Target Binding Site Detail
| Target General Information | Top | ||||
|---|---|---|---|---|---|
| Target ID | T40800 | Target Info | |||
| Target Name | Sodium pump subunit alpha-1 (ATP1A1) | ||||
| Synonyms | Sodium/potassium-transporting ATPase alpha1; Sodium pump 1; Na+/K+ ATPase 1; ATP1A1 | ||||
| Target Type | Successful Target | ||||
| Gene Name | ATP1A1 | ||||
| Biochemical Class | Acid anhydrides hydrolase | ||||
| UniProt ID | |||||
| Ligand General Information | Top | ||||
|---|---|---|---|---|---|
| Ligand Name | Cholesterol hemisuccinate | Ligand Info | |||
| Canonical SMILES | CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC(=O)CCC(=O)O)C)C | ||||
| InChI | 1S/C31H50O4/c1-20(2)7-6-8-21(3)25-11-12-26-24-10-9-22-19-23(35-29(34)14-13-28(32)33)15-17-30(22,4)27(24)16-18-31(25,26)5/h9,20-21,23-27H,6-8,10-19H2,1-5H3,(H,32,33)/t21-,23+,24+,25-,26+,27+,30+,31-/m1/s1 | ||||
| InChIKey | WLNARFZDISHUGS-MIXBDBMTSA-N | ||||
| PubChem Compound ID | 65082 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 7E20 Cryo EM structure of a K+-bound Na+,K+-ATPase in the E2 state | ||||||
| Method | Electron microscopy | Resolution | 2.70 Å | Mutation | No | [1] |
| PDB Sequence |
RDMDELKKEV
39 SMDDHKLSLD49 ELHRKYGTDL59 SRGLTSARAA69 EILARDGPNA79 LTPPPTTPEW 89 IKFCRQLFGG99 FSMLLWIGAI109 LCFLAYSIQA119 ATEEEPQNDN129 LYLGVVLSAV 139 VIITGCFSYY149 QEAKSSKIME159 SFKNMVPQQA169 LVIRNGEKMS179 INAEEVVVGD 189 LVEVKGGDRI199 PADLRIISAN209 GCKVDNSSLT219 GESEPQTRSP229 DFTNENPLET 239 RNIAFFSTNC249 VEGTARGIVV259 YTGDRTVMGR269 IATLASGLEG279 GQTPIAAEIE 289 HFIHIITGVA299 VFLGVSFFIL309 SLILEYTWLE319 AVIFLIGIIV329 ANVPEGLLAT 339 VTVCLTLTAK349 RMARKNCLVK359 NLEAVETLGS369 TSTICSDKTG379 TLTQNRMTVA 389 HMWFDNQIHE399 ADTTENQSGV409 SFDKTSATWL419 ALSRIAGLCN429 RAVFQANQEN 439 LPILKRAVAG449 DASESALLKC459 IELCCGSVKE469 MRERYAKIVE479 IPFNSTNKYQ 489 LSIHKNPNTS499 EPQHLLVMKG509 APERILDRCS519 SILLHGKEQP529 LDEELKDAFQ 539 NAYLELGGLG549 ERVLGFCHLF559 LPDEQFPEGF569 QFDTDDVNFP579 IDNLCFVGLI 589 SMIDPPRAAV599 PDAVGKCRSA609 GIKVIMVTGD619 HPITAKAIAK629 GVGIISEGNE 639 TVEDIAARLN649 IPVSQVNPRD659 AKACVVHGSD669 LKDMTSEQLD679 DILKYHTEIV 689 FARTSPQQKL699 IIVEGCQRQG709 AIVAVTGDGV719 NDSPALKKAD729 IGVAMGIAGS 739 DVSKQAADMI749 LLDDNFASIV759 TGVEEGRLIF769 DNLKKSIAYT779 LTSNIPEITP 789 FLIFIIANIP799 LPLGTVTILC809 IDLGTDMVPA819 ISLAYEQAES829 DIMKRQPRNP 839 KTDKLVNERL849 ISMAYGQIGM859 IQALGGFFTY869 FVILAENGFL879 PIHLLGLRVD 889 WDDRWINDVE899 DSYGQQWTYE909 QRKIVEFTCH919 TAFFVSIVVV929 QWADLVICKT 939 RRNSVFQQGM949 KNKILIFGLF959 EETALAAFLS969 YCPGMGVALR979 MYPLKPTWWF 989 CAFPYSLLIF999 VYDEVRKLII1009 RRRPGGWVEK1019 ETYY
|
|||||
|
|
ILE784
4.850
THR788
3.884
ILE792
3.876
ILE798
4.788
MET859
2.272
ALA862
3.970
LEU863
3.401
PHE866
3.243
PHE867
3.592
PHE870
3.135
VAL871
4.500
GLU875
2.388
PRO880
3.823
ILE881
2.218
LEU884
3.885
TRP931
4.280
ALA932
4.948
VAL935
3.079
VAL944
3.488
PHE945
3.018
GLN946
4.135
GLN947
3.900
GLY948
3.558
MET949
2.748
LYS950
4.639
THR986
3.584
PHE989
3.805
CYS990
3.522
PHE992
3.742
PRO993
3.919
SER995
3.980
LEU996
4.418
PHE999
2.852
ILE784
3.663
ILE787
4.258
THR788
4.207
GLU847
3.318
ILE850
4.953
SER851
4.451
TYR854
4.112
GLY855
3.754
MET859
2.746
LEU863
4.624
ILE881
4.140
LEU884
3.918
TRP931
3.758
THR962
3.534
TYR970
3.920
PRO985
3.326
TRP988
3.641
PHE989
3.619
PHE992
3.292
|
|||||
| PDB ID: 7E21 Cryo EM structure of a Na+-bound Na+,K+-ATPase in the E1 state with ATP-gamma-S | ||||||
| Method | Electron microscopy | Resolution | 2.90 Å | Mutation | No | [1] |
| PDB Sequence |
SMDDHKLSLD
49 ELHRKYGTDL59 SRGLTSARAA69 EILARDGPNA79 LTPPPTTPEW89 IKFCRQLFGG 99 FSMLLWIGAI109 LCFLAYSIQA119 ATEEEPQNDN129 LYLGVVLSAV139 VIITGCFSYY 149 QEAKSSKIME159 SFKNMVPQQA169 LVIRNGEKMS179 INAEEVVVGD189 LVEVKGGDRI 199 PADLRIISAN209 GCKVDNSSLT219 GESEPQTRSP229 DFTNENPLET239 RNIAFFSTNC 249 VEGTARGIVV259 YTGDRTVMGR269 IAGQTPIAAE287 IEHFIHIITG297 VAVFLGVSFF 307 ILSLILEYTW317 LEAVIFLIGI327 IVANVPEGLL337 ATVTVCLTLT347 AKRMARKNCL 357 VKNLEAVETL367 GSTSTICSDK377 TGTLTQNRMT387 VAHMWFDNQI397 HEADTTENQS 407 GVSFDKTSAT417 WLALSRIAGL427 CNRAVFQANQ437 ENLPILKRAV447 AGDASESALL 457 KCIELCCGSV467 KEMRERYAKI477 VEIPFNSTNK487 YQLSIHKNPN497 TSEPQHLLVM 507 KGAPERILDR517 CSSILLHGKE527 QPLDEELKDA537 FQNAYLELGG547 LGERVLGFCH 557 LFLPDEQFPE567 GFQFDTDDVN577 FPIDNLCFVG587 LISMIDPPRA597 AVPDAVGKCR 607 SAGIKVIMVT617 GDHPITAKAI627 AKGVGIISEG637 NETVEDIAAR647 LNIPVSQVNP 657 RDAKACVVHG667 SDLKDMTSEQ677 LDDILKYHTE687 IVFARTSPQQ697 KLIIVEGCQR 707 QGAIVAVTGD717 GVNDSPALKK727 ADIGVAMGIA737 GSDVSKQAAD747 MILLDDNFAS 757 IVTGVEEGRL767 IFDNLKKSIA777 YTLTSNIPEI787 TPFLIFIIAN797 IPLPLGTVTI 807 LCIDLGTDMV817 PAISLAYEQA827 ESDIMKRQPR837 NPKTDKLVNE847 RLISMAYGQI 857 GMIQALGGFF867 TYFVILAENG877 FLPIHLLGLR887 VDWDDRWIND897 VEDSYGQQWT 907 YEQRKIVEFT917 CHTAFFVSIV927 VVQWADLVIC937 KTRRNSVFQQ947 GMKNKILIFG 957 LFEETALAAF967 LSYCPGMGVA977 LRMYPLKPTW987 WFCAFPYSLL997 IFVYDEVRKL 1007 IIRRRPGGWV1017 EKETYY
|
|||||
|
|
THR788
4.537
ILE792
3.327
ILE795
3.745
ALA796
3.480
ILE798
4.584
MET859
4.324
ALA862
3.923
LEU863
3.742
PHE866
3.134
PHE867
4.135
PHE870
2.584
VAL871
3.950
GLU875
2.230
PRO880
3.444
ILE881
2.773
LEU884
3.192
GLY885
3.877
ALA932
4.076
VAL935
3.793
VAL944
2.504
PHE945
3.456
GLN946
4.774
GLN947
3.945
GLY948
3.437
MET949
3.885
LYS950
2.637
THR986
3.000
TRP987
4.912
PHE989
3.236
CYS990
3.376
PHE992
4.779
PRO993
3.723
SER995
3.769
LEU996
3.562
PHE999
2.423
LEU863
4.719
ILE881
3.940
LEU884
4.689
TRP931
2.480
LEU958
4.827
PHE959
4.427
THR962
3.293
TYR970
3.509
LEU983
4.765
LYS984
4.601
PRO985
3.294
TRP988
3.473
PHE989
4.315
PHE992
4.585
|
|||||
| PDB ID: 7E1Z Cryo EM structure of a Na+-bound Na+,K+-ATPase in the E1 state | ||||||
| Method | Electron microscopy | Resolution | 3.20 Å | Mutation | No | [1] |
| PDB Sequence |
SMDDHKLSLD
49 ELHRKYGTDL59 SRGLTSARAA69 EILARDGPNA79 LTPPPTTPEW89 IKFCRQLFGG 99 FSMLLWIGAI109 LCFLAYSIQA119 ATEEEPQNDN129 LYLGVVLSAV139 VIITGCFSYY 149 QEAKSSKIME159 SFKNMVPQQA169 LVIRNGEKMS179 INAEEVVVGD189 LVEVKGGDRI 199 PADLRIISAN209 GCKVDNSSLT219 GESEPQTRSP229 DFTNENPLET239 RNIAFFSTNC 249 VEGTARGIVV259 YTGDRTVMGR269 IAGQTPIAAE287 IEHFIHIITG297 VAVFLGVSFF 307 ILSLILEYTW317 LEAVIFLIGI327 IVANVPEGLL337 ATVTVCLTLT347 AKRMARKNCL 357 VKNLEAVETL367 GSTSTICSDK377 TGTLTQNRMT387 VAHMWFDNQI397 HEADTTENQS 407 GVSFDKTSAT417 WLALSRIAGL427 CNRAVFQANQ437 ENLPILKRAV447 AGDASESALL 457 KCIELCCGSV467 KEMRERYAKI477 VEIPFNSTNK487 YQLSIHKNPN497 TSEPQHLLVM 507 KGAPERILDR517 CSSILLHGKE527 QPLDEELKDA537 FQNAYLELGG547 LGERVLGFCH 557 LFLPDEQFPE567 GFQFDTDDVN577 FPIDNLCFVG587 LISMIDPPRA597 AVPDAVGKCR 607 SAGIKVIMVT617 GDHPITAKAI627 AKGVGIISEG637 NETVEDIAAR647 LNIPVSQVNP 657 RDAKACVVHG667 SDLKDMTSEQ677 LDDILKYHTE687 IVFARTSPQQ697 KLIIVEGCQR 707 QGAIVAVTGD717 GVNDSPALKK727 ADIGVAMGIA737 GSDVSKQAAD747 MILLDDNFAS 757 IVTGVEEGRL767 IFDNLKKSIA777 YTLTSNIPEI787 TPFLIFIIAN797 IPLPLGTVTI 807 LCIDLGTDMV817 PAISLAYEQA827 ESDIMKRQPR837 NPKTDKLVNE847 RLISMAYGQI 857 GMIQALGGFF867 TYFVILAENG877 FLPIHLLGLR887 VDWDDRWIND897 VEDSYGQQWT 907 YEQRKIVEFT917 CHTAFFVSIV927 VVQWADLVIC937 KTRRNSVFQQ947 GMKNKILIFG 957 LFEETALAAF967 LSYCPGMGVA977 LRMYPLKPTW987 WFCAFPYSLL997 IFVYDEVRKL 1007 IIRRRPGGWV1017 EKETYY
|
|||||
|
|
ALA138
4.405
ILE141
3.764
ILE142
3.160
CYS145
3.110
PHE146
3.223
TYR149
3.599
GLN150
3.474
LYS153
4.614
THR788
4.129
ILE792
2.852
ALA796
4.796
MET816
4.384
VAL817
4.497
TYR824
4.378
MET859
4.850
ALA862
4.738
LEU863
2.669
PHE866
4.155
PHE870
2.298
PRO880
3.613
ILE881
2.741
LEU884
3.821
VAL928
4.306
TRP931
3.457
ALA932
4.056
VAL935
4.079
SER943
3.834
VAL944
3.192
PHE945
3.394
GLN946
3.229
GLN947
4.062
GLY948
3.748
MET949
2.885
ILE953
4.315
PHE956
3.982
PHE992
4.951
SER995
2.890
LEU996
4.260
PHE999
3.544
VAL1000
4.139
GLU1003
2.995
VAL1004
3.978
LEU1007
3.683
ARG1010
2.833
ARG1011
3.814
LEU863
4.230
ILE881
4.471
LEU884
3.975
TRP931
2.623
VAL935
4.140
MET949
4.755
LEU958
4.118
PHE959
3.207
THR962
3.442
TYR970
3.783
PRO985
3.786
TRP988
3.785
PHE989
4.607
PHE992
4.700
|
|||||
| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | Cryo-EM structures of recombinant human sodium-potassium pump determined in three different states. Nat Commun. 2022 Jul 8;13(1):3957. | ||||
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