Binding Site Information of Target
| Target General Information | Top | ||||
|---|---|---|---|---|---|
| Target ID | T16739 | Target Info | |||
| Target Name | Lysine-specific histone demethylase 1 (LSD) | ||||
| Synonyms | Lysine-specific histone demethylase 1A; LSD1; KIAA0601; KDM1; Flavin-containing amine oxidase domain-containing protein 2; BRAF35-HDAC complex protein BHC110; AOF2 | ||||
| Target Type | Clinical trial Target | ||||
| Gene Name | KDM1A | ||||
| Biochemical Class | CH-NH(2) donor oxidoreductase | ||||
| UniProt ID | |||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| Ligand Name: CC-90011 | Ligand Info | |||||
| Structure Description | Crystal structure of Lysine Specific Demethylase 1 (LSD1) with CC-90011 | PDB:6W4K | ||||
| Method | X-ray diffraction | Resolution | 2.93 Å | Mutation | No | [1] |
| PDB Sequence |
VEGAAFQSRL
183 PHDRMTSQEA193 ACFPDIISGP203 QQTQKVFLFI213 RNRTLQLWLD223 NPKIQLTFEA 233 TLQQLEAPYN243 SDTVLVHRVH253 SYLERHGLIN263 FGIYKRIKPL273 PTKKTGKVII 283 IGSGVSGLAA293 ARQLQSFGMD303 VTLLEARDRV313 GGRVATFRKG323 NYVADLGAMV 333 VTGLGGNPMM351 ELAKIKQKCP361 LYEANGQAVP371 KEKDEMVEQE381 FNRLLEATSY 391 LSHQLDFNVL401 NNKPVSLGQA411 LEVVIQLQEK421 HVKDEQIEHW431 KKIVKTQEEL 441 KELLNKMVNL451 KEKIKELHQQ461 YKEASEVKPP471 RDITAEFLVK481 SKHRDLTALC 491 KEYDELAETQ501 GKLEEKLQEL511 EANPPSDVYL521 SSRDRQILDW531 HFANLEFANA 541 TPLSTLSLKH551 WDQDDDFEFT561 GSHLTVRNGY571 SCVPVALAEG581 LDIKLNTAVR 591 QVRYTASGCE601 VIAVNTRSTS611 QTFIYKCDAV621 LCTLPLGVLK631 QQPPAVQFVP 641 PLPEWKTSAV651 QRMGFGNLNK661 VVLCFDRVFW671 DPSVNLFGHV681 GSTTASRGEL 691 FLFWNLYKAP701 ILLALVAGEA711 AGIMENISDD721 VIVGRCLAIL731 KGIFGSSAVP 741 QPKETVVSRW751 RADPWARGSY761 SYVAAGSSGN771 DYDLMAQPIT781 PGPSIPGAPQ 791 PIPRLFFAGE801 HTIRNYPATV811 HGALLSGLRE821 AGRIADQFLG831 A |
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GLY330
4.307
MET332
3.345
VAL333
3.111
THR335
3.681
ILE356
3.598
GLN358
2.926
PHE538
3.584
ALA539
3.304
ASN540
4.151
TRP552
4.787
ASP555
2.883
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| Ligand Name: Cinnamic acid | Ligand Info | |||||
| Structure Description | Crystal structure of LSD1-CoREST in complex with (-)-trans-2- phenylcyclopropyl-1-amine | PDB:2XAJ | ||||
| Method | X-ray diffraction | Resolution | 3.30 Å | Mutation | No | [2] |
| PDB Sequence |
PSGVEGAAFQ
180 SRLPHDRMTS190 QEAACFPDII200 SGPQQTQKVF210 LFIRNRTLQL220 WLDNPKIQLT 230 FEATLQQLEA240 PYNSDTVLVH250 RVHSYLERHG260 LINFGIYKRI270 KPLPTKKTGK 280 VIIIGSGVSG290 LAAARQLQSF300 GMDVTLLEAR310 DRVGGRVATF320 RKGNYVADLG 330 AMVVTGLGGN340 PMAVVSKQVN350 MELAKIKQKC360 PLYEANGQAV370 PKEKDEMVEQ 380 EFNRLLEATS390 YLSHQLDFNV400 LNNKPVSLGQ410 ALEVVIQLQE420 KHVKDEQIEH 430 WKKIVKTQEE440 LKELLNKMVN450 LKEKIKELHQ460 QYKEASEVKP470 PRDITAEFLV 480 KSKHRDLTAL490 CKEYDELAET500 QGKLEEKLQE510 LEANPPSDVY520 LSSRDRQILD 530 WHFANLEFAN540 ATPLSTLSLK550 HWDQDDDFEF560 TGSHLTVRNG570 YSCVPVALAE 580 GLDIKLNTAV590 RQVRYTASGC600 EVIAVNTRST610 SQTFIYKCDA620 VLCTLPLGVL 630 KQQPPAVQFV640 PPLPEWKTSA650 VQRMGFGNLN660 KVVLCFDRVF670 WDPSVNLFGH 680 VGSTTASRGE690 LFLFWNLYKA700 PILLALVAGE710 AAGIMENISD720 DVIVGRCLAI 730 LKGIFGSSAV740 PQPKETVVSR750 WRADPWARGS760 YSYVAAGSSG770 NDYDLMAQPI 780 TPGPSIPGAP790 QPIPRLFFAG800 EHTIRNYPAT810 VHGALLSGLR820 EAGRIADQFL 830 GAMYTL
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| Ligand Name: 2,4-diamino-butyric acid | Ligand Info | |||||
| Structure Description | LSD1-CoREST1 in complex with polymyxin E (colistin) | PDB:5L3G | ||||
| Method | X-ray diffraction | Resolution | 3.10 Å | Mutation | No | [3] |
| PDB Sequence |
PSGVEGAAFQ
180 SRLPHDRMTS190 QEAACFPDII200 SGPQQTQKVF210 LFIRNRTLQL220 WLDNPKIQLT 230 FEATLQQLEA240 PYNSDTVLVH250 RVHSYLERHG260 LINFGIYKRI270 KPLPTKKTGK 280 VIIIGSGVSG290 LAAARQLQSF300 GMDVTLLEAR310 DRVGGRVATF320 RKGNYVADLG 330 AMVVTGLGGN340 PMAVVSKQVN350 MELAKIKQKC360 PLYEANGQAV370 PKEKDEMVEQ 380 EFNRLLEATS390 YLSHQLDFNV400 LNNKPVSLGQ410 ALEVVIQLQE420 KHVKDEQIEH 430 WKKIVKTQEE440 LKELLNKMVN450 LKEKIKELHQ460 QYKEASEVKP470 PRDITAEFLV 480 KSKHRDLTAL490 CKEYDELAET500 QGKLEEKLQE510 LEANPPSDVY520 LSSRDRQILD 530 WHFANLEFAN540 ATPLSTLSLK550 HWDQDDDFEF560 TGSHLTVRNG570 YSCVPVALAE 580 GLDIKLNTAV590 RQVRYTASGC600 EVIAVNTRST610 SQTFIYKCDA620 VLCTLPLGVL 630 KQQPPAVQFV640 PPLPEWKTSA650 VQRMGFGNLN660 KVVLCFDRVF670 WDPSVNLFGH 680 VGSTTASRGE690 LFLFWNLYKA700 PILLALVAGE710 AAGIMENISD720 DVIVGRCLAI 730 LKGIFGSSAV740 PQPKETVVSR750 WRADPWARGS760 YSYVAAGSSG770 NDYDLMAQPI 780 TPGPSIPGAP790 QPIPRLFFAG800 EHTIRNYPAT810 VHGALLSGLR820 EAGRIADQFL 830 GAMYTL
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .DAB or .DAB2 or .DAB3 or :3DAB;style chemicals stick;color identity;select .A:358 or .A:536 or .A:539 or .A:540 or .A:552 or .A:555 or .A:556 or .A:559 or .A:564; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: Flavin-Adenine Dinucleotide | Ligand Info | |||||
| Structure Description | LSD1-S2157 five-membered ring adduct model | PDB:6KGO | ||||
| Method | X-ray diffraction | Resolution | 2.25 Å | Mutation | No | [4] |
| PDB Sequence |
SGVEGAAFQS
181 RLPHDRMTSQ191 EAACFPDIIS201 GPQQTQKVFL211 FIRNRTLQLW221 LDNPKIQLTF 231 EATLQQLEAP241 YNSDTVLVHR251 VHSYLERHGL261 INFGIYKRIK271 PLPTKKTGKV 281 IIIGSGVSGL291 AAARQLQSFG301 MDVTLLEARD311 RVGGRVATFR321 KGNYVADLGA 331 MVVTGLGGNP341 MAVVSKQVNM351 ELAKIKQKCP361 LYEANGQAVP371 KEKDEMVEQE 381 FNRLLEATSY391 LSHQLDFNVL401 NNKPVSLGQA411 LEVVIQLQEK421 HVKDEQIEHW 431 KKIVKTQEEL441 KELLNKMVNL451 KEKIKELHQQ461 YKEADITAEF478 LVKSKHRDLT 488 ALCKEYDELA498 ETQGKLEEKL508 QELEANPPSD518 VYLSSRDRQI528 LDWHFANLEF 538 ANATPLSTLS548 LKHWDQDDDF558 EFTGSHLTVR568 NGYSCVPVAL578 AEGLDIKLNT 588 AVRQVRYTAS598 GCEVIAVNTR608 STSQTFIYKC618 DAVLCTLPLG628 VLKQQPPAVQ 638 FVPPLPEWKT648 SAVQRMGFGN658 LNKVVLCFDR668 VFWDPSVNLF678 GHVGSTTASR 688 GELFLFWNLY698 KAPILLALVA708 GEAAGIMENI718 SDDVIVGRCL728 AILKGIFGSS 738 AVPQPKETVV748 SRWRADPWAR758 GSYSYVAAGS768 SGNDYDLMAQ778 PITPGPPIPR 795 LFFAGEHTIR805 NYPATVHGAL815 LSGLREAGRI825 ADQFLGA
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .FAD or .FAD2 or .FAD3 or :3FAD;style chemicals stick;color identity;select .A:284 or .A:285 or .A:286 or .A:287 or .A:288 or .A:289 or .A:290 or .A:307 or .A:308 or .A:309 or .A:310 or .A:314 or .A:315 or .A:316 or .A:317 or .A:329 or .A:330 or .A:331 or .A:332 or .A:333 or .A:571 or .A:588 or .A:589 or .A:590 or .A:591 or .A:624 or .A:625 or .A:626 or .A:629 or .A:637 or .A:659 or .A:661 or .A:751 or .A:756 or .A:759 or .A:760 or .A:761 or .A:800 or .A:801 or .A:809 or .A:810 or .A:811 or .A:812 or .A:814; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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ILE284
3.893
GLY285
3.153
SER286
3.809
GLY287
3.528
VAL288
3.630
SER289
2.758
GLY290
4.300
LEU307
3.514
GLU308
2.633
ALA309
3.207
ARG310
2.800
GLY314
3.492
GLY315
3.235
ARG316
2.797
VAL317
3.935
LEU329
3.546
GLY330
3.593
ALA331
3.224
MET332
2.784
VAL333
2.862
TYR571
4.804
THR588
3.665
ALA589
3.723
VAL590
2.925
ARG591
4.610
THR624
3.356
LEU625
3.309
PRO626
3.534
VAL629
4.221
VAL637
3.651
LEU659
3.589
LYS661
4.226
TRP751
3.396
TRP756
3.393
GLY759
4.840
SER760
3.760
TYR761
3.552
GLY800
3.101
GLU801
2.891
ALA809
3.481
THR810
3.259
VAL811
2.871
HIS812
4.670
ALA814
3.439
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: (6s)-5,6,7,8-Tetrahydrofolate | Ligand Info | |||||
| Structure Description | Structure of LSD1-CoREST-Tetrahydrofolate complex | PDB:4KUM | ||||
| Method | X-ray diffraction | Resolution | 3.05 Å | Mutation | No | [5] |
| PDB Sequence |
PSGVEGAAFQ
180 SRLPHDRMTS190 QEAACFPDII200 SGPQQTQKVF210 LFIRNRTLQL220 WLDNPKIQLT 230 FEATLQQLEA240 PYNSDTVLVH250 RVHSYLERHG260 LINFGIYKRI270 KPLPTKKTGK 280 VIIIGSGVSG290 LAAARQLQSF300 GMDVTLLEAR310 DRVGGRVATF320 RKGNYVADLG 330 AMVVTGLGGN340 PMAVVSKQVN350 MELAKIKQKC360 PLYEANGQAV370 PKEKDEMVEQ 380 EFNRLLEATS390 YLSHQLDFNV400 LNNKPVSLGQ410 ALEVVIQLQE420 KHVKDEQIEH 430 WKKIVKTQEE440 LKELLNKMVN450 LKEKIKELHQ460 QYKEASEVKP470 PRDITAEFLV 480 KSKHRDLTAL490 CKEYDELAET500 QGKLEEKLQE510 LEANPPSDVY520 LSSRDRQILD 530 WHFANLEFAN540 ATPLSTLSLK550 HWDQDDDFEF560 TGSHLTVRNG570 YSCVPVALAE 580 GLDIKLNTAV590 RQVRYTASGC600 EVIAVNTRST610 SQTFIYKCDA620 VLCTLPLGVL 630 KQQPPAVQFV640 PPLPEWKTSA650 VQRMGFGNLN660 KVVLCFDRVF670 WDPSVNLFGH 680 VGSTTASRGE690 LFLFWNLYKA700 PILLALVAGE710 AAGIMENISD720 DVIVGRCLAI 730 LKGIFGSSAV740 PQPKETVVSR750 WRADPWARGS760 YSYVAAGSSG770 NDYDLMAQPI 780 TPGPSIPGAP790 QPIPRLFFAG800 EHTIRNYPAT810 VHGALLSGLR820 EAGRIADQFL 830 GAMYTL
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .THG or .THG2 or .THG3 or :3THG;style chemicals stick;color identity;select .A:333 or .A:335 or .A:356 or .A:358 or .A:538 or .A:539 or .A:559 or .A:564 or .A:677 or .A:695 or .A:761 or .A:808 or .A:809 or .A:810; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: D-lysine | Ligand Info | |||||
| Structure Description | LSD1/CoREST1 complex with macrocyclic peptide inhibitor | PDB:6S35 | ||||
| Method | X-ray diffraction | Resolution | 3.10 Å | Mutation | No | [6] |
| PDB Sequence |
SGVEGAAFQS
181 RLPHDRMTSQ191 EAACFPDIIS201 GPQQTQKVFL211 FIRNRTLQLW221 LDNPKIQLTF 231 EATLQQLEAP241 YNSDTVLVHR251 VHSYLERHGL261 INFGIYKRIK271 PLPTKKTGKV 281 IIIGSGVSGL291 AAARQLQSFG301 MDVTLLEARD311 RVGGRVATFR321 KGNYVADLGA 331 MVVTGLGGNP341 MAVVSKQVNM351 ELAKIKQKCP361 LYEANGQAVP371 KEKDEMVEQE 381 FNRLLEATSY391 LSHQLDFNVL401 NNKPVSLGQA411 LEVVIQLQEK421 HVKDEQIEHW 431 KKIVKTQEEL441 KELLNKMVNL451 KEKIKELHQQ461 YKEASEVKPP471 RDITAEFLVK 481 SKHRDLTALC491 KEYDELAETQ501 GKLEEKLQEL511 EANPPSDVYL521 SSRDRQILDW 531 HFANLEFANA541 TPLSTLSLKH551 WDQDDDFEFT561 GSHLTVRNGY571 SCVPVALAEG 581 LDIKLNTAVR591 QVRYTASGCE601 VIAVNTRSTS611 QTFIYKCDAV621 LCTLPLGVLK 631 QQPPAVQFVP641 PLPEWKTSAV651 QRMGFGNLNK661 VVLCFDRVFW671 DPSVNLFGHV 681 GSTTASRGEL691 FLFWNLYKAP701 ILLALVAGEA711 AGIMENISDD721 VIVGRCLAIL 731 KGIFGSSAVP741 QPKETVVSRW751 RADPWARGSY761 SYVAAGSSGN771 DYDLMAQPIT 781 PGPSIPGAPQ791 PIPRLFFAGE801 HTIRNYPATV811 HGALLSGLRE821 AGRIADQFLG 831 AM
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .DLY or .DLY2 or .DLY3 or :3DLY;style chemicals stick;color identity;select .A:358 or .A:360 or .A:379 or .A:531 or .A:535 or .A:538 or .A:677 or .A:693 or .A:695; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: Benzyl (2r)-2-{[4-(3-Oxopropyl)phenyl]carbamoyl}pyrrolidine-1-Carboxylate | Ligand Info | |||||
| Structure Description | LSD1(KDM1A)-CoREST in complex with Z-Pro derivative of MC2580 | PDB:4UXN | ||||
| Method | X-ray diffraction | Resolution | 2.85 Å | Mutation | No | [7] |
| PDB Sequence |
PSGVEGAAFQ
180 SRLPHDRMTS190 QEAACFPDII200 SGPQQTQKVF210 LFIRNRTLQL220 WLDNPKIQLT 230 FEATLQQLEA240 PYNSDTVLVH250 RVHSYLERHG260 LINFGIYKRI270 KPLPTKKTGK 280 VIIIGSGVSG290 LAAARQLQSF300 GMDVTLLEAR310 DRVGGRVATF320 RKGNYVADLG 330 AMVVTGLGGN340 PMAVVSKQVN350 MELAKIKQKC360 PLYEANGQAV370 PKEKDEMVEQ 380 EFNRLLEATS390 YLSHQLDFNV400 LNNKPVSLGQ410 ALEVVIQLQE420 KHVKDEQIEH 430 WKKIVKTQEE440 LKELLNKMVN450 LKEKIKELHQ460 QYKEASEVKP470 PRDITAEFLV 480 KSKHRDLTAL490 CKEYDELAET500 QGKLEEKLQE510 LEANPPSDVY520 LSSRDRQILD 530 WHFANLEFAN540 ATPLSTLSLK550 HWDQDDDFEF560 TGSHLTVRNG570 YSCVPVALAE 580 GLDIKLNTAV590 RQVRYTASGC600 EVIAVNTRST610 SQTFIYKCDA620 VLCTLPLGVL 630 KQQPPAVQFV640 PPLPEWKTSA650 VQRMGFGNLN660 KVVLCFDRVF670 WDPSVNLFGH 680 VGSTTASRGE690 LFLFWNLYKA700 PILLALVAGE710 AAGIMENISD720 DVIVGRCLAI 730 LKGIFGSSAV740 PQPKETVVSR750 WRADPWARGS760 YSYVAAGSSG770 NDYDLMAQPI 780 TPGPSIPGAP790 QPIPRLFFAG800 EHTIRNYPAT810 VHGALLSGLR820 EAGRIADQFL 830 GAMYTL
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .M8A or .M8A2 or .M8A3 or :3M8A;style chemicals stick;color identity;select .A:330 or .A:331 or .A:332 or .A:333 or .A:335 or .A:538 or .A:539 or .A:555 or .A:556 or .A:559 or .A:564 or .A:659 or .A:661 or .A:761 or .A:808 or .A:809 or .A:810; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 4-Ethyl-~{n}-[3-(Methoxymethyl)-2-[[4-[[(3~{r})-Pyrrolidin-3-Yl]methoxy]phenoxy]methyl]phenyl]thieno[3,2-B]pyrrole-5-Carboxamide | Ligand Info | |||||
| Structure Description | Structure of the KDM1A/CoREST complex with the inhibitor 4-ethyl-N-[3-(methoxymethyl)-2-[[4-[[(3R)-pyrrolidin-3-yl]methoxy]phenoxy]methyl]phenyl]thieno[3,2-b]pyrrole-5-carboxamide | PDB:5LHH | ||||
| Method | X-ray diffraction | Resolution | 3.05 Å | Mutation | No | [8] |
| PDB Sequence |
PSGVEGAAFQ
180 SRLPHDRMTS190 QEAACFPDII200 SGPQQTQKVF210 LFIRNRTLQL220 WLDNPKIQLT 230 FEATLQQLEA240 PYNSDTVLVH250 RVHSYLERHG260 LINFGIYKRI270 KPLPTKKTGK 280 VIIIGSGVSG290 LAAARQLQSF300 GMDVTLLEAR310 DRVGGRVATF320 RKGNYVADLG 330 AMVVTGLGGN340 PMAVVSKQVN350 MELAKIKQKC360 PLYEANGQAV370 PKEKDEMVEQ 380 EFNRLLEATS390 YLSHQLDFNV400 LNNKPVSLGQ410 ALEVVIQLQE420 KHVKDEQIEH 430 WKKIVKTQEE440 LKELLNKMVN450 LKEKIKELHQ460 QYKEASEVKP470 PRDITAEFLV 480 KSKHRDLTAL490 CKEYDELAET500 QGKLEEKLQE510 LEANPPSDVY520 LSSRDRQILD 530 WHFANLEFAN540 ATPLSTLSLK550 HWDQDDDFEF560 TGSHLTVRNG570 YSCVPVALAE 580 GLDIKLNTAV590 RQVRYTASGC600 EVIAVNTRST610 SQTFIYKCDA620 VLCTLPLGVL 630 KQQPPAVQFV640 PPLPEWKTSA650 VQRMGFGNLN660 KVVLCFDRVF670 WDPSVNLFGH 680 VGSTTASRGE690 LFLFWNLYKA700 PILLALVAGE710 AAGIMENISD720 DVIVGRCLAI 730 LKGIFGSSAV740 PQPKETVVSR750 WRADPWARGS760 YSYVAAGSSG770 NDYDLMAQPI 780 TPGPSIPGAP790 QPIPRLFFAG800 EHTIRNYPAT810 VHGALLSGLR820 EAGRIADQFL 830 GAMYTL
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .6X0 or .6X02 or .6X03 or :36X0;style chemicals stick;color identity;select .A:333 or .A:335 or .A:356 or .A:358 or .A:538 or .A:539 or .A:540 or .A:555 or .A:564 or .A:659 or .A:677 or .A:695 or .A:697 or .A:761 or .A:762 or .A:808 or .A:809 or .A:810; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 3-(4-Bromophenyl)propanamide | Ligand Info | |||||
| Structure Description | Crystal structure of LSD1-CoREST in complex with para-bromo-(-)-trans- 2-phenylcyclopropyl-1-amine | PDB:2XAG | ||||
| Method | X-ray diffraction | Resolution | 3.10 Å | Mutation | No | [2] |
| PDB Sequence |
PSGVEGAAFQ
180 SRLPHDRMTS190 QEAACFPDII200 SGPQQTQKVF210 LFIRNRTLQL220 WLDNPKIQLT 230 FEATLQQLEA240 PYNSDTVLVH250 RVHSYLERHG260 LINFGIYKRI270 KPLPTKKTGK 280 VIIIGSGVSG290 LAAARQLQSF300 GMDVTLLEAR310 DRVGGRVATF320 RKGNYVADLG 330 AMVVTGLGGN340 PMAVVSKQVN350 MELAKIKQKC360 PLYEANGQAV370 PKEKDEMVEQ 380 EFNRLLEATS390 YLSHQLDFNV400 LNNKPVSLGQ410 ALEVVIQLQE420 KHVKDEQIEH 430 WKKIVKTQEE440 LKELLNKMVN450 LKEKIKELHQ460 QYKEASEVKP470 PRDITAEFLV 480 KSKHRDLTAL490 CKEYDELAET500 QGKLEEKLQE510 LEANPPSDVY520 LSSRDRQILD 530 WHFANLEFAN540 ATPLSTLSLK550 HWDQDDDFEF560 TGSHLTVRNG570 YSCVPVALAE 580 GLDIKLNTAV590 RQVRYTASGC600 EVIAVNTRST610 SQTFIYKCDA620 VLCTLPLGVL 630 KQQPPAVQFV640 PPLPEWKTSA650 VQRMGFGNLN660 KVVLCFDRVF670 WDPSVNLFGH 680 VGSTTASRGE690 LFLFWNLYKA700 PILLALVAGE710 AAGIMENISD720 DVIVGRCLAI 730 LKGIFGSSAV740 PQPKETVVSR750 WRADPWARGS760 YSYVAAGSSG770 NDYDLMAQPI 780 TPGPSIPGAP790 QPIPRLFFAG800 EHTIRNYPAT810 VHGALLSGLR820 EAGRIADQFL 830 GAMYTL
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .TCF or .TCF2 or .TCF3 or :3TCF;style chemicals stick;color identity;select .A:330 or .A:331 or .A:332 or .A:333 or .A:335 or .A:538 or .A:539 or .A:659 or .A:661 or .A:761 or .A:809 or .A:810 or .A:812; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: 3-Phenylpropanal | Ligand Info | |||||
| Structure Description | Crystal structure of LSD1-CoREST in complex with (+)-trans-2- phenylcyclopropyl-1-amine | PDB:2XAH | ||||
| Method | X-ray diffraction | Resolution | 3.10 Å | Mutation | No | [2] |
| PDB Sequence |
PSGVEGAAFQ
180 SRLPHDRMTS190 QEAACFPDII200 SGPQQTQKVF210 LFIRNRTLQL220 WLDNPKIQLT 230 FEATLQQLEA240 PYNSDTVLVH250 RVHSYLERHG260 LINFGIYKRI270 KPLPTKKTGK 280 VIIIGSGVSG290 LAAARQLQSF300 GMDVTLLEAR310 DRVGGRVATF320 RKGNYVADLG 330 AMVVTGLGGN340 PMAVVSKQVN350 MELAKIKQKC360 PLYEANGQAV370 PKEKDEMVEQ 380 EFNRLLEATS390 YLSHQLDFNV400 LNNKPVSLGQ410 ALEVVIQLQE420 KHVKDEQIEH 430 WKKIVKTQEE440 LKELLNKMVN450 LKEKIKELHQ460 QYKEASEVKP470 PRDITAEFLV 480 KSKHRDLTAL490 CKEYDELAET500 QGKLEEKLQE510 LEANPPSDVY520 LSSRDRQILD 530 WHFANLEFAN540 ATPLSTLSLK550 HWDQDDDFEF560 TGSHLTVRNG570 YSCVPVALAE 580 GLDIKLNTAV590 RQVRYTASGC600 EVIAVNTRST610 SQTFIYKCDA620 VLCTLPLGVL 630 KQQPPAVQFV640 PPLPEWKTSA650 VQRMGFGNLN660 KVVLCFDRVF670 WDPSVNLFGH 680 VGSTTASRGE690 LFLFWNLYKA700 PILLALVAGE710 AAGIMENISD720 DVIVGRCLAI 730 LKGIFGSSAV740 PQPKETVVSR750 WRADPWARGS760 YSYVAAGSSG770 NDYDLMAQPI 780 TPGPSIPGAP790 QPIPRLFFAG800 EHTIRNYPAT810 VHGALLSGLR820 EAGRIADQFL 830 GAMYTL
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .3PL or .3PL2 or .3PL3 or :33PL;style chemicals stick;color identity;select .A:331 or .A:332 or .A:333 or .A:335 or .A:538 or .A:539 or .A:659 or .A:661 or .A:695 or .A:761 or .A:809; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 5-[4-Cyclobutyl-1-[2-(4-piperidin-4-yloxyphenoxy)ethyl]imidazol-2-yl]-4-methyl-thieno[3,2-b]pyrrole | Ligand Info | |||||
| Structure Description | Structure of the KDM1A/CoREST complex with the inhibitor 2-[3-{4-chloro-3-[(4-chlorophenyl)ethynyl]phenyl}-1-(3-morpholin-4-ylpropyl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl]-2-oxoethanol | PDB:6TE1 | ||||
| Method | X-ray diffraction | Resolution | 3.11 Å | Mutation | No | [9] |
| PDB Sequence |
PSGVEGAAFQ
180 SRLPHDRMTS190 QEAACFPDII200 SGPQQTQKVF210 LFIRNRTLQL220 WLDNPKIQLT 230 FEATLQQLEA240 PYNSDTVLVH250 RVHSYLERHG260 LINFGIYKRI270 KPLPTKKTGK 280 VIIIGSGVSG290 LAAARQLQSF300 GMDVTLLEAR310 DRVGGRVATF320 RKGNYVADLG 330 AMVVTGLGGN340 PMAVVSKQVN350 MELAKIKQKC360 PLYEANGQAV370 PKEKDEMVEQ 380 EFNRLLEATS390 YLSHQLDFNV400 LNNKPVSLGQ410 ALEVVIQLQE420 KHVKDEQIEH 430 WKKIVKTQEE440 LKELLNKMVN450 LKEKIKELHQ460 QYKEASEVKP470 PRDITAEFLV 480 KSKHRDLTAL490 CKEYDELAET500 QGKLEEKLQE510 LEANPPSDVY520 LSSRDRQILD 530 WHFANLEFAN540 ATPLSTLSLK550 HWDQDDDFEF560 TGSHLTVRNG570 YSCVPVALAE 580 GLDIKLNTAV590 RQVRYTASGC600 EVIAVNTRST610 SQTFIYKCDA620 VLCTLPLGVL 630 KQQPPAVQFV640 PPLPEWKTSA650 VQRMGFGNLN660 KVVLCFDRVF670 WDPSVNLFGH 680 VGSTTASRGE690 LFLFWNLYKA700 PILLALVAGE710 AAGIMENISD720 DVIVGRCLAI 730 LKGIFGSSAV740 PQPKETVVSR750 WRADPWARGS760 YSYVAAGSSG770 NDYDLMAQPI 780 TPGPSIPGAP790 QPIPRLFFAG800 EHTIRNYPAT810 VHGALLSGLR820 EAGRIADQFL 830 GAMYTL
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .N4K or .N4K2 or .N4K3 or :3N4K;style chemicals stick;color identity;select .A:332 or .A:333 or .A:335 or .A:356 or .A:358 or .A:360 or .A:379 or .A:531 or .A:532 or .A:535 or .A:536 or .A:538 or .A:539 or .A:540 or .A:552 or .A:553 or .A:555 or .A:556 or .A:564 or .A:659 or .A:661 or .A:677 or .A:693 or .A:695 or .A:697 or .A:704 or .A:706 or .A:761 or .A:808 or .A:809 or .A:810; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
MET332
3.232
VAL333
3.583
THR335
3.407
ILE356
3.536
GLN358
3.000
CYS360
3.923
GLU379
3.197
TRP531
3.577
HIS532
3.825
ASN535
2.787
LEU536
3.779
PHE538
3.671
ALA539
3.447
ASN540
3.792
TRP552
3.461
ASP553
4.688
|
|||||
| Ligand Name: 3-[4-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]phenyl]propanoic acid | Ligand Info | |||||
| Structure Description | Crystal structure of LSD1-CoREST in complex with a tranylcypromine derivative (MC2580, 14e) | PDB:2XAS | ||||
| Method | X-ray diffraction | Resolution | 3.20 Å | Mutation | No | [2] |
| PDB Sequence |
PSGVEGAAFQ
180 SRLPHDRMTS190 QEAACFPDII200 SGPQQTQKVF210 LFIRNRTLQL220 WLDNPKIQLT 230 FEATLQQLEA240 PYNSDTVLVH250 RVHSYLERHG260 LINFGIYKRI270 KPLPTKKTGK 280 VIIIGSGVSG290 LAAARQLQSF300 GMDVTLLEAR310 DRVGGRVATF320 RKGNYVADLG 330 AMVVTGLGGN340 PMAVVSKQVN350 MELAKIKQKC360 PLYEANGQAV370 PKEKDEMVEQ 380 EFNRLLEATS390 YLSHQLDFNV400 LNNKPVSLGQ410 ALEVVIQLQE420 KHVKDEQIEH 430 WKKIVKTQEE440 LKELLNKMVN450 LKEKIKELHQ460 QYKEASEVKP470 PRDITAEFLV 480 KSKHRDLTAL490 CKEYDELAET500 QGKLEEKLQE510 LEANPPSDVY520 LSSRDRQILD 530 WHFANLEFAN540 ATPLSTLSLK550 HWDQDDDFEF560 TGSHLTVRNG570 YSCVPVALAE 580 GLDIKLNTAV590 RQVRYTASGC600 EVIAVNTRST610 SQTFIYKCDA620 VLCTLPLGVL 630 KQQPPAVQFV640 PPLPEWKTSA650 VQRMGFGNLN660 KVVLCFDRVF670 WDPSVNLFGH 680 VGSTTASRGE690 LFLFWNLYKA700 PILLALVAGE710 AAGIMENISD720 DVIVGRCLAI 730 LKGIFGSSAV740 PQPKETVVSR750 WRADPWARGS760 YSYVAAGSSG770 NDYDLMAQPI 780 TPGPSIPGAP790 QPIPRLFFAG800 EHTIRNYPAT810 VHGALLSGLR820 EAGRIADQFL 830 GAMYTL
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .M80 or .M802 or .M803 or :3M80;style chemicals stick;color identity;select .A:330 or .A:331 or .A:332 or .A:333 or .A:335 or .A:538 or .A:539 or .A:555 or .A:556 or .A:557 or .A:558 or .A:559 or .A:564 or .A:659 or .A:661 or .A:761 or .A:808 or .A:809 or .A:810 or .A:812; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLY330
4.249
ALA331
4.541
MET332
3.525
VAL333
4.834
THR335
3.423
PHE538
3.995
ALA539
3.660
ASP555
3.250
ASP556
3.560
ASP557
4.583
|
|||||
| Ligand Name: 3-{4-[(Phenylcarbonyl)amino]phenyl}propanoic acid | Ligand Info | |||||
| Structure Description | Crystal structure of LSD1-CoREST in complex with a tranylcypromine derivative (MC2584, 13b) | PDB:2XAQ | ||||
| Method | X-ray diffraction | Resolution | 3.20 Å | Mutation | No | [2] |
| PDB Sequence |
PSGVEGAAFQ
180 SRLPHDRMTS190 QEAACFPDII200 SGPQQTQKVF210 LFIRNRTLQL220 WLDNPKIQLT 230 FEATLQQLEA240 PYNSDTVLVH250 RVHSYLERHG260 LINFGIYKRI270 KPLPTKKTGK 280 VIIIGSGVSG290 LAAARQLQSF300 GMDVTLLEAR310 DRVGGRVATF320 RKGNYVADLG 330 AMVVTGLGGN340 PMAVVSKQVN350 MELAKIKQKC360 PLYEANGQAV370 PKEKDEMVEQ 380 EFNRLLEATS390 YLSHQLDFNV400 LNNKPVSLGQ410 ALEVVIQLQE420 KHVKDEQIEH 430 WKKIVKTQEE440 LKELLNKMVN450 LKEKIKELHQ460 QYKEASEVKP470 PRDITAEFLV 480 KSKHRDLTAL490 CKEYDELAET500 QGKLEEKLQE510 LEANPPSDVY520 LSSRDRQILD 530 WHFANLEFAN540 ATPLSTLSLK550 HWDQDDDFEF560 TGSHLTVRNG570 YSCVPVALAE 580 GLDIKLNTAV590 RQVRYTASGC600 EVIAVNTRST610 SQTFIYKCDA620 VLCTLPLGVL 630 KQQPPAVQFV640 PPLPEWKTSA650 VQRMGFGNLN660 KVVLCFDRVF670 WDPSVNLFGH 680 VGSTTASRGE690 LFLFWNLYKA700 PILLALVAGE710 AAGIMENISD720 DVIVGRCLAI 730 LKGIFGSSAV740 PQPKETVVSR750 WRADPWARGS760 YSYVAAGSSG770 NDYDLMAQPI 780 TPGPSIPGAP790 QPIPRLFFAG800 EHTIRNYPAT810 VHGALLSGLR820 EAGRIADQFL 830 GAMYTL
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .M84 or .M842 or .M843 or :3M84;style chemicals stick;color identity;select .A:330 or .A:331 or .A:332 or .A:333 or .A:335 or .A:538 or .A:539 or .A:555 or .A:556 or .A:559 or .A:564 or .A:661 or .A:761 or .A:808 or .A:809 or .A:810 or .A:812; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 4-Methyl-N-[4-[[4-[(1-Methyl-4-Piperidyl)oxy]phenoxy]methyl]phenyl]thieno[3,2-B]pyrrole-5-Carboxamide | Ligand Info | |||||
| Structure Description | Structure of the KDM1A/CoREST complex with the inhibitor 4-methyl-N-[4-[[4-(1-methylpiperidin-4-yl)oxyphenoxy]methyl]phenyl]thieno[3,2-b]pyrrole-5-carboxamide | PDB:5LHG | ||||
| Method | X-ray diffraction | Resolution | 3.34 Å | Mutation | No | [8] |
| PDB Sequence |
PSGVEGAAFQ
180 SRLPHDRMTS190 QEAACFPDII200 SGPQQTQKVF210 LFIRNRTLQL220 WLDNPKIQLT 230 FEATLQQLEA240 PYNSDTVLVH250 RVHSYLERHG260 LINFGIYKRI270 KPLPTKKTGK 280 VIIIGSGVSG290 LAAARQLQSF300 GMDVTLLEAR310 DRVGGRVATF320 RKGNYVADLG 330 AMVVTGLGGN340 PMAVVSKQVN350 MELAKIKQKC360 PLYEANGQAV370 PKEKDEMVEQ 380 EFNRLLEATS390 YLSHQLDFNV400 LNNKPVSLGQ410 ALEVVIQLQE420 KHVKDEQIEH 430 WKKIVKTQEE440 LKELLNKMVN450 LKEKIKELHQ460 QYKEASEVKP470 PRDITAEFLV 480 KSKHRDLTAL490 CKEYDELAET500 QGKLEEKLQE510 LEANPPSDVY520 LSSRDRQILD 530 WHFANLEFAN540 ATPLSTLSLK550 HWDQDDDFEF560 TGSHLTVRNG570 YSCVPVALAE 580 GLDIKLNTAV590 RQVRYTASGC600 EVIAVNTRST610 SQTFIYKCDA620 VLCTLPLGVL 630 KQQPPAVQFV640 PPLPEWKTSA650 VQRMGFGNLN660 KVVLCFDRVF670 WDPSVNLFGH 680 VGSTTASRGE690 LFLFWNLYKA700 PILLALVAGE710 AAGIMENISD720 DVIVGRCLAI 730 LKGIFGSSAV740 PQPKETVVSR750 WRADPWARGS760 YSYVAAGSSG770 NDYDLMAQPI 780 TPGPSIPGAP790 QPIPRLFFAG800 EHTIRNYPAT810 VHGALLSGLR820 EAGRIADQFL 830 GAMYTL
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .6X3 or .6X32 or .6X33 or :36X3;style chemicals stick;color identity;select .A:332 or .A:333 or .A:335 or .A:356 or .A:357 or .A:358 or .A:359 or .A:360 or .A:375 or .A:379 or .A:531 or .A:532 or .A:535 or .A:538 or .A:539 or .A:540 or .A:552 or .A:555 or .A:556 or .A:559 or .A:564 or .A:659 or .A:677 or .A:693 or .A:695 or .A:706 or .A:761 or .A:762 or .A:763 or .A:764 or .A:808 or .A:809 or .A:810; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
MET332
4.372
VAL333
3.597
THR335
3.479
ILE356
4.283
LYS357
4.560
GLN358
3.432
LYS359
4.766
CYS360
3.246
ASP375
3.951
GLU379
2.886
TRP531
4.038
HIS532
4.498
ASN535
3.224
PHE538
3.191
ALA539
3.205
ASN540
4.096
TRP552
3.456
|
|||||
| Ligand Name: N-[3-(ethoxymethyl)-2-[[4-[[(3R)-pyrrolidin-3-yl]methoxy]phenoxy]methyl]phenyl]-4-methylthieno[3,2-b]pyrrole-5-carboxamide | Ligand Info | |||||
| Structure Description | Structure of the KDM1A/CoREST complex with the inhibitor N-[3-(ethoxymethyl)-2-[[4-[[(3R)-pyrrolidin-3-yl]methoxy]phenoxy]methyl]phenyl]-4-methylthieno[3,2-b]pyrrole-5-carboxamide | PDB:5LHI | ||||
| Method | X-ray diffraction | Resolution | 3.40 Å | Mutation | No | [8] |
| PDB Sequence |
PSGVEGAAFQ
180 SRLPHDRMTS190 QEAACFPDII200 SGPQQTQKVF210 LFIRNRTLQL220 WLDNPKIQLT 230 FEATLQQLEA240 PYNSDTVLVH250 RVHSYLERHG260 LINFGIYKRI270 KPLPTKKTGK 280 VIIIGSGVSG290 LAAARQLQSF300 GMDVTLLEAR310 DRVGGRVATF320 RKGNYVADLG 330 AMVVTGLGGN340 PMAVVSKQVN350 MELAKIKQKC360 PLYEANGQAV370 PKEKDEMVEQ 380 EFNRLLEATS390 YLSHQLDFNV400 LNNKPVSLGQ410 ALEVVIQLQE420 KHVKDEQIEH 430 WKKIVKTQEE440 LKELLNKMVN450 LKEKIKELHQ460 QYKEASEVKP470 PRDITAEFLV 480 KSKHRDLTAL490 CKEYDELAET500 QGKLEEKLQE510 LEANPPSDVY520 LSSRDRQILD 530 WHFANLEFAN540 ATPLSTLSLK550 HWDQDDDFEF560 TGSHLTVRNG570 YSCVPVALAE 580 GLDIKLNTAV590 RQVRYTASGC600 EVIAVNTRST610 SQTFIYKCDA620 VLCTLPLGVL 630 KQQPPAVQFV640 PPLPEWKTSA650 VQRMGFGNLN660 KVVLCFDRVF670 WDPSVNLFGH 680 VGSTTASRGE690 LFLFWNLYKA700 PILLALVAGE710 AAGIMENISD720 DVIVGRCLAI 730 LKGIFGSSAV740 PQPKETVVSR750 WRADPWARGS760 YSYVAAGSSG770 NDYDLMAQPI 780 TPGPSIPGAP790 QPIPRLFFAG800 EHTIRNYPAT810 VHGALLSGLR820 EAGRIADQFL 830 GAMYTL
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .6X5 or .6X52 or .6X53 or :36X5;style chemicals stick;color identity;select .A:332 or .A:333 or .A:335 or .A:356 or .A:358 or .A:538 or .A:539 or .A:540 or .A:555 or .A:559 or .A:564 or .A:659 or .A:677 or .A:695 or .A:761 or .A:762 or .A:808 or .A:809 or .A:810; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: Lsd1-IN-18 | Ligand Info | |||||
| Structure Description | Human LSD1/CoREST bound to the quinazoline inhibitor MC4106 | PDB:6TUY | ||||
| Method | X-ray diffraction | Resolution | 2.60 Å | Mutation | No | [10] |
| PDB Sequence |
PSGVEGAAFQ
180 SRLPHDRMTS190 QEAACFPDII200 SGPQQTQKVF210 LFIRNRTLQL220 WLDNPKIQLT 230 FEATLQQLEA240 PYNSDTVLVH250 RVHSYLERHG260 LINFGIYKRI270 KPLPTKKTGK 280 VIIIGSGVSG290 LAAARQLQSF300 GMDVTLLEAR310 DRVGGRVATF320 RKGNYVADLG 330 AMVVTGLGGN340 PMAVVSKQVN350 MELAKIKQKC360 PLYEANGQAV370 PKEKDEMVEQ 380 EFNRLLEATS390 YLSHQLDFNV400 LNNKPVSLGQ410 ALEVVIQLQE420 KHVKDEQIEH 430 WKKIVKTQEE440 LKELLNKMVN450 LKEKIKELHQ460 QYKEASEVKP470 PRDITAEFLV 480 KSKHRDLTAL490 CKEYDELAET500 QGKLEEKLQE510 LEANPPSDVY520 LSSRDRQILD 530 WHFANLEFAN540 ATPLSTLSLK550 HWDQDDDFEF560 TGSHLTVRNG570 YSCVPVALAE 580 GLDIKLNTAV590 RQVRYTASGC600 EVIAVNTRST610 SQTFIYKCDA620 VLCTLPLGVL 630 KQQPPAVQFV640 PPLPEWKTSA650 VQRMGFGNLN660 KVVLCFDRVF670 WDPSVNLFGH 680 VGSTTASRGE690 LFLFWNLYKA700 PILLALVAGE710 AAGIMENISD720 DVIVGRCLAI 730 LKGIFGSSAV740 PQPKETVVSR750 WRADPWARGS760 YSYVAAGSSG770 NDYDLMAQPI 780 TPGPSIPGAP790 QPIPRLFFAG800 EHTIRNYPAT810 VHGALLSGLR820 EAGRIADQFL 830 GAMYTLP
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .NY8 or .NY82 or .NY83 or :3NY8;style chemicals stick;color identity;select .A:333 or .A:335 or .A:358 or .A:382 or .A:383 or .A:386 or .A:535 or .A:536 or .A:538 or .A:539 or .A:540 or .A:552 or .A:553 or .A:555 or .A:556 or .A:557 or .A:558 or .A:559 or .A:564 or .A:761 or .A:808 or .A:809 or .A:810; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
VAL333
4.308
THR335
4.342
GLN358
3.546
PHE382
3.915
ASN383
3.216
LEU386
3.172
ASN535
3.426
LEU536
3.572
PHE538
3.009
ALA539
3.286
ASN540
3.695
TRP552
2.977
|
|||||
| Ligand Name: [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2R,3S,4S)-5-[5-[(1S)-1-azanyl-1,3-diphenyl-propyl]-7,8-dimethyl-2,4-bis(oxidanylidene)-4ah-benzo[g]pteridin-10-yl]-2,3,4-tris(oxidanyl)pentyl] hydrogen | Ligand Info | |||||
| Structure Description | LSD1(KDM1A)-CoREST in complex with 1-Benzyl-Tranylcypromine | PDB:4UV8 | ||||
| Method | X-ray diffraction | Resolution | 2.80 Å | Mutation | No | [11] |
| PDB Sequence |
PSGVEGAAFQ
180 SRLPHDRMTS190 QEAACFPDII200 SGPQQTQKVF210 LFIRNRTLQL220 WLDNPKIQLT 230 FEATLQQLEA240 PYNSDTVLVH250 RVHSYLERHG260 LINFGIYKRI270 KPLPTKKTGK 280 VIIIGSGVSG290 LAAARQLQSF300 GMDVTLLEAR310 DRVGGRVATF320 RKGNYVADLG 330 AMVVTGLGGN340 PMAVVSKQVN350 MELAKIKQKC360 PLYEANGQAV370 PKEKDEMVEQ 380 EFNRLLEATS390 YLSHQLDFNV400 LNNKPVSLGQ410 ALEVVIQLQE420 KHVKDEQIEH 430 WKKIVKTQEE440 LKELLNKMVN450 LKEKIKELHQ460 QYKEASEVKP470 PRDITAEFLV 480 KSKHRDLTAL490 CKEYDELAET500 QGKLEEKLQE510 LEANPPSDVY520 LSSRDRQILD 530 WHFANLEFAN540 ATPLSTLSLK550 HWDQDDDFEF560 TGSHLTVRNG570 YSCVPVALAE 580 GLDIKLNTAV590 RQVRYTASGC600 EVIAVNTRST610 SQTFIYKCDA620 VLCTLPLGVL 630 KQQPPAVQFV640 PPLPEWKTSA650 VQRMGFGNLN660 KVVLCFDRVF670 WDPSVNLFGH 680 VGSTTASRGE690 LFLFWNLYKA700 PILLALVAGE710 AAGIMENISD720 DVIVGRCLAI 730 LKGIFGSSAV740 PQPKETVVSR750 WRADPWARGS760 YSYVAAGSSG770 NDYDLMAQPI 780 TPGPSIPGAP790 QPIPRLFFAG800 EHTIRNYPAT810 VHGALLSGLR820 EAGRIADQFL 830 GAMYTL
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .D69 or .D692 or .D693 or :3D69;style chemicals stick;color identity;select .A:284 or .A:285 or .A:286 or .A:287 or .A:288 or .A:289 or .A:290 or .A:307 or .A:308 or .A:309 or .A:310 or .A:314 or .A:315 or .A:316 or .A:317 or .A:329 or .A:330 or .A:331 or .A:332 or .A:333 or .A:335 or .A:538 or .A:539 or .A:540 or .A:555 or .A:564 or .A:571 or .A:588 or .A:589 or .A:590 or .A:624 or .A:625 or .A:626 or .A:629 or .A:637 or .A:659 or .A:661 or .A:751 or .A:755 or .A:756 or .A:760 or .A:761 or .A:762 or .A:800 or .A:801 or .A:808 or .A:809 or .A:810 or .A:811 or .A:812 or .A:814; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ILE284
3.924
GLY285
3.302
SER286
4.125
GLY287
3.338
VAL288
3.260
SER289
2.886
GLY290
4.256
LEU307
3.335
GLU308
2.591
ALA309
3.341
ARG310
3.027
GLY314
3.409
GLY315
3.224
ARG316
2.855
VAL317
3.830
LEU329
3.400
GLY330
3.106
ALA331
3.375
MET332
3.263
VAL333
2.789
THR335
4.018
PHE538
3.402
ALA539
3.412
ASN540
3.928
ASP555
3.317
HIS564
4.890
TYR571
4.723
THR588
3.521
ALA589
3.733
VAL590
2.920
THR624
3.387
LEU625
3.343
PRO626
3.409
VAL629
4.037
VAL637
3.673
LEU659
4.208
LYS661
3.811
TRP751
3.668
PRO755
4.966
TRP756
3.436
SER760
3.459
TYR761
3.131
SER762
4.977
GLY800
3.251
GLU801
2.895
PRO808
4.666
ALA809
3.220
THR810
2.984
VAL811
2.778
HIS812
4.401
ALA814
3.485
|
|||||
| Ligand Name: [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4S)-5-[(1S,4R)-4-amino-4,8,9-trimethyl-15,17-dioxo-2-phenyl-5,12,14,16-tetrazatetracyclo[11.4.0.01,5.06,11]heptadeca-6(11),7,9,13-tetraen-12-yl]-2,3,4-trihydroxypentyl] hydrogen phosphate | Ligand Info | |||||
| Structure Description | LSD1(KDM1A)-CoREST in complex with 1-Methyl-Tranylcypromine (1S,2R) | PDB:4UVB | ||||
| Method | X-ray diffraction | Resolution | 2.80 Å | Mutation | No | [11] |
| PDB Sequence |
PSGVEGAAFQ
180 SRLPHDRMTS190 QEAACFPDII200 SGPQQTQKVF210 LFIRNRTLQL220 WLDNPKIQLT 230 FEATLQQLEA240 PYNSDTVLVH250 RVHSYLERHG260 LINFGIYKRI270 KPLPTKKTGK 280 VIIIGSGVSG290 LAAARQLQSF300 GMDVTLLEAR310 DRVGGRVATF320 RKGNYVADLG 330 AMVVTGLGGN340 PMAVVSKQVN350 MELAKIKQKC360 PLYEANGQAV370 PKEKDEMVEQ 380 EFNRLLEATS390 YLSHQLDFNV400 LNNKPVSLGQ410 ALEVVIQLQE420 KHVKDEQIEH 430 WKKIVKTQEE440 LKELLNKMVN450 LKEKIKELHQ460 QYKEASEVKP470 PRDITAEFLV 480 KSKHRDLTAL490 CKEYDELAET500 QGKLEEKLQE510 LEANPPSDVY520 LSSRDRQILD 530 WHFANLEFAN540 ATPLSTLSLK550 HWDQDDDFEF560 TGSHLTVRNG570 YSCVPVALAE 580 GLDIKLNTAV590 RQVRYTASGC600 EVIAVNTRST610 SQTFIYKCDA620 VLCTLPLGVL 630 KQQPPAVQFV640 PPLPEWKTSA650 VQRMGFGNLN660 KVVLCFDRVF670 WDPSVNLFGH 680 VGSTTASRGE690 LFLFWNLYKA700 PILLALVAGE710 AAGIMENISD720 DVIVGRCLAI 730 LKGIFGSSAV740 PQPKETVVSR750 WRADPWARGS760 YSYVAAGSSG770 NDYDLMAQPI 780 TPGPSIPGAP790 QPIPRLFFAG800 EHTIRNYPAT810 VHGALLSGLR820 EAGRIADQFL 830 GAMYTL
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .D51 or .D512 or .D513 or :3D51;style chemicals stick;color identity;select .A:284 or .A:285 or .A:286 or .A:287 or .A:288 or .A:289 or .A:290 or .A:307 or .A:308 or .A:309 or .A:310 or .A:314 or .A:315 or .A:316 or .A:317 or .A:329 or .A:330 or .A:331 or .A:332 or .A:333 or .A:335 or .A:538 or .A:539 or .A:571 or .A:588 or .A:589 or .A:590 or .A:624 or .A:625 or .A:626 or .A:629 or .A:637 or .A:659 or .A:661 or .A:751 or .A:755 or .A:756 or .A:760 or .A:761 or .A:800 or .A:801 or .A:809 or .A:810 or .A:811 or .A:812 or .A:814; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ILE284
3.986
GLY285
3.277
SER286
4.096
GLY287
3.386
VAL288
3.337
SER289
2.717
GLY290
4.303
LEU307
3.422
GLU308
2.533
ALA309
3.297
ARG310
2.978
GLY314
3.338
GLY315
3.166
ARG316
2.895
VAL317
3.938
LEU329
3.247
GLY330
3.111
ALA331
3.247
MET332
3.011
VAL333
2.684
THR335
4.685
PHE538
4.103
ALA539
2.981
TYR571
4.631
THR588
3.499
ALA589
3.689
VAL590
2.910
THR624
3.359
LEU625
3.288
PRO626
3.483
VAL629
3.943
VAL637
3.632
LEU659
3.748
LYS661
3.902
TRP751
3.461
PRO755
4.963
TRP756
3.409
SER760
3.406
TYR761
3.134
GLY800
3.199
GLU801
2.883
ALA809
3.319
THR810
2.868
VAL811
2.855
HIS812
4.518
ALA814
3.441
|
|||||
| Ligand Name: [[(2R,3S,4S)-5-[(4aS)-4a-[(1S)-3-imino-1-phenylbutyl]-7,8-dimethyl-2,4-dioxo-5H-benzo[g]pteridin-10-yl]-2,3,4-trihydroxypentoxy]-hydroxyphosphoryl] [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate | Ligand Info | |||||
| Structure Description | LSD1(KDM1A)-CoREST in complex with 1-Methyl-Tranylcypromine (1R,2S) | PDB:4UVA | ||||
| Method | X-ray diffraction | Resolution | 2.90 Å | Mutation | No | [11] |
| PDB Sequence |
PSGVEGAAFQ
180 SRLPHDRMTS190 QEAACFPDII200 SGPQQTQKVF210 LFIRNRTLQL220 WLDNPKIQLT 230 FEATLQQLEA240 PYNSDTVLVH250 RVHSYLERHG260 LINFGIYKRI270 KPLPTKKTGK 280 VIIIGSGVSG290 LAAARQLQSF300 GMDVTLLEAR310 DRVGGRVATF320 RKGNYVADLG 330 AMVVTGLGGN340 PMAVVSKQVN350 MELAKIKQKC360 PLYEANGQAV370 PKEKDEMVEQ 380 EFNRLLEATS390 YLSHQLDFNV400 LNNKPVSLGQ410 ALEVVIQLQE420 KHVKDEQIEH 430 WKKIVKTQEE440 LKELLNKMVN450 LKEKIKELHQ460 QYKEASEVKP470 PRDITAEFLV 480 KSKHRDLTAL490 CKEYDELAET500 QGKLEEKLQE510 LEANPPSDVY520 LSSRDRQILD 530 WHFANLEFAN540 ATPLSTLSLK550 HWDQDDDFEF560 TGSHLTVRNG570 YSCVPVALAE 580 GLDIKLNTAV590 RQVRYTASGC600 EVIAVNTRST610 SQTFIYKCDA620 VLCTLPLGVL 630 KQQPPAVQFV640 PPLPEWKTSA650 VQRMGFGNLN660 KVVLCFDRVF670 WDPSVNLFGH 680 VGSTTASRGE690 LFLFWNLYKA700 PILLALVAGE710 AAGIMENISD720 DVIVGRCLAI 730 LKGIFGSSAV740 PQPKETVVSR750 WRADPWARGS760 YSYVAAGSSG770 NDYDLMAQPI 780 TPGPSIPGAP790 QPIPRLFFAG800 EHTIRNYPAT810 VHGALLSGLR820 EAGRIADQFL 830 GAMYTL
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .D73 or .D732 or .D733 or :3D73;style chemicals stick;color identity;select .A:284 or .A:285 or .A:286 or .A:287 or .A:288 or .A:289 or .A:290 or .A:307 or .A:308 or .A:309 or .A:310 or .A:314 or .A:315 or .A:316 or .A:317 or .A:329 or .A:330 or .A:331 or .A:332 or .A:333 or .A:334 or .A:335 or .A:538 or .A:539 or .A:564 or .A:571 or .A:588 or .A:589 or .A:590 or .A:624 or .A:625 or .A:626 or .A:629 or .A:637 or .A:659 or .A:661 or .A:751 or .A:755 or .A:756 or .A:760 or .A:761 or .A:800 or .A:801 or .A:808 or .A:809 or .A:810 or .A:811 or .A:812 or .A:814; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ILE284
3.963
GLY285
3.267
SER286
4.117
GLY287
3.300
VAL288
3.310
SER289
2.883
GLY290
4.197
LEU307
3.411
GLU308
2.546
ALA309
3.352
ARG310
2.998
GLY314
3.360
GLY315
3.166
ARG316
2.883
VAL317
3.815
LEU329
3.394
GLY330
3.223
ALA331
3.511
MET332
3.199
VAL333
2.756
VAL334
4.971
THR335
3.896
PHE538
3.479
ALA539
3.577
HIS564
4.955
TYR571
4.450
THR588
3.552
ALA589
3.708
VAL590
2.891
THR624
3.375
LEU625
3.332
PRO626
3.427
VAL629
3.912
VAL637
3.640
LEU659
4.149
LYS661
3.758
TRP751
3.724
PRO755
4.880
TRP756
3.370
SER760
3.521
TYR761
3.069
GLY800
3.221
GLU801
2.908
PRO808
4.776
ALA809
3.182
THR810
2.854
VAL811
2.842
HIS812
4.416
ALA814
3.512
|
|||||
| Ligand Name: [[(2R,3S,4S)-5-[(4aS,10aS)-4a-[(1S)-3-imino-1-phenylpentyl]-7,8-dimethyl-2,4-dioxo-5,10a-dihydro-1H-benzo[g]pteridin-10-yl]-2,3,4-trihydroxypentoxy]-hydroxyphosphoryl] [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate | Ligand Info | |||||
| Structure Description | LSD1(KDM1A)-CoREST in complex with 1-Ethyl-Tranylcypromine | PDB:4UV9 | ||||
| Method | X-ray diffraction | Resolution | 3.00 Å | Mutation | No | [11] |
| PDB Sequence |
PSGVEGAAFQ
180 SRLPHDRMTS190 QEAACFPDII200 SGPQQTQKVF210 LFIRNRTLQL220 WLDNPKIQLT 230 FEATLQQLEA240 PYNSDTVLVH250 RVHSYLERHG260 LINFGIYKRI270 KPLPTKKTGK 280 VIIIGSGVSG290 LAAARQLQSF300 GMDVTLLEAR310 DRVGGRVATF320 RKGNYVADLG 330 AMVVTGLGGN340 PMAVVSKQVN350 MELAKIKQKC360 PLYEANGQAV370 PKEKDEMVEQ 380 EFNRLLEATS390 YLSHQLDFNV400 LNNKPVSLGQ410 ALEVVIQLQE420 KHVKDEQIEH 430 WKKIVKTQEE440 LKELLNKMVN450 LKEKIKELHQ460 QYKEASEVKP470 PRDITAEFLV 480 KSKHRDLTAL490 CKEYDELAET500 QGKLEEKLQE510 LEANPPSDVY520 LSSRDRQILD 530 WHFANLEFAN540 ATPLSTLSLK550 HWDQDDDFEF560 TGSHLTVRNG570 YSCVPVALAE 580 GLDIKLNTAV590 RQVRYTASGC600 EVIAVNTRST610 SQTFIYKCDA620 VLCTLPLGVL 630 KQQPPAVQFV640 PPLPEWKTSA650 VQRMGFGNLN660 KVVLCFDRVF670 WDPSVNLFGH 680 VGSTTASRGE690 LFLFWNLYKA700 PILLALVAGE710 AAGIMENISD720 DVIVGRCLAI 730 LKGIFGSSAV740 PQPKETVVSR750 WRADPWARGS760 YSYVAAGSSG770 NDYDLMAQPI 780 TPGPSIPGAP790 QPIPRLFFAG800 EHTIRNYPAT810 VHGALLSGLR820 EAGRIADQFL 830 GAMYTL
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .D70 or .D702 or .D703 or :3D70;style chemicals stick;color identity;select .A:284 or .A:285 or .A:286 or .A:287 or .A:288 or .A:289 or .A:290 or .A:307 or .A:308 or .A:309 or .A:310 or .A:314 or .A:315 or .A:316 or .A:317 or .A:329 or .A:330 or .A:331 or .A:332 or .A:333 or .A:334 or .A:335 or .A:538 or .A:539 or .A:564 or .A:571 or .A:588 or .A:589 or .A:590 or .A:624 or .A:625 or .A:626 or .A:629 or .A:637 or .A:659 or .A:661 or .A:751 or .A:756 or .A:759 or .A:760 or .A:761 or .A:800 or .A:801 or .A:808 or .A:809 or .A:810 or .A:811 or .A:812 or .A:814; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ILE284
4.068
GLY285
3.299
SER286
4.183
GLY287
3.195
VAL288
3.287
SER289
2.993
GLY290
4.031
LEU307
3.343
GLU308
2.455
ALA309
3.221
ARG310
3.092
GLY314
3.327
GLY315
3.178
ARG316
2.879
VAL317
3.717
LEU329
3.409
GLY330
3.274
ALA331
3.325
MET332
3.143
VAL333
2.741
VAL334
4.983
THR335
3.752
PHE538
3.339
ALA539
3.892
HIS564
4.853
TYR571
4.217
THR588
3.411
ALA589
3.614
VAL590
2.819
THR624
3.394
LEU625
3.308
PRO626
3.393
VAL629
4.051
VAL637
3.496
LEU659
4.044
LYS661
3.800
TRP751
3.599
TRP756
3.343
GLY759
4.958
SER760
3.512
TYR761
2.923
GLY800
3.249
GLU801
2.987
PRO808
4.065
ALA809
3.137
THR810
3.115
VAL811
2.777
HIS812
4.311
ALA814
3.508
|
|||||
| Ligand Name: [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2R,3S,4S)-5-[5-[(1S)-1-azanyl-1,3-diphenyl-propyl]-7,8-dimethyl-2,4-bis(oxidanylidene)-4ah-benzo[g]pteridin-10-yl]-2,3,4-tris(oxidanyl)pentyl] hydrogen | Ligand Info | |||||
| Structure Description | LSD1(KDM1A)-CoREST in complex with 1-Phenyl-Tranylcypromine | PDB:4UVC | ||||
| Method | X-ray diffraction | Resolution | 3.10 Å | Mutation | No | [11] |
| PDB Sequence |
PSGVEGAAFQ
180 SRLPHDRMTS190 QEAACFPDII200 SGPQQTQKVF210 LFIRNRTLQL220 WLDNPKIQLT 230 FEATLQQLEA240 PYNSDTVLVH250 RVHSYLERHG260 LINFGIYKRI270 KPLPTKKTGK 280 VIIIGSGVSG290 LAAARQLQSF300 GMDVTLLEAR310 DRVGGRVATF320 RKGNYVADLG 330 AMVVTGLGGN340 PMAVVSKQVN350 MELAKIKQKC360 PLYEANGQAV370 PKEKDEMVEQ 380 EFNRLLEATS390 YLSHQLDFNV400 LNNKPVSLGQ410 ALEVVIQLQE420 KHVKDEQIEH 430 WKKIVKTQEE440 LKELLNKMVN450 LKEKIKELHQ460 QYKEASEVKP470 PRDITAEFLV 480 KSKHRDLTAL490 CKEYDELAET500 QGKLEEKLQE510 LEANPPSDVY520 LSSRDRQILD 530 WHFANLEFAN540 ATPLSTLSLK550 HWDQDDDFEF560 TGSHLTVRNG570 YSCVPVALAE 580 GLDIKLNTAV590 RQVRYTASGC600 EVIAVNTRST610 SQTFIYKCDA620 VLCTLPLGVL 630 KQQPPAVQFV640 PPLPEWKTSA650 VQRMGFGNLN660 KVVLCFDRVF670 WDPSVNLFGH 680 VGSTTASRGE690 LFLFWNLYKA700 PILLALVAGE710 AAGIMENISD720 DVIVGRCLAI 730 LKGIFGSSAV740 PQPKETVVSR750 WRADPWARGS760 YSYVAAGSSG770 NDYDLMAQPI 780 TPGPSIPGAP790 QPIPRLFFAG800 EHTIRNYPAT810 VHGALLSGLR820 EAGRIADQFL 830 GAMYTL
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .D52 or .D522 or .D523 or :3D52;style chemicals stick;color identity;select .A:284 or .A:285 or .A:286 or .A:287 or .A:288 or .A:289 or .A:290 or .A:307 or .A:308 or .A:309 or .A:310 or .A:313 or .A:314 or .A:315 or .A:316 or .A:317 or .A:329 or .A:330 or .A:331 or .A:332 or .A:333 or .A:334 or .A:335 or .A:538 or .A:539 or .A:564 or .A:571 or .A:588 or .A:589 or .A:590 or .A:624 or .A:625 or .A:626 or .A:629 or .A:637 or .A:659 or .A:661 or .A:695 or .A:706 or .A:751 or .A:756 or .A:760 or .A:761 or .A:800 or .A:801 or .A:809 or .A:810 or .A:811 or .A:812 or .A:814; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ILE284
4.133
GLY285
3.358
SER286
4.005
GLY287
3.171
VAL288
3.286
SER289
2.770
GLY290
4.191
LEU307
3.387
GLU308
2.446
ALA309
3.301
ARG310
3.024
VAL313
4.496
GLY314
3.413
GLY315
3.170
ARG316
2.827
VAL317
3.814
LEU329
3.274
GLY330
3.193
ALA331
3.330
MET332
3.026
VAL333
2.624
VAL334
4.996
THR335
4.612
PHE538
3.547
ALA539
3.860
HIS564
4.637
TYR571
4.313
THR588
3.555
ALA589
3.711
VAL590
3.014
THR624
3.322
LEU625
3.255
PRO626
3.296
VAL629
4.070
VAL637
3.745
LEU659
3.981
LYS661
3.372
TRP695
4.141
LEU706
4.553
TRP751
3.311
TRP756
3.161
SER760
3.635
TYR761
2.932
GLY800
3.269
GLU801
2.925
ALA809
3.466
THR810
3.386
VAL811
2.822
HIS812
4.416
ALA814
3.604
|
|||||
| Ligand Name: N~4~-(1-Benzylpiperidin-4-Yl)-N~2~-[3-(Dimethylamino)propyl]-6,7-Dimethoxyquinazoline-2,4-Diamine | Ligand Info | |||||
| Structure Description | LSD1-CoREST1 in complex with quinazoline-derivative reversible inhibitor | PDB:5L3E | ||||
| Method | X-ray diffraction | Resolution | 2.80 Å | Mutation | No | [3] |
| PDB Sequence |
PSGVEGAAFQ
180 SRLPHDRMTS190 QEAACFPDII200 SGPQQTQKVF210 LFIRNRTLQL220 WLDNPKIQLT 230 FEATLQQLEA240 PYNSDTVLVH250 RVHSYLERHG260 LINFGIYKRI270 KPLPTKKTGK 280 VIIIGSGVSG290 LAAARQLQSF300 GMDVTLLEAR310 DRVGGRVATF320 RKGNYVADLG 330 AMVVTGLGGN340 PMAVVSKQVN350 MELAKIKQKC360 PLYEANGQAV370 PKEKDEMVEQ 380 EFNRLLEATS390 YLSHQLDFNV400 LNNKPVSLGQ410 ALEVVIQLQE420 KHVKDEQIEH 430 WKKIVKTQEE440 LKELLNKMVN450 LKEKIKELHQ460 QYKEASEVKP470 PRDITAEFLV 480 KSKHRDLTAL490 CKEYDELAET500 QGKLEEKLQE510 LEANPPSDVY520 LSSRDRQILD 530 WHFANLEFAN540 ATPLSTLSLK550 HWDQDDDFEF560 TGSHLTVRNG570 YSCVPVALAE 580 GLDIKLNTAV590 RQVRYTASGC600 EVIAVNTRST610 SQTFIYKCDA620 VLCTLPLGVL 630 KQQPPAVQFV640 PPLPEWKTSA650 VQRMGFGNLN660 KVVLCFDRVF670 WDPSVNLFGH 680 VGSTTASRGE690 LFLFWNLYKA700 PILLALVAGE710 AAGIMENISD720 DVIVGRCLAI 730 LKGIFGSSAV740 PQPKETVVSR750 WRADPWARGS760 YSYVAAGSSG770 NDYDLMAQPI 780 TPGPSIPGAP790 QPIPRLFFAG800 EHTIRNYPAT810 VHGALLSGLR820 EAGRIADQFL 830 GAMYTL
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .E11 or .E112 or .E113 or :3E11;style chemicals stick;color identity;select .A:179 or .A:333 or .A:356 or .A:358 or .A:380 or .A:382 or .A:383 or .A:384 or .A:386 or .A:387 or .A:390 or .A:535 or .A:536 or .A:538 or .A:539 or .A:540 or .A:552 or .A:553 or .A:555 or .A:556 or .A:557 or .A:558 or .A:559 or .A:560 or .A:561 or .A:562 or .A:563 or .A:564 or .A:677 or .A:695 or .A:761 or .A:808 or .A:809 or .A:810; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
PHE179
4.898
VAL333
4.250
ILE356
4.250
GLN358
3.315
GLN380
3.922
PHE382
4.368
ASN383
3.173
ARG384
3.622
LEU386
3.478
GLU387
3.406
SER390
3.656
ASN535
3.470
LEU536
3.698
PHE538
3.873
ALA539
3.635
ASN540
4.159
TRP552
3.557
|
|||||
| Ligand Name: 4-Methyl-~{n}-[2-[[4-(1-Methylpiperidin-4-Yl)oxyphenoxy]methyl]phenyl]thieno[3,2-B]pyrrole-5-Carboxamide | Ligand Info | |||||
| Structure Description | Thieno[3,2-b]pyrrole-5-carboxamides as Novel Reversible Inhibitors of Histone Lysine Demethylase KDM1A/LSD1: Compound 15 | PDB:5LGT | ||||
| Method | X-ray diffraction | Resolution | 3.00 Å | Mutation | No | [8] |
| PDB Sequence |
PSGVEGAAFQ
180 SRLPHDRMTS190 QEAACFPDII200 SGPQQTQKVF210 LFIRNRTLQL220 WLDNPKIQLT 230 FEATLQQLEA240 PYNSDTVLVH250 RVHSYLERHG260 LINFGIYKRI270 KPLPTKKTGK 280 VIIIGSGVSG290 LAAARQLQSF300 GMDVTLLEAR310 DRVGGRVATF320 RKGNYVADLG 330 AMVVTGLGGN340 PMAVVSKQVN350 MELAKIKQKC360 PLYEANGQAV370 PKEKDEMVEQ 380 EFNRLLEATS390 YLSHQLDFNV400 LNNKPVSLGQ410 ALEVVIQLQE420 KHVKDEQIEH 430 WKKIVKTQEE440 LKELLNKMVN450 LKEKIKELHQ460 QYKEASEVKP470 PRDITAEFLV 480 KSKHRDLTAL490 CKEYDELAET500 QGKLEEKLQE510 LEANPPSDVY520 LSSRDRQILD 530 WHFANLEFAN540 ATPLSTLSLK550 HWDQDDDFEF560 TGSHLTVRNG570 YSCVPVALAE 580 GLDIKLNTAV590 RQVRYTASGC600 EVIAVNTRST610 SQTFIYKCDA620 VLCTLPLGVL 630 KQQPPAVQFV640 PPLPEWKTSA650 VQRMGFGNLN660 KVVLCFDRVF670 WDPSVNLFGH 680 VGSTTASRGE690 LFLFWNLYKA700 PILLALVAGE710 AAGIMENISD720 DVIVGRCLAI 730 LKGIFGSSAV740 PQPKETVVSR750 WRADPWARGS760 YSYVAAGSSG770 NDYDLMAQPI 780 TPGPSIPGAP790 QPIPRLFFAG800 EHTIRNYPAT810 VHGALLSGLR820 EAGRIADQFL 830 GAMYTL
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .6W3 or .6W32 or .6W33 or :36W3;style chemicals stick;color identity;select .A:332 or .A:333 or .A:335 or .A:356 or .A:358 or .A:538 or .A:539 or .A:540 or .A:555 or .A:564 or .A:659 or .A:661 or .A:677 or .A:695 or .A:697 or .A:761 or .A:762 or .A:808 or .A:809 or .A:810; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
MET332
4.096
VAL333
3.765
THR335
3.572
ILE356
4.348
GLN358
4.765
PHE538
3.437
ALA539
3.172
ASN540
4.040
ASP555
3.645
HIS564
3.859
|
|||||
| Ligand Name: 6-Methylheptanoic acid | Ligand Info | |||||
| Structure Description | LSD1-CoREST1 in complex with polymyxin E (colistin) | PDB:5L3G | ||||
| Method | X-ray diffraction | Resolution | 3.10 Å | Mutation | No | [3] |
| PDB Sequence |
PSGVEGAAFQ
180 SRLPHDRMTS190 QEAACFPDII200 SGPQQTQKVF210 LFIRNRTLQL220 WLDNPKIQLT 230 FEATLQQLEA240 PYNSDTVLVH250 RVHSYLERHG260 LINFGIYKRI270 KPLPTKKTGK 280 VIIIGSGVSG290 LAAARQLQSF300 GMDVTLLEAR310 DRVGGRVATF320 RKGNYVADLG 330 AMVVTGLGGN340 PMAVVSKQVN350 MELAKIKQKC360 PLYEANGQAV370 PKEKDEMVEQ 380 EFNRLLEATS390 YLSHQLDFNV400 LNNKPVSLGQ410 ALEVVIQLQE420 KHVKDEQIEH 430 WKKIVKTQEE440 LKELLNKMVN450 LKEKIKELHQ460 QYKEASEVKP470 PRDITAEFLV 480 KSKHRDLTAL490 CKEYDELAET500 QGKLEEKLQE510 LEANPPSDVY520 LSSRDRQILD 530 WHFANLEFAN540 ATPLSTLSLK550 HWDQDDDFEF560 TGSHLTVRNG570 YSCVPVALAE 580 GLDIKLNTAV590 RQVRYTASGC600 EVIAVNTRST610 SQTFIYKCDA620 VLCTLPLGVL 630 KQQPPAVQFV640 PPLPEWKTSA650 VQRMGFGNLN660 KVVLCFDRVF670 WDPSVNLFGH 680 VGSTTASRGE690 LFLFWNLYKA700 PILLALVAGE710 AAGIMENISD720 DVIVGRCLAI 730 LKGIFGSSAV740 PQPKETVVSR750 WRADPWARGS760 YSYVAAGSSG770 NDYDLMAQPI 780 TPGPSIPGAP790 QPIPRLFFAG800 EHTIRNYPAT810 VHGALLSGLR820 EAGRIADQFL 830 GAMYTL
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .6F5 or .6F52 or .6F53 or :36F5;style chemicals stick;color identity;select .A:358; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: D-2,4-Diaminobutyric acid | Ligand Info | |||||
| Structure Description | LSD1-CoREST1 in complex with polymyxin E (colistin) | PDB:5L3G | ||||
| Method | X-ray diffraction | Resolution | 3.10 Å | Mutation | No | [3] |
| PDB Sequence |
PSGVEGAAFQ
180 SRLPHDRMTS190 QEAACFPDII200 SGPQQTQKVF210 LFIRNRTLQL220 WLDNPKIQLT 230 FEATLQQLEA240 PYNSDTVLVH250 RVHSYLERHG260 LINFGIYKRI270 KPLPTKKTGK 280 VIIIGSGVSG290 LAAARQLQSF300 GMDVTLLEAR310 DRVGGRVATF320 RKGNYVADLG 330 AMVVTGLGGN340 PMAVVSKQVN350 MELAKIKQKC360 PLYEANGQAV370 PKEKDEMVEQ 380 EFNRLLEATS390 YLSHQLDFNV400 LNNKPVSLGQ410 ALEVVIQLQE420 KHVKDEQIEH 430 WKKIVKTQEE440 LKELLNKMVN450 LKEKIKELHQ460 QYKEASEVKP470 PRDITAEFLV 480 KSKHRDLTAL490 CKEYDELAET500 QGKLEEKLQE510 LEANPPSDVY520 LSSRDRQILD 530 WHFANLEFAN540 ATPLSTLSLK550 HWDQDDDFEF560 TGSHLTVRNG570 YSCVPVALAE 580 GLDIKLNTAV590 RQVRYTASGC600 EVIAVNTRST610 SQTFIYKCDA620 VLCTLPLGVL 630 KQQPPAVQFV640 PPLPEWKTSA650 VQRMGFGNLN660 KVVLCFDRVF670 WDPSVNLFGH 680 VGSTTASRGE690 LFLFWNLYKA700 PILLALVAGE710 AAGIMENISD720 DVIVGRCLAI 730 LKGIFGSSAV740 PQPKETVVSR750 WRADPWARGS760 YSYVAAGSSG770 NDYDLMAQPI 780 TPGPSIPGAP790 QPIPRLFFAG800 EHTIRNYPAT810 VHGALLSGLR820 EAGRIADQFL 830 GAMYTL
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .4FO or .4FO2 or .4FO3 or :34FO;style chemicals stick;color identity;select .A:358 or .A:379 or .A:383; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: D-threonine | Ligand Info | |||||
| Structure Description | LSD1-CoREST1 in complex with polymyxin E (colistin) | PDB:5L3G | ||||
| Method | X-ray diffraction | Resolution | 3.10 Å | Mutation | No | [3] |
| PDB Sequence |
PSGVEGAAFQ
180 SRLPHDRMTS190 QEAACFPDII200 SGPQQTQKVF210 LFIRNRTLQL220 WLDNPKIQLT 230 FEATLQQLEA240 PYNSDTVLVH250 RVHSYLERHG260 LINFGIYKRI270 KPLPTKKTGK 280 VIIIGSGVSG290 LAAARQLQSF300 GMDVTLLEAR310 DRVGGRVATF320 RKGNYVADLG 330 AMVVTGLGGN340 PMAVVSKQVN350 MELAKIKQKC360 PLYEANGQAV370 PKEKDEMVEQ 380 EFNRLLEATS390 YLSHQLDFNV400 LNNKPVSLGQ410 ALEVVIQLQE420 KHVKDEQIEH 430 WKKIVKTQEE440 LKELLNKMVN450 LKEKIKELHQ460 QYKEASEVKP470 PRDITAEFLV 480 KSKHRDLTAL490 CKEYDELAET500 QGKLEEKLQE510 LEANPPSDVY520 LSSRDRQILD 530 WHFANLEFAN540 ATPLSTLSLK550 HWDQDDDFEF560 TGSHLTVRNG570 YSCVPVALAE 580 GLDIKLNTAV590 RQVRYTASGC600 EVIAVNTRST610 SQTFIYKCDA620 VLCTLPLGVL 630 KQQPPAVQFV640 PPLPEWKTSA650 VQRMGFGNLN660 KVVLCFDRVF670 WDPSVNLFGH 680 VGSTTASRGE690 LFLFWNLYKA700 PILLALVAGE710 AAGIMENISD720 DVIVGRCLAI 730 LKGIFGSSAV740 PQPKETVVSR750 WRADPWARGS760 YSYVAAGSSG770 NDYDLMAQPI 780 TPGPSIPGAP790 QPIPRLFFAG800 EHTIRNYPAT810 VHGALLSGLR820 EAGRIADQFL 830 GAMYTL
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .DTH or .DTH2 or .DTH3 or :3DTH;style chemicals stick;color identity;select .A:358 or .A:379 or .A:536 or .A:552 or .A:553 or .A:556; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: 4-Methyl-~{n}-[2-[[4-[[(3~{r})-Pyrrolidin-3-Yl]methoxy]phenoxy]methyl]phenyl]thieno[3,2-B]pyrrole-5-Carboxamide | Ligand Info | |||||
| Structure Description | Thieno[3,2-b]pyrrole-5-carboxamides as Novel Reversible Inhibitors of Histone Lysine Demethylase KDM1A/LSD1: Compound 34 | PDB:5LGU | ||||
| Method | X-ray diffraction | Resolution | 3.20 Å | Mutation | No | [8] |
| PDB Sequence |
PSGVEGAAFQ
180 SRLPHDRMTS190 QEAACFPDII200 SGPQQTQKVF210 LFIRNRTLQL220 WLDNPKIQLT 230 FEATLQQLEA240 PYNSDTVLVH250 RVHSYLERHG260 LINFGIYKRI270 KPLPTKKTGK 280 VIIIGSGVSG290 LAAARQLQSF300 GMDVTLLEAR310 DRVGGRVATF320 RKGNYVADLG 330 AMVVTGLGGN340 PMAVVSKQVN350 MELAKIKQKC360 PLYEANGQAV370 PKEKDEMVEQ 380 EFNRLLEATS390 YLSHQLDFNV400 LNNKPVSLGQ410 ALEVVIQLQE420 KHVKDEQIEH 430 WKKIVKTQEE440 LKELLNKMVN450 LKEKIKELHQ460 QYKEASEVKP470 PRDITAEFLV 480 KSKHRDLTAL490 CKEYDELAET500 QGKLEEKLQE510 LEANPPSDVY520 LSSRDRQILD 530 WHFANLEFAN540 ATPLSTLSLK550 HWDQDDDFEF560 TGSHLTVRNG570 YSCVPVALAE 580 GLDIKLNTAV590 RQVRYTASGC600 EVIAVNTRST610 SQTFIYKCDA620 VLCTLPLGVL 630 KQQPPAVQFV640 PPLPEWKTSA650 VQRMGFGNLN660 KVVLCFDRVF670 WDPSVNLFGH 680 VGSTTASRGE690 LFLFWNLYKA700 PILLALVAGE710 AAGIMENISD720 DVIVGRCLAI 730 LKGIFGSSAV740 PQPKETVVSR750 WRADPWARGS760 YSYVAAGSSG770 NDYDLMAQPI 780 TPGPSIPGAP790 QPIPRLFFAG800 EHTIRNYPAT810 VHGALLSGLR820 EAGRIADQFL 830 GAMYTL
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .6W1 or .6W12 or .6W13 or :36W1;style chemicals stick;color identity;select .A:332 or .A:333 or .A:335 or .A:356 or .A:538 or .A:539 or .A:540 or .A:552 or .A:555 or .A:564 or .A:659 or .A:661 or .A:677 or .A:695 or .A:697 or .A:761 or .A:762 or .A:808 or .A:809 or .A:810; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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MET332
4.434
VAL333
3.944
THR335
3.524
ILE356
4.099
PHE538
3.817
ALA539
3.344
ASN540
4.117
TRP552
4.943
ASP555
2.918
HIS564
3.974
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| Ligand Name: 2-N-[3-(dimethylamino)propyl]-6,7-dimethoxy-4-N,4-N-dimethylquinazoline-2,4-diamine | Ligand Info | |||||
| Structure Description | LSD1-CoREST1 in complex with quinazoline-derivative reversible inhibitor | PDB:5LBQ | ||||
| Method | X-ray diffraction | Resolution | 3.30 Å | Mutation | No | [3] |
| PDB Sequence |
PSGVEGAAFQ
180 SRLPHDRMTS190 QEAACFPDII200 SGPQQTQKVF210 LFIRNRTLQL220 WLDNPKIQLT 230 FEATLQQLEA240 PYNSDTVLVH250 RVHSYLERHG260 LINFGIYKRI270 KPLPTKKTGK 280 VIIIGSGVSG290 LAAARQLQSF300 GMDVTLLEAR310 DRVGGRVATF320 RKGNYVADLG 330 AMVVTGLGGN340 PMAVVSKQVN350 MELAKIKQKC360 PLYEANGQAV370 PKEKDEMVEQ 380 EFNRLLEATS390 YLSHQLDFNV400 LNNKPVSLGQ410 ALEVVIQLQE420 KHVKDEQIEH 430 WKKIVKTQEE440 LKELLNKMVN450 LKEKIKELHQ460 QYKEASEVKP470 PRDITAEFLV 480 KSKHRDLTAL490 CKEYDELAET500 QGKLEEKLQE510 LEANPPSDVY520 LSSRDRQILD 530 WHFANLEFAN540 ATPLSTLSLK550 HWDQDDDFEF560 TGSHLTVRNG570 YSCVPVALAE 580 GLDIKLNTAV590 RQVRYTASGC600 EVIAVNTRST610 SQTFIYKCDA620 VLCTLPLGVL 630 KQQPPAVQFV640 PPLPEWKTSA650 VQRMGFGNLN660 KVVLCFDRVF670 WDPSVNLFGH 680 VGSTTASRGE690 LFLFWNLYKA700 PILLALVAGE710 AAGIMENISD720 DVIVGRCLAI 730 LKGIFGSSAV740 PQPKETVVSR750 WRADPWARGS760 YSYVAAGSSG770 NDYDLMAQPI 780 TPGPSIPGAP790 QPIPRLFFAG800 EHTIRNYPAT810 VHGALLSGLR820 EAGRIADQFL 830 GAMYTL
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .767 or .7672 or .7673 or :3767;style chemicals stick;color identity;select .A:358 or .A:382 or .A:383 or .A:386 or .A:387 or .A:390 or .A:535 or .A:536 or .A:539 or .A:540 or .A:552 or .A:553 or .A:555 or .A:556 or .A:559 or .A:562 or .A:563 or .A:564 or .A:761 or .A:762 or .A:809; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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GLN358
3.627
PHE382
4.730
ASN383
2.977
LEU386
3.390
GLU387
4.198
SER390
3.679
ASN535
4.066
LEU536
3.635
ALA539
3.401
ASN540
3.794
TRP552
3.519
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| Ligand Name: d-6-Methyloctanoic acid | Ligand Info | |||||
| Structure Description | LSD1-CoREST1 in complex with polymyxin B | PDB:5L3F | ||||
| Method | X-ray diffraction | Resolution | 3.50 Å | Mutation | No | [3] |
| PDB Sequence |
PSGVEGAAFQ
180 SRLPHDRMTS190 QEAACFPDII200 SGPQQTQKVF210 LFIRNRTLQL220 WLDNPKIQLT 230 FEATLQQLEA240 PYNSDTVLVH250 RVHSYLERHG260 LINFGIYKRI270 KPLPTKKTGK 280 VIIIGSGVSG290 LAAARQLQSF300 GMDVTLLEAR310 DRVGGRVATF320 RKGNYVADLG 330 AMVVTGLGGN340 PMAVVSKQVN350 MELAKIKQKC360 PLYEANGQAV370 PKEKDEMVEQ 380 EFNRLLEATS390 YLSHQLDFNV400 LNNKPVSLGQ410 ALEVVIQLQE420 KHVKDEQIEH 430 WKKIVKTQEE440 LKELLNKMVN450 LKEKIKELHQ460 QYKEASEVKP470 PRDITAEFLV 480 KSKHRDLTAL490 CKEYDELAET500 QGKLEEKLQE510 LEANPPSDVY520 LSSRDRQILD 530 WHFANLEFAN540 ATPLSTLSLK550 HWDQDDDFEF560 TGSHLTVRNG570 YSCVPVALAE 580 GLDIKLNTAV590 RQVRYTASGC600 EVIAVNTRST610 SQTFIYKCDA620 VLCTLPLGVL 630 KQQPPAVQFV640 PPLPEWKTSA650 VQRMGFGNLN660 KVVLCFDRVF670 WDPSVNLFGH 680 VGSTTASRGE690 LFLFWNLYKA700 PILLALVAGE710 AAGIMENISD720 DVIVGRCLAI 730 LKGIFGSSAV740 PQPKETVVSR750 WRADPWARGS760 YSYVAAGSSG770 NDYDLMAQPI 780 TPGPSIPGAP790 QPIPRLFFAG800 EHTIRNYPAT810 VHGALLSGLR820 EAGRIADQFL 830 GAMYTL
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .6FH or .6FH2 or .6FH3 or :36FH;style chemicals stick;color identity;select .A:358 or .A:379; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: N-(3-(methoxymethyl)phenyl)-4-methyl-4H-thieno[3,2-b]pyrrole-5-carboxamide | Ligand Info | |||||
| Structure Description | Thieno[3,2-b]pyrrole-5-carboxamides as Novel Reversible Inhibitors of Histone Lysine Demethylase KDM1A/LSD1: Compound 19 | PDB:5LGN | ||||
| Method | X-ray diffraction | Resolution | 3.20 Å | Mutation | No | [12] |
| PDB Sequence |
PSGVEGAAFQ
180 SRLPHDRMTS190 QEAACFPDII200 SGPQQTQKVF210 LFIRNRTLQL220 WLDNPKIQLT 230 FEATLQQLEA240 PYNSDTVLVH250 RVHSYLERHG260 LINFGIYKRI270 KPLPTKKTGK 280 VIIIGSGVSG290 LAAARQLQSF300 GMDVTLLEAR310 DRVGGRVATF320 RKGNYVADLG 330 AMVVTGLGGN340 PMAVVSKQVN350 MELAKIKQKC360 PLYEANGQAD370 DVKVPKEKDE 380 MVEQEFNRLL390 EATSYLSHQL400 DFNVLNNKPV410 SLGQALEVVI420 QLQEKHVKDE 430 QIEHWKKIVK440 TQEELKELLN450 KMVNLKEKIK460 ELHQQYKEAS470 EVKPPRDITA 480 EFLVKSKHRD490 LTALCKEYDE500 LAETQGKLEE510 KLQELEANPP520 SDVYLSSRDR 530 QILDWHFANL540 EFANATPLST550 LSLKHWDQDD560 DFEFTGSHLT570 VRNGYSCVPV 580 ALAEGLDIKL590 NTAVRQVRYT600 ASGCEVIAVN610 TRSTSQTFIY620 KCDAVLCTLP 630 LGVLKQQPPA640 VQFVPPLPEW650 KTSAVQRMGF660 GNLNKVVLCF670 DRVFWDPSVN 680 LFGHVGSTTA690 SRGELFLFWN700 LYKAPILLAL710 VAGEAAGIME720 NISDDVIVGR 730 CLAILKGIFG740 SSAVPQPKET750 VVSRWRADPW760 ARGSYSYVAA770 GSSGNDYDLM 780 AQPITPGPSI790 PGAPQPIPRL800 FFAGEHTIRN810 YPATVHGALL820 SGLREAGRIA 830 DQFLGAMYTL840
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .6W0 or .6W02 or .6W03 or :36W0;style chemicals stick;color identity;select .A:333 or .A:335 or .A:356 or .A:358 or .A:542 or .A:543 or .A:568 or .A:663 or .A:665 or .A:681 or .A:699 or .A:765 or .A:813 or .A:814; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 3-[3,5-Bis(fluoranyl)-2-phenylmethoxy-phenyl]propanal | Ligand Info | |||||
| Structure Description | LSD1-S2157 five-membered ring adduct model | PDB:6KGO | ||||
| Method | X-ray diffraction | Resolution | 2.25 Å | Mutation | No | [4] |
| PDB Sequence |
SGVEGAAFQS
181 RLPHDRMTSQ191 EAACFPDIIS201 GPQQTQKVFL211 FIRNRTLQLW221 LDNPKIQLTF 231 EATLQQLEAP241 YNSDTVLVHR251 VHSYLERHGL261 INFGIYKRIK271 PLPTKKTGKV 281 IIIGSGVSGL291 AAARQLQSFG301 MDVTLLEARD311 RVGGRVATFR321 KGNYVADLGA 331 MVVTGLGGNP341 MAVVSKQVNM351 ELAKIKQKCP361 LYEANGQAVP371 KEKDEMVEQE 381 FNRLLEATSY391 LSHQLDFNVL401 NNKPVSLGQA411 LEVVIQLQEK421 HVKDEQIEHW 431 KKIVKTQEEL441 KELLNKMVNL451 KEKIKELHQQ461 YKEADITAEF478 LVKSKHRDLT 488 ALCKEYDELA498 ETQGKLEEKL508 QELEANPPSD518 VYLSSRDRQI528 LDWHFANLEF 538 ANATPLSTLS548 LKHWDQDDDF558 EFTGSHLTVR568 NGYSCVPVAL578 AEGLDIKLNT 588 AVRQVRYTAS598 GCEVIAVNTR608 STSQTFIYKC618 DAVLCTLPLG628 VLKQQPPAVQ 638 FVPPLPEWKT648 SAVQRMGFGN658 LNKVVLCFDR668 VFWDPSVNLF678 GHVGSTTASR 688 GELFLFWNLY698 KAPILLALVA708 GEAAGIMENI718 SDDVIVGRCL728 AILKGIFGSS 738 AVPQPKETVV748 SRWRADPWAR758 GSYSYVAAGS768 SGNDYDLMAQ778 PITPGPPIPR 795 LFFAGEHTIR805 NYPATVHGAL815 LSGLREAGRI825 ADQFLGA
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .DJ0 or .DJ02 or .DJ03 or :3DJ0;style chemicals stick;color identity;select .A:330 or .A:331 or .A:332 or .A:333 or .A:335 or .A:538 or .A:539 or .A:564 or .A:659 or .A:661 or .A:761 or .A:808 or .A:809 or .A:810; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: 3-[4-[5-Fluoranyl-2-(trifluoromethyl)phenyl]phenyl]propanal | Ligand Info | |||||
| Structure Description | LSD1-FCPA-MPE five-membered ring adduct model | PDB:6KGQ | ||||
| Method | X-ray diffraction | Resolution | 2.32 Å | Mutation | No | [4] |
| PDB Sequence |
SGVEGAAFQS
181 RLPHDRMTSQ191 EAACFPDIIS201 GPQQTQKVFL211 FIRNRTLQLW221 LDNPKIQLTF 231 EATLQQLEAP241 YNSDTVLVHR251 VHSYLERHGL261 INFGIYKRIK271 PLPTKKTGKV 281 IIIGSGVSGL291 AAARQLQSFG301 MDVTLLEARD311 RVGGRVATFR321 KGNYVADLGA 331 MVVTGLGGNP341 MAVVSKQVNM351 ELAKIKQKCP361 LYEANGQAVP371 KEKDEMVEQE 381 FNRLLEATSY391 LSHQLDFNVL401 NNKPVSLGQA411 LEVVIQLQEK421 HVKDEQIEHW 431 KKIVKTQEEL441 KELLNKMVNL451 KEKIKELHQQ461 YKEASEVRDI474 TAEFLVKSKH 484 RDLTALCKEY494 DELAETQGKL504 EEKLQELEAN514 PPSDVYLSSR524 DRQILDWHFA 534 NLEFANATPL544 STLSLKHWDQ554 DDDFEFTGSH564 LTVRNGYSCV574 PVALAEGLDI 584 KLNTAVRQVR594 YTASGCEVIA604 VNTRSTSQTF614 IYKCDAVLCT624 LPLGVLKQQP 634 PAVQFVPPLP644 EWKTSAVQRM654 GFGNLNKVVL664 CFDRVFWDPS674 VNLFGHVGST 684 TASRGELFLF694 WNLYKAPILL704 ALVAGEAAGI714 MENISDDVIV724 GRCLAILKGI 734 FGSSAVPQPK744 ETVVSRWRAD754 PWARGSYSYV764 AAGSSGNDYD774 LMAQPITPGP 784 PIPRLFFAGE801 HTIRNYPATV811 HGALLSGLRE821 AGRIADQFLG831 A |
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .DJC or .DJC2 or .DJC3 or :3DJC;style chemicals stick;color identity;select .A:330 or .A:331 or .A:332 or .A:333 or .A:335 or .A:538 or .A:539 or .A:555 or .A:559 or .A:564 or .A:659 or .A:661 or .A:761 or .A:809 or .A:810 or .A:812; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: 3-(4-Bromo-2,5-difluorophenyl)propanal | Ligand Info | |||||
| Structure Description | Crystal structure of LSD1 in complex with cis-4-Br-2,5-F2-PCPA (S1024) | PDB:7W3L | ||||
| Method | X-ray diffraction | Resolution | 2.51 Å | Mutation | No | [13] |
| PDB Sequence |
SGVEGAAFQS
181 RLPHDRMTSQ191 EAACFPDIIS201 GPQQTQKVFL211 FIRNRTLQLW221 LDNPKIQLTF 231 EATLQQLEAP241 YNSDTVLVHR251 VHSYLERHGL261 INFGIYKRIK271 PLPTKKTGKV 281 IIIGSGVSGL291 AAARQLQSFG301 MDVTLLEARD311 RVGGRVATFR321 KGNYVADLGA 331 MVVTGLGGNP341 MAVVSKQVNM351 ELAKIKQKCP361 LYEANGQAVP371 KEKDEMVEQE 381 FNRLLEATSY391 LSHQLDFNVL401 NNKPVSLGQA411 LEVVIQLQEK421 HVKDEQIEHW 431 KKIVKTQEEL441 KELLNKMVNL451 KEKIKELHQQ461 YKEADITAEF478 LVKSKHRDLT 488 ALCKEYDELA498 ETQGKLEEKL508 QELEANPPSD518 VYLSSRDRQI528 LDWHFANLEF 538 ANATPLSTLS548 LKHWDQDDDF558 EFTGSHLTVR568 NGYSCVPVAL578 AEGLDIKLNT 588 AVRQVRYTAS598 GCEVIAVNTR608 STSQTFIYKC618 DAVLCTLPLG628 VLKQQPPAVQ 638 FVPPLPEWKT648 SAVQRMGFGN658 LNKVVLCFDR668 VFWDPSVNLF678 GHVGSTTASR 688 GELFLFWNLY698 KAPILLALVA708 GEAAGIMENI718 SDDVIVGRCL728 AILKGIFGSS 738 AVPQPKETVV748 SRWRADPWAR758 GSYSYVAAGS768 SGNDYDLMAQ778 PITPGPPIPR 795 LFFAGEHTIR805 NYPATVHGAL815 LSGLREAGRI825 ADQFLGA
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .8A2 or .8A22 or .8A23 or :38A2;style chemicals stick;color identity;select .A:330 or .A:331 or .A:332 or .A:333 or .A:335 or .A:538 or .A:539 or .A:555 or .A:659 or .A:661 or .A:761 or .A:808 or .A:809 or .A:810; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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||||||
| Ligand Name: L-homoserine | Ligand Info | |||||
| Structure Description | Crystal structure of LSD1-CoREST in complex with peptide 13 | PDB:5H6R | ||||
| Method | X-ray diffraction | Resolution | 2.60 Å | Mutation | No | [14] |
| PDB Sequence |
SGVEGAAFQS
181 RLPHDRMTSQ191 EAACFPDIIS201 GPQQTQKVFL211 FIRNRTLQLW221 LDNPKIQLTF 231 EATLQQLEAP241 YNSDTVLVHR251 VHSYLERHGL261 INFGIYKRIK271 PLPTKKTGKV 281 IIIGSGVSGL291 AAARQLQSFG301 MDVTLLEARD311 RVGGRVATFR321 KGNYVADLGA 331 MVVTGLGGNP341 MAVVSKQVNM351 ELAKIKQKCP361 LYEANGQAVP371 KEKDEMVEQE 381 FNRLLEATSY391 LSHQLDFNVL401 NNKPVSLGQA411 LEVVIQLQEK421 HVKDEQIEHW 431 KKIVKTQEEL441 KELLNKMVNL451 KEKIKELHQQ461 YKEASEVKPP471 RDITAEFLVK 481 SKHRDLTALC491 KEYDELAETQ501 GKLEEKLQEL511 EANPPSDVYL521 SSRDRQILDW 531 HFANLEFANA541 TPLSTLSLKH551 WDQDDDFEFT561 GSHLTVRNGY571 SCVPVALAEG 581 LDIKLNTAVR591 QVRYTASGCE601 VIAVNTRSTS611 QTFIYKCDAV621 LCTLPLGVLK 631 QQPPAVQFVP641 PLPEWKTSAV651 QRMGFGNLNK661 VVLCFDRVFW671 DPSVNLFGHV 681 GSTTASRGEL691 FLFWNLYKAP701 ILLALVAGEA711 AGIMENISDD721 VIVGRCLAIL 731 KGIFGSSAVP741 QPKETVVSRW751 RADPWARGSY761 SYVAAGSSGN771 DYDLMAQPIT 781 PGPSIPGAPQ791 PIPRLFFAGE801 HTIRNYPATV811 HGALLSGLRE821 AGRIADQFLG 831 AM
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .HSE or .HSE2 or .HSE3 or :3HSE;style chemicals stick;color identity;select .A:539 or .A:540 or .A:555 or .A:761 or .A:762 or .A:808 or .A:809 or .A:810; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 3-[3,5-Bis(fluoranyl)-2-[(2-fluoranylpyridin-4-yl)methoxy]phenyl]propanal | Ligand Info | |||||
| Structure Description | Crystal structure of LSD1 in complex with compound 5 | PDB:7VQT | ||||
| Method | X-ray diffraction | Resolution | 2.91 Å | Mutation | No | [15] |
| PDB Sequence |
SGVEGAAFQS
181 RLPHDRMTSQ191 EAACFPDIIS201 GPQQTQKVFL211 FIRNRTLQLW221 LDNPKIQLTF 231 EATLQQLEAP241 YNSDTVLVHR251 VHSYLERHGL261 INFGIYKRIK271 PLPTKKTGKV 281 IIIGSGVSGL291 AAARQLQSFG301 MDVTLLEARD311 RVGGRVATFR321 KGNYVADLGA 331 MVVTGLGGNP341 MAVVSKQVNM351 ELAKIKQKCP361 LYEANGQAVP371 KEKDEMVEQE 381 FNRLLEATSY391 LSHQLDFNVL401 NNKPVSLGQA411 LEVVIQLQEK421 HVKDEQIEHW 431 KKIVKTQEEL441 KELLNKMVNL451 KEKIKELHQQ461 YKEADITAEF478 LVKSKHRDLT 488 ALCKEYDELA498 ETQGKLEEKL508 QELEANPPSD518 VYLSSRDRQI528 LDWHFANLEF 538 ANATPLSTLS548 LKHWDQDDDF558 EFTGSHLTVR568 NGYSCVPVAL578 AEGLDIKLNT 588 AVRQVRYTAS598 GCEVIAVNTR608 STSQTFIYKC618 DAVLCTLPLG628 VLKQQPPAVQ 638 FVPPLPEWKT648 SAVQRMGFGN658 LNKVVLCFDR668 VFWDPSVNLF678 GHVGSTTASR 688 GELFLFWNLY698 KAPILLALVA708 GEAAGIMENI718 SDDVIVGRCL728 AILKGIFGSS 738 AVPQPKETVV748 SRWRADPWAR758 GSYSYVAAGS768 SGNDYDLMAQ778 PITPGPPIPR 795 LFFAGEHTIR805 NYPATVHGAL815 LSGLREAGRI825 ADQFLGA
|
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .7UW or .7UW2 or .7UW3 or :37UW;style chemicals stick;color identity;select .A:328 or .A:330 or .A:331 or .A:332 or .A:333 or .A:335 or .A:538 or .A:539 or .A:564 or .A:659 or .A:661 or .A:695 or .A:704 or .A:706 or .A:761 or .A:809 or .A:810; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
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| Ligand Name: 3-[3,5-Bis(fluoranyl)-2-[(2-fluoranylpyridin-3-yl)methoxy]phenyl]propanal | Ligand Info | |||||
| Structure Description | Crystal structure of LSD1 in complex with compound 4 | PDB:7VQS | ||||
| Method | X-ray diffraction | Resolution | 2.94 Å | Mutation | No | [15] |
| PDB Sequence |
SGVEGAAFQS
181 RLPHDRMTSQ191 EAACFPDIIS201 GPQQTQKVFL211 FIRNRTLQLW221 LDNPKIQLTF 231 EATLQQLEAP241 YNSDTVLVHR251 VHSYLERHGL261 INFGIYKRIK271 PLPTKKTGKV 281 IIIGSGVSGL291 AAARQLQSFG301 MDVTLLEARD311 RVGGRVATFR321 KGNYVADLGA 331 MVVTGLGGNP341 MAVVSKQVNM351 ELAKIKQKCP361 LYEANGQAVP371 KEKDEMVEQE 381 FNRLLEATSY391 LSHQLDFNVL401 NNKPVSLGQA411 LEVVIQLQEK421 HVKDEQIEHW 431 KKIVKTQEEL441 KELLNKMVNL451 KEKIKELHQQ461 YKEADITAEF478 LVKSKHRDLT 488 ALCKEYDELA498 ETQGKLEEKL508 QELEANPPSD518 VYLSSRDRQI528 LDWHFANLEF 538 ANATPLSTLS548 LKHWDQDDDF558 EFTGSHLTVR568 NGYSCVPVAL578 AEGLDIKLNT 588 AVRQVRYTAS598 GCEVIAVNTR608 STSQTFIYKC618 DAVLCTLPLG628 VLKQQPPAVQ 638 FVPPLPEWKT648 SAVQRMGFGN658 LNKVVLCFDR668 VFWDPSVNLF678 GHVGSTTASR 688 GELFLFWNLY698 KAPILLALVA708 GEAAGIMENI718 SDDVIVGRCL728 AILKGIFGSS 738 AVPQPKETVV748 SRWRADPWAR758 GSYSYVAAGS768 SGNDYDLMAQ778 PITPGPPIPR 795 LFFAGEHTIR805 NYPATVHGAL815 LSGLREAGRI825 ADQFLGA
|
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .7UQ or .7UQ2 or .7UQ3 or :37UQ;style chemicals stick;color identity;select .A:330 or .A:331 or .A:332 or .A:333 or .A:335 or .A:538 or .A:539 or .A:564 or .A:659 or .A:661 or .A:695 or .A:697 or .A:704 or .A:706 or .A:761 or .A:809 or .A:810; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: 4-[2-(4-Methylphenyl)-5-(piperidin-4-ylmethoxy)pyridin-3-yl]benzenecarbonitrile | Ligand Info | |||||
| Structure Description | LSD1-CoREST in complex with 4-[5-(piperidin-4-ylmethoxy)-2-(p-tolyl)pyridin-3-yl]benzonitrile | PDB:5YJB | ||||
| Method | X-ray diffraction | Resolution | 2.96 Å | Mutation | No | [16] |
| PDB Sequence |
SGVEGAAFQS
181 RLPHDRMTSQ191 EAACFPDIIS201 GPQQTQKVFL211 FIRNRTLQLW221 LDNPKIQLTF 231 EATLQQLEAP241 YNSDTVLVHR251 VHSYLERHGL261 INFGIYKRIK271 PLPTKKTGKV 281 IIIGSGVSGL291 AAARQLQSFG301 MDVTLLEARD311 RVGGRVATFR321 KGNYVADLGA 331 MVVTGLGGNP341 MAVVSKQVNM351 ELAKIKQKCP361 LYEANGQAVP371 KEKDEMVEQE 381 FNRLLEATSY391 LSHQLDFNVL401 NNKPVSLGQA411 LEVVIQLQEK421 HVKDEQIEHW 431 KKIVKTQEEL441 KELLNKMVNL451 KEKIKELHQQ461 YKEASEVKPP471 RDITAEFLVK 481 SKHRDLTALC491 KEYDELAETQ501 GKLEEKLQEL511 EANPPSDVYL521 SSRDRQILDW 531 HFANLEFANA541 TPLSTLSLKH551 WDQDDDFEFT561 GSHLTVRNGY571 SCVPVALAEG 581 LDIKLNTAVR591 QVRYTASGCE601 VIAVNTRSTS611 QTFIYKCDAV621 LCTLPLGVLK 631 QQPPAVQFVP641 PLPEWKTSAV651 QRMGFGNLNK661 VVLCFDRVFW671 DPSVNLFGHV 681 GSTTASRGEL691 FLFWNLYKAP701 ILLALVAGEA711 AGIMENISDD721 VIVGRCLAIL 731 KGIFGSSAVP741 QPKETVVSRW751 RADPWARGSY761 SYVAAGSSGN771 DYDLMAQPIT 781 PGPSIPGAPQ791 PIPRLFFAGE801 HTIRNYPATV811 HGALLSGLRE821 AGRIADQFLG 831 A
|
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .8WC or .8WC2 or .8WC3 or :38WC;style chemicals stick;color identity;select .A:330 or .A:332 or .A:333 or .A:335 or .A:356 or .A:535 or .A:538 or .A:539 or .A:540 or .A:555 or .A:564 or .A:659 or .A:661 or .A:677 or .A:693 or .A:695 or .A:761 or .A:762 or .A:808 or .A:809 or .A:810; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLY330
4.053
MET332
3.303
VAL333
3.752
THR335
4.174
ILE356
4.165
ASN535
4.990
PHE538
3.428
ALA539
3.675
ASN540
3.627
ASP555
3.278
HIS564
4.023
|
|||||
| Ligand Name: Dihydroflavine-adenine dinucleotide | Ligand Info | |||||
| Structure Description | Structural Basis of Histone Demethylation by LSD1 Revealed by Suicide Inactivation | PDB:2UXN | ||||
| Method | X-ray diffraction | Resolution | 2.72 Å | Mutation | No | [17] |
| PDB Sequence |
GVEGAAFQSR
182 LPHDRMTSQE192 AACFPDIISG202 PQQTQKVFLF212 IRNRTLQLWL222 DNPKIQLTFE 232 ATLQQLEAPY242 NSDTVLVHRV252 HSYLERHGLI262 NFGIYKRIKP272 LPTKKTGKVI 282 IIGSGVSGLA292 AARQLQSFGM302 DVTLLEARDR312 VGGRVATFRK322 GNYVADLGAM 332 VVTGLGGNPM342 AVVSKQVNME352 LAKIKQKCPL362 YEANGQAVPK372 EKDEMVEQEF 382 NRLLEATSYL392 SHQLDFNVLN402 NKPVSLGQAL412 EVVIQLQEKH422 VKDEQIEHWK 432 KIVKTQEELK442 ELLNKMVNLK452 EKIKELHQQY462 KEASEVKPPR472 DITAEFLVKS 482 KHRDLTALCK492 EYDELAETQG502 KLEEKLQELE512 ANPPSDVYLS522 SRDRQILDWH 532 FANLEFANAT542 PLSTLSLKHW552 DQDDDFEFTG562 SHLTVRNGYS572 CVPVALAEGL 582 DIKLNTAVRQ592 VRYTASGCEV602 IAVNTRSTSQ612 TFIYKCDAVL622 CTLPLGVLKQ 632 QPPAVQFVPP642 LPEWKTSAVQ652 RMGFGNLNKV662 VLCFDRVFWD672 PSVNLFGHVG 682 STTASRGELF692 LFWNLYKAPI702 LLALVAGEAA712 GIMENISDDV722 IVGRCLAILK 732 GIFGSSAVPQ742 PKETVVSRWR752 ADPWARGSYS762 YVAAGSSGND772 YDLMAQPITP 782 GPSIPGAPQP792 IPRLFFAGEH802 TIRNYPATVH812 GALLSGLREA822 GRIADQFLGA 832 MYTL
|
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .FDA or .FDA2 or .FDA3 or :3FDA;style chemicals stick;color identity;select .A:284 or .A:285 or .A:286 or .A:287 or .A:288 or .A:289 or .A:290 or .A:307 or .A:308 or .A:309 or .A:310 or .A:314 or .A:315 or .A:316 or .A:317 or .A:329 or .A:330 or .A:331 or .A:332 or .A:333 or .A:335 or .A:571 or .A:588 or .A:589 or .A:590 or .A:624 or .A:625 or .A:626 or .A:629 or .A:637 or .A:659 or .A:661 or .A:751 or .A:756 or .A:760 or .A:761 or .A:800 or .A:801 or .A:809 or .A:810 or .A:811 or .A:812 or .A:814; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ILE284
4.039
GLY285
3.343
SER286
4.034
GLY287
3.471
VAL288
3.421
SER289
2.828
GLY290
4.312
LEU307
3.274
GLU308
2.491
ALA309
3.270
ARG310
3.059
GLY314
3.510
GLY315
3.145
ARG316
2.753
VAL317
3.565
LEU329
3.291
GLY330
3.334
ALA331
3.312
MET332
2.993
VAL333
2.778
THR335
4.884
TYR571
4.673
|
|||||
| Ligand Name: N~6~-Methyl-N~6~-propyl-L-lysine | Ligand Info | |||||
| Structure Description | Structural Basis of Histone Demethylation by LSD1 Revealed by Suicide Inactivation | PDB:2UXN | ||||
| Method | X-ray diffraction | Resolution | 2.72 Å | Mutation | No | [17] |
| PDB Sequence |
GVEGAAFQSR
182 LPHDRMTSQE192 AACFPDIISG202 PQQTQKVFLF212 IRNRTLQLWL222 DNPKIQLTFE 232 ATLQQLEAPY242 NSDTVLVHRV252 HSYLERHGLI262 NFGIYKRIKP272 LPTKKTGKVI 282 IIGSGVSGLA292 AARQLQSFGM302 DVTLLEARDR312 VGGRVATFRK322 GNYVADLGAM 332 VVTGLGGNPM342 AVVSKQVNME352 LAKIKQKCPL362 YEANGQAVPK372 EKDEMVEQEF 382 NRLLEATSYL392 SHQLDFNVLN402 NKPVSLGQAL412 EVVIQLQEKH422 VKDEQIEHWK 432 KIVKTQEELK442 ELLNKMVNLK452 EKIKELHQQY462 KEASEVKPPR472 DITAEFLVKS 482 KHRDLTALCK492 EYDELAETQG502 KLEEKLQELE512 ANPPSDVYLS522 SRDRQILDWH 532 FANLEFANAT542 PLSTLSLKHW552 DQDDDFEFTG562 SHLTVRNGYS572 CVPVALAEGL 582 DIKLNTAVRQ592 VRYTASGCEV602 IAVNTRSTSQ612 TFIYKCDAVL622 CTLPLGVLKQ 632 QPPAVQFVPP642 LPEWKTSAVQ652 RMGFGNLNKV662 VLCFDRVFWD672 PSVNLFGHVG 682 STTASRGELF692 LFWNLYKAPI702 LLALVAGEAA712 GIMENISDDV722 IVGRCLAILK 732 GIFGSSAVPQ742 PKETVVSRWR752 ADPWARGSYS762 YVAAGSSGND772 YDLMAQPITP 782 GPSIPGAPQP792 IPRLFFAGEH802 TIRNYPATVH812 GALLSGLREA822 GRIADQFLGA 832 MYTL
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .LYP or .LYP2 or .LYP3 or :3LYP;style chemicals stick;color identity;select .A:538 or .A:539 or .A:564 or .A:659 or .A:761 or .A:809 or .A:810; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2R,3S,4S)-5-[5-methanoyl-7,8-dimethyl-2,4-bis(oxidanylidene)-1H-benzo[g]pteridin-10-yl]-2,3,4-tris(oxidanyl)pentyl] hydrogen phosphate | Ligand Info | |||||
| Structure Description | Crystal structure of Lysine Specific Demethylase 1 (LSD1) with TAK-418, FAD-adduct | PDB:7E0G | ||||
| Method | X-ray diffraction | Resolution | 2.25 Å | Mutation | No | [18] |
| PDB Sequence |
SGVEGAAFQS
181 RLPHDRMTSQ191 EAACFPDIIS201 GPQQTQKVFL211 FIRNRTLQLW221 LDNPKIQLTF 231 EATLQQLEAP241 YNSDTVLVHR251 VHSYLERHGL261 INFGIYKRIK271 PLPTKKTGKV 281 IIIGSGVSGL291 AAARQLQSFG301 MDVTLLEARD311 RVGGRVATFR321 KGNYVADLGA 331 MVVTGLGGNP341 MAVVSKQVNM351 ELAKIKQKCP361 LYEANGQAVP371 KEKDEMVEQE 381 FNRLLEATSY391 LSHQLDFNVL401 NNKPVSLGQA411 LEVVIQLQEK421 HVKDEQIEHW 431 KKIVKTQEEL441 KELLNKMVNL451 KEKIKELHIT475 AEFLVKSKHR485 DLTALCKEYD 495 ELAETQGKLE505 EKLQELEANP515 PSDVYLSSRD525 RQILDWHFAN535 LEFANATPLS 545 TLSLKHWDQD555 DDFEFTGSHL565 TVRNGYSCVP575 VALAEGLDIK585 LNTAVRQVRY 595 TASGCEVIAV605 NTRSTSQTFI615 YKCDAVLCTL625 PLGVLKQQPP635 AVQFVPPLPE 645 WKTSAVQRMG655 FGNLNKVVLC665 FDRVFWDPSV675 NLFGHVGSTT685 ASRGELFLFW 695 NLYKAPILLA705 LVAGEAAGIM715 ENISDDVIVG725 RCLAILKGIF735 GSSAVPQPKE 745 TVVSRWRADP755 WARGSYSYVA765 AGSSGNDYDL775 MAQPITPGQP792 IPRLFFAGEH 802 TIRNYPATVH812 GALLSGLREA822 GRIADQFLGA832 M
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .HUF or .HUF2 or .HUF3 or :3HUF;style chemicals stick;color identity;select .A:284 or .A:285 or .A:286 or .A:287 or .A:288 or .A:289 or .A:290 or .A:307 or .A:308 or .A:309 or .A:310 or .A:314 or .A:315 or .A:316 or .A:317 or .A:329 or .A:330 or .A:331 or .A:332 or .A:333 or .A:538 or .A:571 or .A:588 or .A:589 or .A:590 or .A:591 or .A:624 or .A:625 or .A:626 or .A:629 or .A:637 or .A:659 or .A:661 or .A:751 or .A:756 or .A:759 or .A:760 or .A:761 or .A:800 or .A:801 or .A:809 or .A:810 or .A:811 or .A:812 or .A:814; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ILE284
3.918
GLY285
3.338
SER286
4.059
GLY287
3.439
VAL288
3.566
SER289
2.677
GLY290
4.360
LEU307
3.357
GLU308
2.534
ALA309
3.262
ARG310
2.899
GLY314
3.576
GLY315
3.261
ARG316
2.797
VAL317
4.056
LEU329
3.405
GLY330
3.405
ALA331
3.429
MET332
3.065
VAL333
2.996
PHE538
4.647
TYR571
4.922
THR588
3.718
ALA589
3.750
VAL590
2.989
ARG591
4.300
THR624
3.342
LEU625
3.339
PRO626
3.469
VAL629
4.248
VAL637
3.915
LEU659
3.994
LYS661
4.029
TRP751
3.516
TRP756
3.314
GLY759
4.886
SER760
3.625
TYR761
3.442
GLY800
3.165
GLU801
2.899
ALA809
3.512
THR810
3.039
VAL811
2.832
HIS812
4.552
ALA814
3.413
|
|||||
| Ligand Name: TAK-418 derivertive | Ligand Info | |||||
| Structure Description | Crystal structure of Lysine Specific Demethylase 1 (LSD1) with TAK-418 distomer, FAD-adduct | PDB:7XW8 | ||||
| Method | X-ray diffraction | Resolution | 2.28 Å | Mutation | No | [19] |
| PDB Sequence |
SSGVEGAAFQ
180 SRLPHDRMTS190 QEAACFPDII200 SGPQQTQKVF210 LFIRNRTLQL220 WLDNPKIQLT 230 FEATLQQLEA240 PYNSDTVLVH250 RVHSYLERHG260 LINFGIYKRI270 KPLPTKKTGK 280 VIIIGSGVSG290 LAAARQLQSF300 GMDVTLLEAR310 DRVGGRVATF320 RKGNYVADLG 330 AMVVTGLGGN340 PMAVVSKQVN350 MELAKIKQKC360 PLYEANGQAV370 PKEKDEMVEQ 380 EFNRLLEATS390 YLSHQLDFNV400 LNNKPVSLGQ410 ALEVVIQLQE420 KHVKDEQIEH 430 WKKIVKTQEE440 LKELLNKMVN450 LKEKIKELHI474 TAEFLVKSKH484 RDLTALCKEY 494 DELAETQGKL504 EEKLQELEAN514 PPSDVYLSSR524 DRQILDWHFA534 NLEFANATPL 544 STLSLKHWDQ554 DDDFEFTGSH564 LTVRNGYSCV574 PVALAEGLDI584 KLNTAVRQVR 594 YTASGCEVIA604 VNTRSTSQTF614 IYKCDAVLCT624 LPLGVLKQQP634 PAVQFVPPLP 644 EWKTSAVQRM654 GFGNLNKVVL664 CFDRVFWDPS674 VNLFGHVGST684 TASRGELFLF 694 WNLYKAPILL704 ALVAGEAAGI714 MENISDDVIV724 GRCLAILKGI734 FGSSAVPQPK 744 ETVVSRWRAD754 PWARGSYSYV764 AAGSSGNDYD774 LMAQPITPQP792 IPRLFFAGEH 802 TIRNYPATVH812 GALLSGLREA822 GRIADQFLG
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .I00 or .I002 or .I003 or :3I00;style chemicals stick;color identity;select .A:332 or .A:333 or .A:335 or .A:356 or .A:538 or .A:539 or .A:564 or .A:677 or .A:695 or .A:761 or .A:809 or .A:810; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: [[(2r,3s,4s)-5-[(4as)-7,8-Dimethyl-2,4-Dioxo-4a,5-Dihydrobenzo[g]pteridin-10-Yl]-2,3,4-Trihydroxy-Pentoxy]-Hydroxy-Phosphoryl] [(2r,3s,4r,5r)-5-(6-Aminopurin-9-Yl)-3,4-Dihydroxy-Oxolan-2-Yl]methyl Hydrogen Phosphate | Ligand Info | |||||
| Structure Description | Crystal structure of Lysine Specific Demethylase 1 (LSD1) with TAK-418 distomer, FAD-adduct | PDB:7XW8 | ||||
| Method | X-ray diffraction | Resolution | 2.28 Å | Mutation | No | [19] |
| PDB Sequence |
SSGVEGAAFQ
180 SRLPHDRMTS190 QEAACFPDII200 SGPQQTQKVF210 LFIRNRTLQL220 WLDNPKIQLT 230 FEATLQQLEA240 PYNSDTVLVH250 RVHSYLERHG260 LINFGIYKRI270 KPLPTKKTGK 280 VIIIGSGVSG290 LAAARQLQSF300 GMDVTLLEAR310 DRVGGRVATF320 RKGNYVADLG 330 AMVVTGLGGN340 PMAVVSKQVN350 MELAKIKQKC360 PLYEANGQAV370 PKEKDEMVEQ 380 EFNRLLEATS390 YLSHQLDFNV400 LNNKPVSLGQ410 ALEVVIQLQE420 KHVKDEQIEH 430 WKKIVKTQEE440 LKELLNKMVN450 LKEKIKELHI474 TAEFLVKSKH484 RDLTALCKEY 494 DELAETQGKL504 EEKLQELEAN514 PPSDVYLSSR524 DRQILDWHFA534 NLEFANATPL 544 STLSLKHWDQ554 DDDFEFTGSH564 LTVRNGYSCV574 PVALAEGLDI584 KLNTAVRQVR 594 YTASGCEVIA604 VNTRSTSQTF614 IYKCDAVLCT624 LPLGVLKQQP634 PAVQFVPPLP 644 EWKTSAVQRM654 GFGNLNKVVL664 CFDRVFWDPS674 VNLFGHVGST684 TASRGELFLF 694 WNLYKAPILL704 ALVAGEAAGI714 MENISDDVIV724 GRCLAILKGI734 FGSSAVPQPK 744 ETVVSRWRAD754 PWARGSYSYV764 AAGSSGNDYD774 LMAQPITPQP792 IPRLFFAGEH 802 TIRNYPATVH812 GALLSGLREA822 GRIADQFLG
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .FA8 or .FA82 or .FA83 or :3FA8;style chemicals stick;color identity;select .A:284 or .A:285 or .A:286 or .A:287 or .A:288 or .A:289 or .A:290 or .A:307 or .A:308 or .A:309 or .A:310 or .A:314 or .A:315 or .A:316 or .A:317 or .A:329 or .A:330 or .A:331 or .A:332 or .A:333 or .A:571 or .A:588 or .A:589 or .A:590 or .A:591 or .A:624 or .A:625 or .A:626 or .A:629 or .A:637 or .A:659 or .A:661 or .A:751 or .A:756 or .A:759 or .A:760 or .A:761 or .A:800 or .A:801 or .A:809 or .A:810 or .A:811 or .A:812 or .A:814; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ILE284
3.818
GLY285
3.330
SER286
3.833
GLY287
3.491
VAL288
3.532
SER289
2.702
GLY290
4.366
LEU307
3.448
GLU308
2.507
ALA309
3.361
ARG310
2.830
GLY314
3.549
GLY315
3.265
ARG316
2.871
VAL317
4.061
LEU329
3.436
GLY330
3.505
ALA331
3.369
MET332
2.919
VAL333
2.859
TYR571
4.947
THR588
3.724
ALA589
3.722
VAL590
3.048
ARG591
4.220
THR624
3.434
LEU625
3.246
PRO626
3.456
VAL629
4.252
VAL637
3.891
LEU659
3.858
LYS661
3.876
TRP751
3.567
TRP756
3.391
GLY759
4.937
SER760
3.580
TYR761
3.405
GLY800
3.200
GLU801
2.976
ALA809
3.462
THR810
2.993
VAL811
2.931
HIS812
4.576
ALA814
3.440
|
|||||
| Ligand Name: Fad-Trans-2-Phenylcyclopropylamine Adduct | Ligand Info | |||||
| Structure Description | Crystal structure of Lysine-specific histone demethylase 1 | PDB:2Z5U | ||||
| Method | X-ray diffraction | Resolution | 2.25 Å | Mutation | No | [20] |
| PDB Sequence |
SGVEGAAFQS
181 RLPHDRMTSQ191 EAACFPDIIS201 GPQQTQKVFL211 FIRNRTLQLW221 LDNPKIQLTF 231 EATLQQLEAP241 YNSDTVLVHR251 VHSYLERHGL261 INFGIYKRIK271 PLPTKKTGKV 281 IIIGSGVSGL291 AAARQLQSFG301 MDVTLLEARD311 RVGGRVATFR321 KGNYVADLGA 331 MVVTGLGGNP341 MAVVSKQVNM351 ELAKIKQKCP361 LYEANGQAVP371 KEKDEMVEQE 381 FNRLLEATSY391 LSHQLDFNVL401 NNKPVSLGQA411 LEVVIQLQEK421 HVKDEQIEHW 431 KKIVKTQEEL441 KELLNKMVNL451 KEKIKELHQQ461 YKEITAEFLV480 KSKHRDLTAL 490 CKEYDELAET500 QGKLEEKLQE510 LEANPPSDVY520 LSSRDRQILD530 WHFANLEFAN 540 ATPLSTLSLK550 HWDQDDDFEF560 TGSHLTVRNG570 YSCVPVALAE580 GLDIKLNTAV 590 RQVRYTASGC600 EVIAVNTRST610 SQTFIYKCDA620 VLCTLPLGVL630 KQQPPAVQFV 640 PPLPEWKTSA650 VQRMGFGNLN660 KVVLCFDRVF670 WDPSVNLFGH680 VGSTTASRGE 690 LFLFWNLYKA700 PILLALVAGE710 AAGIMENISD720 DVIVGRCLAI730 LKGIFGSSAV 740 PQPKETVVSR750 WRADPWARGS760 YSYVAAGSSG770 NDYDLMAQPI780 TPPIPRLFFA 799 GEHTIRNYPA809 TVHGALLSGL819 REAGRIADQF829 LG
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .FAJ or .FAJ2 or .FAJ3 or :3FAJ;style chemicals stick;color identity;select .A:284 or .A:285 or .A:286 or .A:287 or .A:288 or .A:289 or .A:290 or .A:307 or .A:308 or .A:309 or .A:310 or .A:314 or .A:315 or .A:316 or .A:317 or .A:329 or .A:330 or .A:331 or .A:332 or .A:333 or .A:335 or .A:538 or .A:571 or .A:588 or .A:589 or .A:590 or .A:624 or .A:625 or .A:626 or .A:629 or .A:637 or .A:659 or .A:661 or .A:751 or .A:756 or .A:759 or .A:760 or .A:761 or .A:800 or .A:801 or .A:809 or .A:810 or .A:811 or .A:812 or .A:814; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ILE284
3.147
GLY285
3.483
SER286
4.192
GLY287
3.613
VAL288
3.405
SER289
2.523
GLY290
4.266
LEU307
2.698
GLU308
2.604
ALA309
3.240
ARG310
3.029
GLY314
3.557
GLY315
3.162
ARG316
2.599
VAL317
3.769
LEU329
3.252
GLY330
3.544
ALA331
3.360
MET332
3.100
VAL333
2.816
THR335
3.334
PHE538
3.726
TYR571
4.747
THR588
3.504
ALA589
4.371
VAL590
3.064
THR624
3.121
LEU625
2.903
PRO626
3.360
VAL629
4.676
VAL637
3.417
LEU659
3.941
LYS661
4.115
TRP751
3.373
TRP756
3.437
GLY759
4.994
SER760
3.741
TYR761
3.501
GLY800
3.248
GLU801
2.910
ALA809
3.002
THR810
3.171
VAL811
2.696
HIS812
4.485
ALA814
3.533
|
|||||
| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: [(2r,3s,4r,5r)-5-(6-Amino-9h-Purin-9-Yl)-3,4-Dihydroxytetrahydrofuran-2-Yl]methyl (2r,3s,4s)-5-[7,8-Dimethyl-2,4-Dioxo-5-(3-Phenylpropanoyl)-1,3,4,5-Tetrahydrobenzo[g]pteridin-10(2h)-Yl]-2,3,4-Trihydroxypentyl Dihydrogen Diphosphate | Ligand Info | |||||
| Structure Description | Crystal structure of Lysine-specific demethylase1 | PDB:2Z3Y | ||||
| Method | X-ray diffraction | Resolution | 2.25 Å | Mutation | No | [20] |
| PDB Sequence |
SGVEGAAFQS
181 RLPHDRMTSQ191 EAACFPDIIS201 GPQQTQKVFL211 FIRNRTLQLW221 LDNPKIQLTF 231 EATLQQLEAP241 YNSDTVLVHR251 VHSYLERHGL261 INFGIYKRIK271 PLPTKKTGKV 281 IIIGSGVSGL291 AAARQLQSFG301 MDVTLLEARD311 RVGGRVATFR321 KGNYVADLGA 331 MVVTGLGGNP341 MAVVSKQVNM351 ELAKIKQKCP361 LYEANGQAVP371 KEKDEMVEQE 381 FNRLLEATSY391 LSHQLDFNVL401 NNKPVSLGQA411 LEVVIQLQEK421 HVKDEQIEHW 431 KKIVKTQEEL441 KELLNKMVNL451 KEKIKELHQQ461 YKEDITAEFL479 VKSKHRDLTA 489 LCKEYDELAE499 TQGKLEEKLQ509 ELEANPPSDV519 YLSSRDRQIL529 DWHFANLEFA 539 NATPLSTLSL549 KHWDQDDDFE559 FTGSHLTVRN569 GYSCVPVALA579 EGLDIKLNTA 589 VRQVRYTASG599 CEVIAVNTRS609 TSQTFIYKCD619 AVLCTLPLGV629 LKQQPPAVQF 639 VPPLPEWKTS649 AVQRMGFGNL659 NKVVLCFDRV669 FWDPSVNLFG679 HVGSTTASRG 689 ELFLFWNLYK699 APILLALVAG709 EAAGIMENIS719 DDVIVGRCLA729 ILKGIFGSSA 739 VPQPKETVVS749 RWRADPWARG759 SYSYVAAGSS769 GNDYDLMAQP779 ITPPIPRLFF 798 AGEHTIRNYP808 ATVHGALLSG818 LREAGRIADQ828 FLG
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .F2N or .F2N2 or .F2N3 or :3F2N;style chemicals stick;color identity;select .A:284 or .A:285 or .A:286 or .A:287 or .A:288 or .A:289 or .A:290 or .A:307 or .A:308 or .A:309 or .A:310 or .A:314 or .A:315 or .A:316 or .A:317 or .A:329 or .A:330 or .A:331 or .A:332 or .A:333 or .A:335 or .A:538 or .A:539 or .A:564 or .A:571 or .A:588 or .A:589 or .A:590 or .A:591 or .A:624 or .A:625 or .A:626 or .A:629 or .A:637 or .A:659 or .A:661 or .A:751 or .A:756 or .A:759 or .A:760 or .A:761 or .A:800 or .A:801 or .A:809 or .A:810 or .A:811 or .A:812 or .A:814; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ILE284
3.988
GLY285
3.207
SER286
3.790
GLY287
3.404
VAL288
3.471
SER289
2.761
GLY290
4.378
LEU307
3.481
GLU308
2.516
ALA309
3.195
ARG310
2.843
GLY314
3.411
GLY315
3.256
ARG316
2.880
VAL317
4.003
LEU329
3.357
GLY330
3.441
ALA331
3.300
MET332
2.944
VAL333
2.774
THR335
3.210
PHE538
3.516
ALA539
4.512
HIS564
4.985
TYR571
4.692
THR588
3.730
ALA589
3.741
VAL590
2.948
ARG591
4.305
THR624
3.411
LEU625
3.420
PRO626
3.486
VAL629
4.286
VAL637
3.929
LEU659
3.523
LYS661
4.210
TRP751
3.515
TRP756
3.296
GLY759
4.751
SER760
3.455
TYR761
3.393
GLY800
3.137
GLU801
2.918
ALA809
3.415
THR810
3.229
VAL811
2.872
HIS812
4.554
ALA814
3.473
|
|||||
| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: Piperidin-4-ylmethyl 4-(aminomethyl)-4-fluoranyl-piperidine-1-carboxylate | Ligand Info | |||||
| Structure Description | LSD1/Co-Rest structure with an inhibitor | PDB:6K3E | ||||
| Method | X-ray diffraction | Resolution | 2.87 Å | Mutation | No | [21] |
| PDB Sequence |
GVEGAAFQSR
182 LPHDRMTSQE192 AACFPDIISG202 PQQTQKVFLF212 IRNRTLQLWL222 DNPKIQLTFE 232 ATLQQLEAPY242 NSDTVLVHRV252 HSYLERHGLI262 NFGIYKRIKP272 LPTKKTGKVI 282 IIGSGVSGLA292 AARQLQSFGM302 DVTLLEARDR312 VGGRVATFRK322 GNYVADLGAM 332 VVTGLGGNPM342 AVVSKQVNME352 LAKIKQKCPL362 YEANGQAVPK372 EKDEMVEQEF 382 NRLLEATSYL392 SHQLDFNVLN402 NKPVSLGQAL412 EVVIQLQEKH422 VKDEQIEHWK 432 KIVKTQEELK442 ELLNKMVNLK452 EKIKELHQQY462 KEASEVKPPR472 DITAEFLVKS 482 KHRDLTALCK492 EYDELAETQG502 KLEEKLQELE512 ANPPSDVYLS522 SRDRQILDWH 532 FANLEFANAT542 PLSTLSLKHW552 DQDDDFEFTG562 SHLTVRNGYS572 CVPVALAEGL 582 DIKLNTAVRQ592 VRYTASGCEV602 IAVNTRSTSQ612 TFIYKCDAVL622 CTLPLGVLKQ 632 QPPAVQFVPP642 LPEWKTSAVQ652 RMGFGNLNKV662 VLCFDRVFWD672 PSVNLFGHVG 682 STTASRGELF692 LFWNLYKAPI702 LLALVAGEAA712 GIMENISDDV722 IVGRCLAILK 732 GIFGSSAVPQ742 PKETVVSRWR752 ADPWARGSYS762 YVAAGSSGND772 YDLMAQPITP 782 GPSIPGAPQP792 IPRLFFAGEH802 TIRNYPATVH812 GALLSGLREA822 GRIADQFLGA 832 M
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .CVO or .CVO2 or .CVO3 or :3CVO;style chemicals stick;color identity;select .A:333 or .A:335 or .A:538 or .A:539 or .A:540 or .A:552 or .A:555 or .A:559 or .A:564 or .A:695 or .A:762 or .A:763 or .A:764 or .A:808 or .A:809; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: piperidin-4-ylmethyl 4-fluoranyl-4-[[[(1~{R},2~{S})-2-phenylcyclopropyl]amino]methyl]piperidine-1-carboxylate | Ligand Info | |||||
| Structure Description | LSD1/Co-Rest structure with an inhibitor | PDB:6K3E | ||||
| Method | X-ray diffraction | Resolution | 2.87 Å | Mutation | No | [21] |
| PDB Sequence |
GVEGAAFQSR
182 LPHDRMTSQE192 AACFPDIISG202 PQQTQKVFLF212 IRNRTLQLWL222 DNPKIQLTFE 232 ATLQQLEAPY242 NSDTVLVHRV252 HSYLERHGLI262 NFGIYKRIKP272 LPTKKTGKVI 282 IIGSGVSGLA292 AARQLQSFGM302 DVTLLEARDR312 VGGRVATFRK322 GNYVADLGAM 332 VVTGLGGNPM342 AVVSKQVNME352 LAKIKQKCPL362 YEANGQAVPK372 EKDEMVEQEF 382 NRLLEATSYL392 SHQLDFNVLN402 NKPVSLGQAL412 EVVIQLQEKH422 VKDEQIEHWK 432 KIVKTQEELK442 ELLNKMVNLK452 EKIKELHQQY462 KEASEVKPPR472 DITAEFLVKS 482 KHRDLTALCK492 EYDELAETQG502 KLEEKLQELE512 ANPPSDVYLS522 SRDRQILDWH 532 FANLEFANAT542 PLSTLSLKHW552 DQDDDFEFTG562 SHLTVRNGYS572 CVPVALAEGL 582 DIKLNTAVRQ592 VRYTASGCEV602 IAVNTRSTSQ612 TFIYKCDAVL622 CTLPLGVLKQ 632 QPPAVQFVPP642 LPEWKTSAVQ652 RMGFGNLNKV662 VLCFDRVFWD672 PSVNLFGHVG 682 STTASRGELF692 LFWNLYKAPI702 LLALVAGEAA712 GIMENISDDV722 IVGRCLAILK 732 GIFGSSAVPQ742 PKETVVSRWR752 ADPWARGSYS762 YVAAGSSGND772 YDLMAQPITP 782 GPSIPGAPQP792 IPRLFFAGEH802 TIRNYPATVH812 GALLSGLREA822 GRIADQFLGA 832 M
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .CW0 or .CW02 or .CW03 or :3CW0;style chemicals stick;color identity;select .A:333 or .A:358 or .A:360 or .A:531 or .A:535 or .A:538 or .A:539 or .A:540 or .A:552 or .A:555 or .A:559 or .A:564 or .A:677 or .A:693 or .A:695 or .A:761 or .A:762 or .A:763 or .A:808 or .A:809; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
VAL333
4.326
GLN358
3.954
CYS360
3.970
TRP531
3.942
ASN535
3.386
PHE538
3.630
ALA539
3.205
ASN540
3.645
TRP552
3.781
ASP555
3.224
|
|||||
| Ligand Name: [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4S)-5-[(1S,2S)-8,9-dimethyl-15,17-dioxo-2-phenyl-5,12,14,16-tetrazatetracyclo[11.4.0.01,5.06,11]heptadeca-3,6(11),7,9,13-pentaen-12-yl]-2,3,4-trihydroxypentyl] hydrogen phosphate | Ligand Info | |||||
| Structure Description | LSD1/Co-Rest structure with an inhibitor | PDB:6K3E | ||||
| Method | X-ray diffraction | Resolution | 2.87 Å | Mutation | No | [21] |
| PDB Sequence |
GVEGAAFQSR
182 LPHDRMTSQE192 AACFPDIISG202 PQQTQKVFLF212 IRNRTLQLWL222 DNPKIQLTFE 232 ATLQQLEAPY242 NSDTVLVHRV252 HSYLERHGLI262 NFGIYKRIKP272 LPTKKTGKVI 282 IIGSGVSGLA292 AARQLQSFGM302 DVTLLEARDR312 VGGRVATFRK322 GNYVADLGAM 332 VVTGLGGNPM342 AVVSKQVNME352 LAKIKQKCPL362 YEANGQAVPK372 EKDEMVEQEF 382 NRLLEATSYL392 SHQLDFNVLN402 NKPVSLGQAL412 EVVIQLQEKH422 VKDEQIEHWK 432 KIVKTQEELK442 ELLNKMVNLK452 EKIKELHQQY462 KEASEVKPPR472 DITAEFLVKS 482 KHRDLTALCK492 EYDELAETQG502 KLEEKLQELE512 ANPPSDVYLS522 SRDRQILDWH 532 FANLEFANAT542 PLSTLSLKHW552 DQDDDFEFTG562 SHLTVRNGYS572 CVPVALAEGL 582 DIKLNTAVRQ592 VRYTASGCEV602 IAVNTRSTSQ612 TFIYKCDAVL622 CTLPLGVLKQ 632 QPPAVQFVPP642 LPEWKTSAVQ652 RMGFGNLNKV662 VLCFDRVFWD672 PSVNLFGHVG 682 STTASRGELF692 LFWNLYKAPI702 LLALVAGEAA712 GIMENISDDV722 IVGRCLAILK 732 GIFGSSAVPQ742 PKETVVSRWR752 ADPWARGSYS762 YVAAGSSGND772 YDLMAQPITP 782 GPSIPGAPQP792 IPRLFFAGEH802 TIRNYPATVH812 GALLSGLREA822 GRIADQFLGA 832 M
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .D3U or .D3U2 or .D3U3 or :3D3U;style chemicals stick;color identity;select .A:284 or .A:285 or .A:286 or .A:287 or .A:288 or .A:289 or .A:290 or .A:307 or .A:308 or .A:309 or .A:310 or .A:312 or .A:314 or .A:315 or .A:316 or .A:317 or .A:329 or .A:330 or .A:331 or .A:332 or .A:333 or .A:334 or .A:335 or .A:538 or .A:539 or .A:571 or .A:588 or .A:589 or .A:590 or .A:624 or .A:625 or .A:626 or .A:629 or .A:637 or .A:659 or .A:661 or .A:751 or .A:755 or .A:756 or .A:760 or .A:761 or .A:800 or .A:801 or .A:809 or .A:810 or .A:811 or .A:812 or .A:814; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ILE284
4.054
GLY285
3.401
SER286
4.007
GLY287
3.128
VAL288
3.326
SER289
2.465
GLY290
4.246
LEU307
3.573
GLU308
2.205
ALA309
3.280
ARG310
2.890
ARG312
4.931
GLY314
3.136
GLY315
3.505
ARG316
2.908
VAL317
3.536
LEU329
3.485
GLY330
3.266
ALA331
3.422
MET332
3.012
VAL333
2.776
VAL334
4.984
THR335
3.660
PHE538
4.258
ALA539
4.173
TYR571
4.787
THR588
3.554
ALA589
3.714
VAL590
2.944
THR624
3.435
LEU625
3.277
PRO626
3.343
VAL629
4.001
VAL637
3.808
LEU659
3.620
LYS661
4.088
TRP751
3.370
PRO755
4.815
TRP756
3.212
SER760
3.456
TYR761
3.477
GLY800
3.174
GLU801
3.056
ALA809
3.199
THR810
3.099
VAL811
3.261
HIS812
4.639
ALA814
3.435
|
|||||
| Ligand Name: [(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl (2R,3S,4S)-5-[(1R,3R,3aS)-3-[2-(benzyloxy)-3-fluorophenyl]-1-hydroxy-10,11-dimethyl-4,6-dioxo-2,3,5,6-tetrahydro-1H-benzo[g]pyrrolo[2,1-e]pteridin-8(4H)-yl]-2,3,4-trihydroxypentyl dihydrogen diphosphate | Ligand Info | |||||
| Structure Description | Crystal Structure of LSD1 in complex with a 2-PCPA derivative, S1201 | PDB:3ABU | ||||
| Method | X-ray diffraction | Resolution | 3.10 Å | Mutation | No | [22] |
| PDB Sequence |
SGVEGAAFQS
181 RLPHDRMTSQ191 EAACFPDIIS201 GPQQTQKVFL211 FIRNRTLQLW221 LDNPKIQLTF 231 EATLQQLEAP241 YNSDTVLVHR251 VHSYLERHGL261 INFGIYKRIK271 PLPTKKTGKV 281 IIIGSGVSGL291 AAARQLQSFG301 MDVTLLEARD311 RVGGRVATFR321 KGNYVADLGA 331 MVVTGLGGNP341 MAVVSKQVNM351 ELAKIKQKCP361 LYEANGQAVP371 KEKDEMVEQE 381 FNRLLEATSY391 LSHQLDFNVL401 NNKPVSLGQA411 LEVVIQLQEK421 HVKDEQIEHW 431 KKIVKTQEEL441 KELLNKMVNL451 KEKIKELHQQ461 YKEITAEFLV480 KSKHRDLTAL 490 CKEYDELAET500 QGKLEEKLQE510 LEANPPSDVY520 LSSRDRQILD530 WHFANLEFAN 540 ATPLSTLSLK550 HWDQDDDFEF560 TGSHLTVRNG570 YSCVPVALAE580 GLDIKLNTAV 590 RQVRYTASGC600 EVIAVNTRST610 SQTFIYKCDA620 VLCTLPLGVL630 KQQPPAVQFV 640 PPLPEWKTSA650 VQRMGFGNLN660 KVVLCFDRVF670 WDPSVNLFGH680 VGSTTASRGE 690 LFLFWNLYKA700 PILLALVAGE710 AAGIMENISD720 DVIVGRCLAI730 LKGIFGSSAV 740 PQPKETVVSR750 WRADPWARGS760 YSYVAAGSSG770 NDYDLMAQPI780 TPPIPRLFFA 799 GEHTIRNYPA809 TVHGALLSGL819 REAGRIADQF829 LGAM
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .12F or .12F2 or .12F3 or :312F;style chemicals stick;color identity;select .A:284 or .A:285 or .A:286 or .A:287 or .A:288 or .A:289 or .A:290 or .A:307 or .A:308 or .A:309 or .A:310 or .A:314 or .A:315 or .A:316 or .A:317 or .A:329 or .A:330 or .A:331 or .A:332 or .A:333 or .A:335 or .A:538 or .A:539 or .A:564 or .A:571 or .A:588 or .A:589 or .A:590 or .A:591 or .A:624 or .A:625 or .A:626 or .A:629 or .A:637 or .A:659 or .A:661 or .A:751 or .A:755 or .A:756 or .A:759 or .A:760 or .A:761 or .A:800 or .A:801 or .A:808 or .A:809 or .A:810 or .A:811 or .A:812 or .A:814; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ILE284
3.790
GLY285
3.041
SER286
3.555
GLY287
3.271
VAL288
3.506
SER289
2.859
GLY290
4.089
LEU307
3.206
GLU308
2.433
ALA309
3.254
ARG310
2.679
GLY314
3.655
GLY315
3.296
ARG316
2.547
VAL317
3.965
LEU329
3.672
GLY330
3.251
ALA331
3.096
MET332
3.191
VAL333
2.867
THR335
3.161
PHE538
3.753
ALA539
3.134
HIS564
3.585
TYR571
4.940
THR588
3.582
ALA589
3.700
VAL590
2.858
ARG591
4.142
THR624
3.471
LEU625
3.464
PRO626
3.603
VAL629
4.409
VAL637
4.001
LEU659
3.872
LYS661
3.444
TRP751
3.320
PRO755
4.953
TRP756
3.385
GLY759
4.812
SER760
3.543
TYR761
3.233
GLY800
3.155
GLU801
3.145
PRO808
4.966
ALA809
3.244
THR810
3.136
VAL811
2.885
HIS812
4.574
ALA814
3.303
|
|||||
| Ligand Name: [(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl (2R,3S,4S)-2,3,4-trihydroxy-5-[(1R,3R,3aS)-1-hydroxy-10,11-dimethyl-4,6-dioxo-3-(pentafluorophenyl)-2,3,5,6-tetrahydro-1H-benzo[g]pyrrolo[2,1-e]pteridin-8(4H)-yl]pentyl dihydrogen diphosphate | Ligand Info | |||||
| Structure Description | Crystal Structure of LSD1 in complex with trans-2-pentafluorophenylcyclopropylamine | PDB:3ABT | ||||
| Method | X-ray diffraction | Resolution | 3.20 Å | Mutation | No | [22] |
| PDB Sequence |
SGVEGAAFQS
181 RLPHDRMTSQ191 EAACFPDIIS201 GPQQTQKVFL211 FIRNRTLQLW221 LDNPKIQLTF 231 EATLQQLEAP241 YNSDTVLVHR251 VHSYLERHGL261 INFGIYKRIK271 PLPTKKTGKV 281 IIIGSGVSGL291 AAARQLQSFG301 MDVTLLEARD311 RVGGRVATFR321 KGNYVADLGA 331 MVVTGLGGNP341 MAVVSKQVNM351 ELAKIKQKCP361 LYEANGQAVP371 KEKDEMVEQE 381 FNRLLEATSY391 LSHQLDFNVL401 NNKPVSLGQA411 LEVVIQLQEK421 HVKDEQIEHW 431 KKIVKTQEEL441 KELLNKMVNL451 KEKIKELHQQ461 YKEDITAEFL479 VKSKHRDLTA 489 LCKEYDELAE499 TQGKLEEKLQ509 ELEANPPSDV519 YLSSRDRQIL529 DWHFANLEFA 539 NATPLSTLSL549 KHWDQDDDFE559 FTGSHLTVRN569 GYSCVPVALA579 EGLDIKLNTA 589 VRQVRYTASG599 CEVIAVNTRS609 TSQTFIYKCD619 AVLCTLPLGV629 LKQQPPAVQF 639 VPPLPEWKTS649 AVQRMGFGNL659 NKVVLCFDRV669 FWDPSVNLFG679 HVGSTTASRG 689 ELFLFWNLYK699 APILLALVAG709 EAAGIMENIS719 DDVIVGRCLA729 ILKGIFGSSA 739 VPQPKETVVS749 RWRADPWARG759 SYSYVAAGSS769 GNDYDLMAQP779 ITPPIPRLFF 798 AGEHTIRNYP808 ATVHGALLSG818 LREAGRIADQ828 FLG
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .2PF or .2PF2 or .2PF3 or :32PF;style chemicals stick;color identity;select .A:284 or .A:285 or .A:286 or .A:287 or .A:288 or .A:289 or .A:290 or .A:307 or .A:308 or .A:309 or .A:310 or .A:314 or .A:315 or .A:316 or .A:317 or .A:329 or .A:330 or .A:331 or .A:332 or .A:333 or .A:334 or .A:335 or .A:538 or .A:539 or .A:564 or .A:571 or .A:588 or .A:589 or .A:590 or .A:591 or .A:624 or .A:625 or .A:626 or .A:629 or .A:637 or .A:659 or .A:661 or .A:751 or .A:756 or .A:759 or .A:760 or .A:761 or .A:800 or .A:801 or .A:808 or .A:809 or .A:810 or .A:811 or .A:812 or .A:814; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ILE284
3.953
GLY285
3.049
SER286
3.320
GLY287
3.234
VAL288
3.307
SER289
2.741
GLY290
4.286
LEU307
3.390
GLU308
2.447
ALA309
3.436
ARG310
2.851
GLY314
3.367
GLY315
3.588
ARG316
2.682
VAL317
3.794
LEU329
3.473
GLY330
3.025
ALA331
2.999
MET332
2.875
VAL333
2.699
VAL334
4.975
THR335
3.615
PHE538
4.414
ALA539
4.363
HIS564
4.664
TYR571
4.857
THR588
3.529
ALA589
3.694
VAL590
3.046
ARG591
4.395
THR624
3.480
LEU625
3.350
PRO626
3.449
VAL629
4.269
VAL637
4.010
LEU659
3.392
LYS661
3.047
TRP751
3.353
TRP756
3.283
GLY759
4.605
SER760
3.199
TYR761
3.287
GLY800
3.259
GLU801
3.165
PRO808
4.404
ALA809
2.897
THR810
2.914
VAL811
3.283
HIS812
4.447
ALA814
3.472
|
|||||
| Ligand Name: [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4S)-2,3,4-trihydroxy-5-[(9S,11R)-11-hydroxy-15,16-dimethyl-5,7-dioxo-9-phenyl-2,4,6,12-tetrazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-2-yl]pentyl] hydrogen phosphate | Ligand Info | |||||
| Structure Description | Human LSD1 in complex with GSK2879552 | PDB:6NQU | ||||
| Method | X-ray diffraction | Resolution | 2.70 Å | Mutation | No | [23] |
| PDB Sequence |
GVEGAAFQSR
182 LPHDRMTSQE192 AACFPDIISG202 PQQTQKVFLF212 IRNRTLQLWL222 DNPKIQLTFE 232 ATLQQLEAPY242 NSDTVLVHRV252 HSYLERHGLI262 NFGIYKRIKP272 LPTKKTGKVI 282 IIGSGVSGLA292 AARQLQSFGM302 DVTLLEARDR312 VGGRVATFRK322 GNYVADLGAM 332 VVTGLGGNPM342 AVVSKQVNME352 LAKIKQKCPL362 YEANGQAVPK372 EKDEMVEQEF 382 NRLLEATSYL392 SHQLDFNVLN402 NKPVSLGQAL412 EVVIQLQEKH422 VKDEQIEHWK 432 KIVKTQEELK442 ELLNKMVNLK452 EKIKELHQQT475 AEFLVKSKHR485 DLTALCKEYD 495 ELAETQGKLE505 EKLQELEANP515 PSDVYLSSRD525 RQILDWHFAN535 LEFANATPLS 545 TLSLKHWDQD555 DDFEFTGSHL565 TVRNGYSCVP575 VALAEGLDIK585 LNTAVRQVRY 595 TASGCEVIAV605 NTRSTSQTFI615 YKCDAVLCTL625 PLGVLKQQPP635 AVQFVPPLPE 645 WKTSAVQRMG655 FGNLNKVVLC665 FDRVFWDPSV675 NLFGHVGSTT685 ASRGELFLFW 695 NLYKAPILLA705 LVAGEAAGIM715 ENISDDVIVG725 RCLAILKGIF735 GSSAVPQPKE 745 TVVSRWRADP755 WARGSYSYVA765 AGSSGNDYDL775 MAQPITPPIP794 RLFFAGEHTI 804 RNYPATVHGA814 LLSGLREAGR824 IADQFL
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .KWM or .KWM2 or .KWM3 or :3KWM;style chemicals stick;color identity;select .A:284 or .A:285 or .A:286 or .A:287 or .A:288 or .A:289 or .A:290 or .A:307 or .A:308 or .A:309 or .A:310 or .A:314 or .A:315 or .A:316 or .A:317 or .A:329 or .A:330 or .A:331 or .A:332 or .A:333 or .A:335 or .A:538 or .A:588 or .A:589 or .A:590 or .A:624 or .A:625 or .A:626 or .A:629 or .A:637 or .A:659 or .A:661 or .A:751 or .A:756 or .A:759 or .A:760 or .A:761 or .A:800 or .A:801 or .A:809 or .A:810 or .A:811 or .A:812 or .A:814; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ILE284
3.863
GLY285
3.132
SER286
3.776
GLY287
3.402
VAL288
3.533
SER289
2.677
GLY290
4.451
LEU307
3.662
GLU308
2.400
ALA309
3.392
ARG310
3.068
GLY314
3.386
GLY315
3.167
ARG316
2.648
VAL317
4.086
LEU329
3.528
GLY330
3.051
ALA331
3.228
MET332
3.656
VAL333
3.154
THR335
3.760
PHE538
4.013
THR588
3.877
ALA589
3.891
VAL590
2.905
THR624
3.287
LEU625
3.344
PRO626
3.693
VAL629
4.196
VAL637
3.665
LEU659
3.953
LYS661
3.460
TRP751
3.445
TRP756
3.283
GLY759
4.526
SER760
3.281
TYR761
3.448
GLY800
3.232
GLU801
2.803
ALA809
2.968
THR810
3.231
VAL811
2.908
HIS812
4.597
ALA814
3.396
|
|||||
| Ligand Name: [(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl (2R,3R,4R)-5-[(4aR)-7,8-dimethyl-2,4-dioxo-5-(2-phenylethyl)-3,4,4a,5-tetrahydrobenzo[g]pteridin-10(2H)-yl]-2,3,4-trihydroxypentyl dihydrogen diphosphate (non-preferred name) | Ligand Info | |||||
| Structure Description | Human LSD1 in complex with Phenelzine sulfate | PDB:6NR5 | ||||
| Method | X-ray diffraction | Resolution | 2.90 Å | Mutation | No | [23] |
| PDB Sequence |
GVEGAAFQSR
182 LPHDRMTSQE192 AACFPDIISG202 PQQTQKVFLF212 IRNRTLQLWL222 DNPKIQLTFE 232 ATLQQLEAPY242 NSDTVLVHRV252 HSYLERHGLI262 NFGIYKRIKP272 LPTKKTGKVI 282 IIGSGVSGLA292 AARQLQSFGM302 DVTLLEARDR312 VGGRVATFRK322 GNYVADLGAM 332 VVTGLGGNPM342 AVVSKQVNME352 LAKIKQKCPL362 YEANGQAVPK372 EKDEMVEQEF 382 NRLLEATSYL392 SHQLDFNVLN402 NKPVSLGQAL412 EVVIQLQEKH422 VKDEQIEHWK 432 KIVKTQEELK442 ELLNKMVNLK452 EKIKELHQQT475 AEFLVKSKHR485 DLTALCKEYD 495 ELAETQGKLE505 EKLQELEANP515 PSDVYLSSRD525 RQILDWHFAN535 LEFANATPLS 545 TLSLKHWDQD555 DDFEFTGSHL565 TVRNGYSCVP575 VALAEGLDIK585 LNTAVRQVRY 595 TASGCEVIAV605 NTRSTSQTFI615 YKCDAVLCTL625 PLGVLKQQPP635 AVQFVPPLPE 645 WKTSAVQRMG655 FGNLNKVVLC665 FDRVFWDPSV675 NLFGHVGSTT685 ASRGELFLFW 695 NLYKAPILLA705 LVAGEAAGIM715 ENISDDVIVG725 RCLAILKGIF735 GSSAVPQPKE 745 TVVSRWRADP755 WARGSYSYVA765 AGSSGNDYDL775 MAQPITPPIP794 RLFFAGEHTI 804 RNYPATVHGA814 LLSGLREAGR824 IADQFL
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .KXM or .KXM2 or .KXM3 or :3KXM;style chemicals stick;color identity;select .A:284 or .A:285 or .A:286 or .A:287 or .A:288 or .A:289 or .A:290 or .A:307 or .A:308 or .A:309 or .A:310 or .A:314 or .A:315 or .A:316 or .A:317 or .A:329 or .A:330 or .A:331 or .A:332 or .A:333 or .A:335 or .A:538 or .A:588 or .A:589 or .A:590 or .A:624 or .A:625 or .A:626 or .A:629 or .A:637 or .A:659 or .A:661 or .A:751 or .A:755 or .A:756 or .A:759 or .A:760 or .A:761 or .A:800 or .A:801 or .A:809 or .A:810 or .A:811 or .A:812 or .A:814; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ILE284
3.782
GLY285
3.341
SER286
3.993
GLY287
3.305
VAL288
3.367
SER289
2.832
GLY290
4.447
LEU307
3.493
GLU308
2.611
ALA309
3.274
ARG310
3.270
GLY314
3.195
GLY315
2.940
ARG316
2.915
VAL317
4.036
LEU329
3.640
GLY330
3.229
ALA331
3.289
MET332
3.492
VAL333
2.935
THR335
4.149
PHE538
3.935
THR588
3.880
ALA589
3.750
VAL590
3.020
THR624
3.498
LEU625
3.277
PRO626
3.682
VAL629
4.052
VAL637
3.979
LEU659
3.637
LYS661
3.993
TRP751
3.817
PRO755
4.952
TRP756
3.589
GLY759
4.647
SER760
3.634
TYR761
3.729
GLY800
3.396
GLU801
2.974
ALA809
3.373
THR810
3.165
VAL811
2.465
HIS812
4.368
ALA814
3.617
|
|||||
| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | Discovery of CC-90011: A Potent and Selective Reversible Inhibitor of Lysine Specific Demethylase 1 (LSD1). J Med Chem. 2020 Dec 10;63(23):14522-14529. | ||||
| REF 2 | Biochemical, structural, and biological evaluation of tranylcypromine derivatives as inhibitors of histone demethylases LSD1 and LSD2. J Am Chem Soc. 2010 May 19;132(19):6827-33. | ||||
| REF 3 | Polymyxins and quinazolines are LSD1/KDM1A inhibitors with unusual structural features. Sci Adv. 2016 Sep 9;2(9):e1601017. | ||||
| REF 4 | Development and Structural Evaluation of N-Alkylated trans-2-Phenylcyclopropylamine-Based LSD1 Inhibitors. ChemMedChem. 2020 May 6;15(9):787-793. | ||||
| REF 5 | Crystal structure of the histone lysine specific demethylase LSD1 complexed with tetrahydrofolate. Protein Sci. 2014 Jul;23(7):993-8. | ||||
| REF 6 | Macrocyclic Peptides Uncover a Novel Binding Mode for Reversible Inhibitors of LSD1. ACS Omega. 2020 Feb 17;5(8):3979-3995. | ||||
| REF 7 | Pyrrole- and Indole-Containing Tranylcypromine Derivatives as Novel Lysine-Specific Demethylase 1 Inhibitors Active on Cancer Cells. doi:10.1039/C4MD00507D. | ||||
| REF 8 | Thieno[3,2-b]pyrrole-5-carboxamides as New Reversible Inhibitors of Histone Lysine Demethylase KDM1A/LSD1. Part 2: Structure-Based Drug Design and Structure-Activity Relationship. J Med Chem. 2017 Mar 9;60(5):1693-1715. | ||||
| REF 9 | Discovery of Reversible Inhibitors of KDM1A Efficacious in Acute Myeloid Leukemia Models. ACS Med Chem Lett. 2020 Feb 13;11(5):754-759. | ||||
| REF 10 | Novel non-covalent LSD1 inhibitors endowed with anticancer effects in leukemia and solid tumor cellular models. Eur J Med Chem. 2022 Jul 5;237:114410. | ||||
| REF 11 | Synthesis, biological activity and mechanistic insights of 1-substituted cyclopropylamine derivatives: a novel class of irreversible inhibitors of histone demethylase KDM1A. Eur J Med Chem. 2014 Oct 30;86:352-63. | ||||
| REF 12 | Thieno[3,2-b]pyrrole-5-carboxamides as New Reversible Inhibitors of Histone Lysine Demethylase KDM1A/LSD1. Part 1: High-Throughput Screening and Preliminary Exploration. J Med Chem. 2017 Mar 9;60(5):1673-1692. | ||||
| REF 13 | Structure-Activity Relationship and In Silico Evaluation of cis- and trans-PCPA-Derived Inhibitors of LSD1 and LSD2. doi:10.1021/acsmedchemlett.2c00294. | ||||
| REF 14 | Development and crystallographic evaluation of histone H3 peptide with N-terminal serine substitution as a potent inhibitor of lysine-specific demethylase 1. Bioorg Med Chem. 2017 May 1;25(9):2617-2624. | ||||
| REF 15 | Design and Synthesis of Tranylcypromine-Derived LSD1 Inhibitors with Improved hERG and Microsomal Stability Profiles. ACS Med Chem Lett. 2022 Apr 29;13(5):848-854. | ||||
| REF 16 | Crystal Structure of LSD1 in Complex with 4-[5-(Piperidin-4-ylmethoxy)-2-(p-tolyl)pyridin-3-yl]benzonitrile. Molecules. 2018 Jun 26;23(7):1538. | ||||
| REF 17 | Structural basis of histone demethylation by LSD1 revealed by suicide inactivation. Nat Struct Mol Biol. 2007 Jun;14(6):535-9. | ||||
| REF 18 | LSD1 enzyme inhibitor TAK-418 unlocks aberrant epigenetic machinery and improves autism symptoms in neurodevelopmental disorder models. Sci Adv. 2021 Mar 12;7(11):eaba1187. | ||||
| REF 19 | Design, synthesis, and structure-activity relationship of TAK-418 and its derivatives as a novel series of LSD1 inhibitors with lowered risk of hematological side effects. Eur J Med Chem. 2022 Sep 5;239:114522. | ||||
| REF 20 | Crystal structure of histone demethylase LSD1 and tranylcypromine at 2.25 A. Biochem Biophys Res Commun. 2008 Feb 1;366(1):15-22. | ||||
| REF 21 | LSD1/Co-Rest structure with an inhibitor | ||||
| REF 22 | Structurally designed trans-2-phenylcyclopropylamine derivatives potently inhibit histone demethylase LSD1/KDM1. Biochemistry. 2010 Aug 3;49(30):6494-503. | ||||
| REF 23 | Lysine-Specific Histone Demethylase 1A Regulates Macrophage Polarization and Checkpoint Molecules in the Tumor Microenvironment of Triple-Negative Breast Cancer. Front Immunol. 2019 Jun 12;10:1351. | ||||
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