Binding Site Information of Target
| Target General Information | Top | ||||
|---|---|---|---|---|---|
| Target ID | T62548 | Target Info | |||
| Target Name | Beta-adrenergic receptor kinase 1 (ADRBK1) | ||||
| Synonyms | GRK2; G-protein coupled receptor kinase 2; BetaARK1; Beta-ARK-1; Beta ARK1 | ||||
| Target Type | Patented-recorded Target | ||||
| Gene Name | GRK2 | ||||
| Biochemical Class | Kinase | ||||
| UniProt ID | |||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| Ligand Name: Paroxetine | Ligand Info | |||||
| Structure Description | Human G Protein-Coupled Receptor Kinase 2 in Complex with Soluble Gbetagamma Subunits and Paroxetine | PDB:3V5W | ||||
| Method | X-ray diffraction | Resolution | 2.07 Å | Mutation | Yes | [1] |
| PDB Sequence |
KKILLPEPSI
39 RSVMQKYLED49 RGEVTFEKIF59 SQKLGYLLFR69 DFCLNHLEEA79 RPLVEFYEEI 89 KKYEKLETEE99 ERVARSREIF109 DSYIMKELLA119 CSHPFSKSAT129 EHVQGHLGKK 139 QVPPDLFQPY149 IEEICQNLRG159 DVFQKFIESD169 KFTRFCQWKN179 VELNIHLTMN 189 DFSVHRIIGR199 GGFGEVYGCR209 KADTGKMYAM219 KCLDKKRIKM229 KQGETLALNE 239 RIMLSLVSTG249 DCPFIVCMSY259 AFHTPDKLSF269 ILDLMNGGDL279 HYHLSQHGVF 289 SEADMRFYAA299 EIILGLEHMH309 NRFVVYRDLK319 PANILLDEHG329 HVRISDLGLA 339 CDFSKKKPHA349 SVGTHGYMAP359 EVLQKGVAYD369 SSADWFSLGC379 MLFKLLRGHS 389 PFRQHKTKDK399 HEIDRMTLTM409 AVELPDSFSP419 ELRSLLEGLL429 QRDVNRRLGC 439 LGRGAQEVKE449 SPFFRSLDWQ459 MVFLQKYPPP469 LIPPRGEVNA479 ADAFDKGIKL 498 LDSDQELYRN508 FPLTISERWQ518 QEVAETVFDT528 INAETDRLEA538 RKKAKNKQLG 548 HEEDYALGKD558 CIMHGYMSKM568 WQRRYFYLFP585 NRLEWRGEGE595 APQSLLTMEE 605 IQSVEETQIK615 ERKCLLLKIR625 GGKQFILQCD635 SDPELVQWKK645 ELRDAYREAQ 655 QLVQRVPKMK665 NKP
|
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|
|
ILE197
3.513
GLY198
3.727
ARG199
3.305
GLY200
3.439
GLY201
4.937
PHE202
4.470
GLY203
3.314
GLU204
3.976
VAL205
3.436
ALA218
3.252
LYS220
3.801
LEU222
3.197
VAL255
3.439
|
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| Ligand Name: Balanol | Ligand Info | |||||
| Structure Description | Human GRK2 in complex with Gbetgamma subunits and balanol (soak) | PDB:3KRW | ||||
| Method | X-ray diffraction | Resolution | 2.90 Å | Mutation | No | [2] |
| PDB Sequence |
KKILLPEPSI
39 RSVMQKYLED49 RGEVTFEKIF59 SQKLGYLLFR69 DFCLNHLEEA79 RPLVEFYEEI 89 KKYEKLETEE99 ERVARSREIF109 DSYIMKELLA119 HPFSKSATEH131 VQGHLGKKQV 141 PPDLFQPYIE151 EICQNLRGDV161 FQKFIESDKF171 TRFCQWKNVE181 LNIHLTMNDF 191 SVHRIIGRGG201 FGEVYGCRKA211 DTGKMYAMKC221 LDKKRIKMKQ231 GETLALNERI 241 MLSLVSTGDC251 PFIVCMSYAF261 HTPDKLSFIL271 DLMNGGDLHY281 HLSQHGVFSE 291 ADMRFYAAEI301 ILGLEHMHNR311 FVVYRDLKPA321 NILLDEHGHV331 RISDLGLACD 341 FSKKKPHASV351 GTHGYMAPEV361 LQKGVAYDSS371 ADWFSLGCML381 FKLLRGHSPF 391 RQHKTKDKHE401 IDRMTLTMAV411 ELPDSFSPEL421 RSLLEGLLQR431 DVNRRLGCLG 441 RGAQEVKESP451 FFRSLDWQMV461 FLQKYPPPLI471 PPREEDTKGI496 KLLDSDQELY 506 RNFPLTISER516 WQQEVAETVF526 DTINAETDRL536 EARKKAKNKQ546 LGHEEDYALG 556 KDCIMHGYMS566 KMWQRRYFYL583 FPNRLEWRGE593 GEAPQSLLTM603 EEIQSVEETQ 613 IKERKCLLLK623 IRGGKQFILQ633 CDSDPELVQW643 KKELRDAYRE653 AQQLVQRVPK 663 MKNKPRSP
|
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ILE197
3.805
GLY198
2.966
ARG199
2.993
GLY200
3.607
GLY201
2.540
PHE202
3.251
GLY203
2.731
GLU204
3.733
VAL205
3.235
ALA218
2.951
LYS220
3.119
CYS221
4.884
LEU222
3.611
LEU235
4.032
|
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: PMID21596927C101 | Ligand Info | |||||
| Structure Description | Design, Synthesis, and Evaluation of the First Selective and Potent G-protein-Coupled Receptor Kinase 2 (GRK2) Inhibitor for the Potential Treatment of Heart Failure | PDB:5UUU | ||||
| Method | X-ray diffraction | Resolution | 2.70 Å | Mutation | No | [3] |
| PDB Sequence |
KILLPEPSIR
40 SVMQKYLEDR50 GEVTFEKIFS60 QKLGYLLFRD70 FCLNNLRGDV161 FQKFIESDKF 171 TRFCQWKNVE181 LNIHLTMNDF191 SVHRIIGRGG201 FGEVYGCRKA211 DTGKMYAMKC 221 LDKKRIKMKQ231 GETLALNERI241 MLSLVSTGDC251 PFIVCMSYAF261 HTPDKLSFIL 271 DLMNGGDLHY281 HLSQHGVFSE291 ADMRFYAAEI301 ILGLEHMHNR311 FVVYRDLKPA 321 NILLDEHGHV331 RISDLGLACD341 FSKKKPHASV351 GTHGYMAPEV361 LQKGVAYDSS 371 ADWFSLGCML381 FKLLRGHSPF391 RQHKTKDKHE401 IDRMTLTMAV411 ELPDSFSPEL 421 RSLLEGLLQR431 DVNRRLGCLG441 RGAQEVKESP451 FFRSLDWQMV461 FLQKYPPPLI 471 PPRGEVEDTK494 GIKLLDSDQE504 LYRNFPLTIS514 ERWQQEVAET524 VFDTINAETD 534 RLEA
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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 .QRW or .QRW2 or .QRW3 or :3QRW;style chemicals stick;color identity;select .A:197 or .A:198 or .A:199 or .A:200 or .A:201 or .A:202 or .A:203 or .A:204 or .A:205 or .A:218 or .A:220 or .A:222 or .A:232 or .A:235 or .A:236 or .A:239 or .A:255 or .A:271 or .A:272 or .A:273 or .A:274 or .A:324 or .A:334 or .A:335 or .A:337 or .A:338; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ILE197
3.498
GLY198
4.502
ARG199
3.421
GLY200
3.540
GLY201
3.540
PHE202
2.894
GLY203
3.267
GLU204
3.851
VAL205
3.407
ALA218
3.426
LYS220
3.088
LEU222
3.230
GLY232
4.462
|
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| Ligand Name: 2-fluoro-5-[(3S,4R)-3-{[(1H-indazol-5-yl)oxy]methyl}piperidin-4-yl]-N-[(pyridin-2-yl)methyl]benzamide | Ligand Info | |||||
| Structure Description | Human GRK2 in complex with Gbetagamma subunits and CCG257284 | PDB:5WG4 | ||||
| Method | X-ray diffraction | Resolution | 2.31 Å | Mutation | Yes | [4] |
| PDB Sequence |
KILLPEPSIR
40 SVMQKYLEDR50 GEVTFEKIFS60 QKLGYLLFRD70 FCLNHLEEAR80 PLVEFYEEIK 90 KYEKLETEEE100 RVARSREIFD110 SYIMKELLAC120 SHPFSKSATE130 HVQGHLGKKQ 140 VPPDLFQPYI150 EEICQNLRGD160 VFQKFIESDK170 FTRFCQWKNV180 ELNIHLTMND 190 FSVHRIIGRG200 GFGEVYGCRK210 ADTGKMYAMK220 CLDKKRIKMK230 QGETLALNER 240 IMLSLVSTGD250 CPFIVCMSYA260 FHTPDKLSFI270 LDLMNGGDLH280 YHLSQHGVFS 290 EADMRFYAAE300 IILGLEHMHN310 RFVVYRDLKP320 ANILLDEHGH330 VRISDLGLAC 340 DFSKKKPHAS350 VGTHGYMAPE360 VLQKGVAYDS370 SADWFSLGCM380 LFKLLRGHSP 390 FRQHKTKDKH400 EIDRMTLTVE412 LPDSFSPELR422 SLLEGLLQRD432 VNRRLGCLGR 442 GAQEVKESPF452 FRSLDWQMVF462 LQKYPPPLIP472 PRGEVNAADA482 TKGIKLLDSD 502 QELYRNFPLT512 ISERWQQEVA522 ETVFDTINAE532 TDRLEARKKA542 KNKQLGDYAL 555 GKDCIMHGYM565 SKMGNPFLTQ575 WQRRYFYLFP585 NRLEWRGEAP597 QSLLTMEEIQ 607 SVEETQIKER617 KCLLLKIRGG627 KQFILQCDSD637 PELVQWKKEL647 RDAYREAQQL 657 VQRVPKMKNK667 P
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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 .AFV or .AFV2 or .AFV3 or :3AFV;style chemicals stick;color identity;select .A:197 or .A:198 or .A:199 or .A:200 or .A:201 or .A:202 or .A:203 or .A:204 or .A:205 or .A:218 or .A:220 or .A:221 or .A:222 or .A:232 or .A:235 or .A:236 or .A:239 or .A:255 or .A:271 or .A:272 or .A:273 or .A:274 or .A:278 or .A:321 or .A:322 or .A:324 or .A:334 or .A:335 or .A:480 or .A:481 or .A:482; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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ILE197
3.692
GLY198
3.885
ARG199
3.263
GLY200
3.353
GLY201
3.289
PHE202
3.124
GLY203
3.195
GLU204
3.949
VAL205
3.443
ALA218
3.301
LYS220
4.403
CYS221
4.993
LEU222
3.266
GLY232
4.720
LEU235
3.624
ALA236
4.006
|
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| Ligand Name: 5-[(3S,4R)-3-{[(2H-1,3-benzodioxol-5-yl)oxy]methyl}piperidin-4-yl]-2-fluoro-N-[(2H-indazol-3-yl)methyl]benzamide | Ligand Info | |||||
| Structure Description | Human GRK2 in complex with Gbetagamma subunits and CCG258747 | PDB:6U7C | ||||
| Method | X-ray diffraction | Resolution | 2.44 Å | Mutation | Yes | [5] |
| PDB Sequence |
KKILLPEPSI
39 RSVMQKYLED49 RGEVTFEKIF59 SQKLGYLLFR69 DFCLNHLEEA79 RPLVEFYEEI 89 KKYEKLETEE99 ERVARSREIF109 DSYIMKELLA119 CSHPFSKSAT129 EHVQGHLGKK 139 QVPPDLFQPY149 IEEICQNLRG159 DVFQKFIESD169 KFTRFCQWKN179 VELNIHLTMN 189 DFSVHRIIGR199 GGFGEVYGCR209 KADTGKMYAM219 KCLDKKRIKM229 KQGETLALNE 239 RIMLSLVSTG249 DCPFIVCMSY259 AFHTPDKLSF269 ILDLMNGGDL279 HYHLSQHGVF 289 SEADMRFYAA299 EIILGLEHMH309 NRFVVYRDLK319 PANILLDEHG329 HVRISDLGLA 339 CDFSKKKPHA349 SVGTHGYMAP359 EVLQKGVAYD369 SSADWFSLGC379 MLFKLLRGHS 389 PFRQHKTKDK399 HEIDRMTLTM409 AVELPDSFSP419 ELRSLLEGLL429 QRDVNRRLGC 439 LGRGAQEVKE449 SPFFRSLDWQ459 MVFLQKYPPP469 LIPPRGEVNA479 ADAFDIGTKG 495 IKLLDSDQEL505 YRNFPLTISE515 RWQQEVAETV525 FDTINAETDR535 LEARKKAKNK 545 QLGDYALGKD558 CIMHGYMSKM568 GNPFLTQWQR578 RYFYLFPNRL588 EWRGEGEAPQ 598 SLLTMEEIQS608 VEETQIKERK618 CLLLKIRGGK628 QFILQCDSDP638 ELVQWKKELR 648 DAYREAQQLV658 QRVPKMKNKP668 R
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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 .Q1Y or .Q1Y2 or .Q1Y3 or :3Q1Y;style chemicals stick;color identity;select .A:197 or .A:198 or .A:199 or .A:200 or .A:201 or .A:202 or .A:203 or .A:204 or .A:205 or .A:218 or .A:220 or .A:221 or .A:222 or .A:227 or .A:232 or .A:235 or .A:236 or .A:239 or .A:255 or .A:271 or .A:272 or .A:273 or .A:274 or .A:278 or .A:321 or .A:322 or .A:324 or .A:334 or .A:335 or .A:480 or .A:481 or .A:482; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ILE197
3.484
GLY198
3.620
ARG199
3.268
GLY200
3.448
GLY201
3.758
PHE202
3.358
GLY203
2.972
GLU204
3.533
VAL205
3.562
ALA218
3.399
LYS220
3.008
CYS221
4.472
LEU222
3.456
ILE227
4.814
GLY232
3.398
LEU235
3.575
|
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| Ligand Name: (4s)-4-(4-Fluorophenyl)-N-(2h-Indazol-5-Yl)-6-Methyl-2-Oxo-1,2,3,4-Tetrahydropyrimidine-5-Carboxamide | Ligand Info | |||||
| Structure Description | G protein-coupled receptor kinase 2 in complex with GSK180736A | PDB:4PNK | ||||
| Method | X-ray diffraction | Resolution | 2.56 Å | Mutation | Yes | [6] |
| PDB Sequence |
KKILLPEPSI
39 RSVMQKYLED49 RGEVTFEKIF59 SQKLGYLLFR69 DFCLNHLEEA79 RPLVEFYEEI 89 KKYEKLETEE99 ERVARSREIF109 DSYIMKELLA119 CSHPFSKSAT129 EHVQGHLGKK 139 QVPPDLFQPY149 IEEICQNLRG159 DVFQKFIESD169 KFTRFCQWKN179 VELNIHLTMN 189 DFSVHRIIGR199 GGFGEVYGCR209 KADTGKMYAM219 KCLDKKRIKM229 KQGETLALNE 239 RIMLSLVSTG249 DCPFIVCMSY259 AFHTPDKLSF269 ILDLMNGGDL279 HYHLSQHGVF 289 SEADMRFYAA299 EIILGLEHMH309 NRFVVYRDLK319 PANILLDEHG329 HVRISDLGLA 339 CDFSKKKPHA349 SVGTHGYMAP359 EVLQKGVAYD369 SSADWFSLGC379 MLFKLLRGHS 389 PFRQHKTKDK399 HEIDRMTLTM409 AVELPDSFSP419 ELRSLLEGLL429 QRDVNRRLGC 439 LGRGAQEVKE449 SPFFRSLDWQ459 MVFLQKYPPP469 LIPPREVNAT493 KGIKLLDSDQ 503 ELYRNFPLTI513 SERWQQEVAE523 TVFDTINAET533 DRLEARKKAK543 NKQLGHEEDY 553 ALGKDCIMHG563 YMSKMGNPFL573 TQWQRRYFYL583 FPNRLEWRGE593 GEAPQSLLTM 603 EEIQSVEETQ613 IKERKCLLLK623 IRGGKQFILQ633 CDSDPELVQW643 KKELRDAYRE 653 AQQLVQRVPK663 MKNKP
|
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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 .KZQ or .KZQ2 or .KZQ3 or :3KZQ;style chemicals stick;color identity;select .A:197 or .A:198 or .A:199 or .A:200 or .A:201 or .A:202 or .A:203 or .A:204 or .A:205 or .A:218 or .A:220 or .A:222 or .A:255 or .A:271 or .A:272 or .A:273 or .A:274 or .A:275 or .A:278 or .A:321 or .A:322 or .A:324 or .A:334 or .A:335; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ILE197
3.431
GLY198
3.623
ARG199
3.271
GLY200
2.685
GLY201
4.295
PHE202
4.534
GLY203
3.706
GLU204
4.028
VAL205
3.660
ALA218
3.161
LYS220
3.915
LEU222
3.547
|
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| Ligand Name: (4R,5R,6S)-4-[4-fluoro-3-[[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methylcarbamoyl]phenyl]-N-(1H-indazol-5-yl)-6-methyl-2-oxo-1,3-diazinane-5-carboxamide | Ligand Info | |||||
| Structure Description | Human GRK2 in complex with Gbetagamma subunits and CCG257142 | PDB:6C2Y | ||||
| Method | X-ray diffraction | Resolution | 2.74 Å | Mutation | Yes | [7] |
| PDB Sequence |
KKILLPEPSI
39 RSVMQKYLED49 RGEVTFEKIF59 SQKLGYLLFR69 DFCLNHLEEA79 RPLVEFYEEI 89 KKYEKLETEE99 ERVARSREIF109 DSYIMKELLA119 CSHPFSKSAT129 EHVQGHLGKK 139 QVPPDLFQPY149 IEEICQNLRG159 DVFQKFIESD169 KFTRFCQWKN179 VELNIHLTMN 189 DFSVHRIIGR199 GGFGEVYGCR209 KADTGKMYAM219 KCLDKKRIKM229 KQGETLALNE 239 RIMLSLVSTG249 DCPFIVCMSY259 AFHTPDKLSF269 ILDLMNGGDL279 HYHLSQHGVF 289 SEADMRFYAA299 EIILGLEHMH309 NRFVVYRDLK319 PANILLDEHG329 HVRISDLGLA 339 CDFSKKKPHA349 SVGTHGYMAP359 EVLQKGVAYD369 SSADWFSLGC379 MLFKLLRGHS 389 PFRQHKTKDK399 HEIDRMTLAV411 ELPDSFSPEL421 RSLLEGLLQR431 DVNRRLGCLG 441 RGAQEVKESP451 FFRSLDWQMV461 FLQKYPPPLI471 PPRTKGIKLL499 DSDQELYRNF 509 PLTISERWQQ519 EVAETVFDTI529 NAETDRLEAR539 KKAKNKQLGE551 DYALGKDCIM 561 HGYMSKMGNP571 FLTQWQRRYF581 YLFPNRLEWR591 GEGEAPQSLL601 TMEEIQSVEE 611 TQIKERKCLL621 LKIRGGKQFI631 LQCDSDPELV641 QWKKELRDAY651 REAQQLVQRV 661 PKMKNKP
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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 .EJS or .EJS2 or .EJS3 or :3EJS;style chemicals stick;color identity;select .A:197 or .A:198 or .A:199 or .A:200 or .A:201 or .A:202 or .A:203 or .A:204 or .A:205 or .A:218 or .A:220 or .A:222 or .A:227 or .A:235 or .A:236 or .A:239 or .A:255 or .A:267 or .A:269 or .A:271 or .A:272 or .A:273 or .A:274 or .A:319 or .A:321 or .A:322 or .A:324 or .A:334 or .A:335 or .A:337 or .A:338; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ILE197
3.240
GLY198
3.773
ARG199
3.219
GLY200
3.225
GLY201
3.382
PHE202
3.103
GLY203
2.902
GLU204
4.068
VAL205
3.633
ALA218
3.041
LYS220
3.938
LEU222
3.129
ILE227
4.478
LEU235
4.212
ALA236
3.323
GLU239
3.099
|
|||||
| Ligand Name: 2-fluoro-5-[(3S,4R)-3-{[(1H-indazol-5-yl)oxy]methyl}piperidin-4-yl]-N-[(1H-pyrazol-3-yl)methyl]benzamide | Ligand Info | |||||
| Structure Description | Human GRK2 in complex with Gbetagamma subunits and CCG258748 | PDB:5WG3 | ||||
| Method | X-ray diffraction | Resolution | 2.90 Å | Mutation | Yes | [4] |
| PDB Sequence |
KKILLPEPSI
39 RSVMQKYLED49 RGEVTFEKIF59 SQKLGYLLFR69 DFCLNHLEEA79 RPLVEFYEEI 89 KKYEKLETEE99 ERVARSREIF109 DSYIMKELLA119 CSHPFSKSAT129 EHVQGHLGKK 139 QVPPDLFQPY149 IEEICQNLRG159 DVFQKFIESD169 KFTRFCQWKN179 VELNIHLTMN 189 DFSVHRIIGR199 GGFGEVYGCR209 KADTGKMYAM219 KCLDKKRIKM229 KQGETLALNE 239 RIMLSLVSTG249 DCPFIVCMSY259 AFHTPDKLSF269 ILDLMNGGDL279 HYHLSQHGVF 289 SEADMRFYAA299 EIILGLEHMH309 NRFVVYRDLK319 PANILLDEHG329 HVRISDLGLA 339 CDFSKKKPHA349 SVGTHGYMAP359 EVLQKGVAYD369 SSADWFSLGC379 MLFKLLRGHS 389 PFRTKDKHEI402 DRMTLTVELP414 DSFSPELRSL424 LEGLLQRDVN434 RRLGCLGRGA 444 QEVKESPFFR454 SLDWQMVFLQ464 KYPPPLIPPR474 GEVNAADAED492 TKGIKLLDSD 502 QELYRNFPLT512 ISERWQQEVA522 ETVFDTINAE532 TDRLEARKKA542 KNEDYALGKD 558 CIMHGYMSKM568 GNPFLTQWQR578 RYFYLFPNRL588 EWRGEAPQSL600 LTMEEIQSVE 610 ETQIKERKCL620 LLKIRGGKQF630 ILQCDSDPEL640 VQWKKELRDA650 YREAQQLVQR 660 VPKMKNKP
|
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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 .AFM or .AFM2 or .AFM3 or :3AFM;style chemicals stick;color identity;select .A:197 or .A:198 or .A:199 or .A:200 or .A:201 or .A:202 or .A:203 or .A:204 or .A:205 or .A:218 or .A:220 or .A:221 or .A:222 or .A:235 or .A:236 or .A:239 or .A:255 or .A:271 or .A:272 or .A:273 or .A:274 or .A:278 or .A:321 or .A:322 or .A:324 or .A:334 or .A:335 or .A:337 or .A:480 or .A:481; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ILE197
3.900
GLY198
3.887
ARG199
3.582
GLY200
3.357
GLY201
3.836
PHE202
3.291
GLY203
3.186
GLU204
3.762
VAL205
3.541
ALA218
3.293
LYS220
3.244
CYS221
4.493
LEU222
3.720
LEU235
3.973
ALA236
4.067
|
|||||
| Ligand Name: 5-{[(3S,4R)-4-(4-fluorophenyl)piperidin-3-yl]methoxy}-2H-indazole | Ligand Info | |||||
| Structure Description | Human GRK2 in complex with Gbetagamma subunits and CCG224061 | PDB:5WG5 | ||||
| Method | X-ray diffraction | Resolution | 3.10 Å | Mutation | Yes | [4] |
| PDB Sequence |
KKILLPEPSI
39 RSVMQKYLED49 RGEVTFEKIF59 SQKLGYLLFR69 DFCLNHLEEA79 RPLVEFYEEI 89 KKYEKLETEE99 ERVARSREIF109 DSYIMKELLA119 CSHPFSKSAT129 EHVQGHLGPP 143 DLFQPYIEEI153 CQNLRGDVFQ163 KFIESDKFTR173 FCQWKNVELN183 IHLTMNDFSV 193 HRIIGRGGFG203 EVYGCRKADT213 GKMYAMKCLD223 KKRIKMKQGE233 TLALNERIML 243 SLVSTGDCPF253 IVCMSYAFHT263 PDKLSFILDL273 MNGGDLHYHL283 SQHGVFSEAD 293 MRFYAAEIIL303 GLEHMHNRFV313 VYRDLKPANI323 LLDEHGHVRI333 SDLGLACDFS 343 KKKPHASVGT353 HGYMAPEVLQ363 KGVAYDSSAD373 WFSLGCMLFK383 LLRGHSPFRQ 393 HKTKDKHEID403 RMTLVELPDS416 FSPELRSLLE426 GLLQRDVNRR436 LGCLGRGAQE 446 VKESPFFRSL456 DWQMVFLQKY466 PPPLIPPVNA479 ADAFDTKGIK497 LLDSDQELYR 507 NFPLTISERW517 QQEVAETVFD527 TINAETDRLE537 ARKKAKNKQL547 DYALGKDCIM 561 HGYMSKMGNP571 FLTQWQRRYF581 YLFPNRLEWR591 GEGEAPQSLL601 TMEEIQSVEE 611 TQIKERKCLL621 LKIRGGKQFI631 LQCDSDPELV641 QWKKELRDAY651 REAQQLVQRV 661 PKMKNKP
|
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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 .ZSO or .ZSO2 or .ZSO3 or :3ZSO;style chemicals stick;color identity;select .A:197 or .A:198 or .A:199 or .A:200 or .A:201 or .A:202 or .A:203 or .A:204 or .A:205 or .A:218 or .A:220 or .A:222 or .A:255 or .A:271 or .A:272 or .A:273 or .A:274 or .A:278 or .A:321 or .A:322 or .A:324 or .A:334 or .A:335 or .A:480 or .A:481 or .A:482; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ILE197
3.716
GLY198
3.945
ARG199
3.589
GLY200
2.986
GLY201
4.439
PHE202
4.546
GLY203
3.647
GLU204
3.825
VAL205
3.521
ALA218
3.274
LYS220
3.601
LEU222
3.247
VAL255
3.709
|
|||||
| Ligand Name: 4-chloranyl-N-[2-(4-chlorophenyl)ethyl]thieno[2,3-c]pyridine-2-carboxamide | Ligand Info | |||||
| Structure Description | Structure of an inhibited GRK2-G-beta and G-gamma complex | PDB:7PWD | ||||
| Method | X-ray diffraction | Resolution | 2.60 Å | Mutation | Yes | [8] |
| PDB Sequence |
RASKKILLPE
36 PSIRSVMQKY46 LEDRGEVTFE56 KIFSQKLGYL66 LFRDFCLNHL76 EEARPLVEFY 86 EEIKKYEKLE96 TEEERVARSR106 EIFDSYIMKE116 LLACSHPFSK126 SATEHVQGHL 136 GKKQVPPDLF146 QPYIEEICQN156 LRGDVFQKFI166 ESDKFTRFCQ176 WKNVELNIHL 186 TMNDFSVHRI196 IGRGGFGEVY206 GCRKADTGKM216 YAMKCLDKKR226 IKMKQGETLA 236 LNERIMLSLV246 STGDCPFIVC256 MSYAFHTPDK266 LSFILDLMNG276 GDLHYHLSQH 286 GVFSEADMRF296 YAAEIILGLE306 HMHNRFVVYR316 DLKPANILLD326 EHGHVRISDL 336 GLACDFSKKK346 PHASVGTHGY356 MAPEVLQKGV366 AYDSSADWFS376 LGCMLFKLLR 386 GHSPFRQHKT396 KDKHEIDRMT406 LTMAVELPDS416 FSPELRSLLE426 GLLQRDVNRR 436 LGCLGRGAQE446 VKESPFFRSL456 DWQMVFLQKY466 PPPLIPPRGT493 KGIKLLDSDQ 503 ELYRNFPLTI513 SERWQQEVAE523 TVFDTINAET533 DRLEARKKAK543 NKQLGHEEDY 553 ALGKDCIMHG563 YMSKMLTQWQ577 RRYFYLFPNR587 LEWRGEGEAP597 QSLLTMEEIQ 607 SVEETQIKER617 KCLLLKIRGG627 KQFILQCDSD637 PELVQWKKEL647 RDAYREAQQL 657 VQRVPKMKNK667 P
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .8DS or .8DS2 or .8DS3 or :38DS;style chemicals stick;color identity;select .A:197 or .A:198 or .A:199 or .A:200 or .A:203 or .A:204 or .A:205 or .A:218 or .A:220 or .A:221 or .A:222 or .A:239 or .A:255 or .A:271 or .A:272 or .A:273 or .A:274 or .A:322 or .A:324 or .A:334 or .A:335; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ILE197
3.071
GLY198
4.071
ARG199
3.482
GLY200
3.548
GLY203
3.368
GLU204
3.325
VAL205
3.647
ALA218
3.389
LYS220
2.584
CYS221
4.366
LEU222
3.829
|
|||||
| Ligand Name: 2-{5-[(3s,4r)-3-{[(2h-1,3-Benzodioxol-5-Yl)oxy]methyl}piperidin-4-Yl]-2-Fluorophenyl}-N-[2-(1h-Pyrazol-4-Yl)ethyl]acetamide | Ligand Info | |||||
| Structure Description | Human GRK2 in complex with Gbetagamma subunits and CCG222886 (14bd) | PDB:5UKL | ||||
| Method | X-ray diffraction | Resolution | 2.15 Å | Mutation | Yes | [9] |
| PDB Sequence |
KILLPEPSIR
40 SVMQKYLEDR50 GEVTFEKIFS60 QKLGYLLFRD70 FCLNHLEEAR80 PLVEFYEEIK 90 KYEKLETEEE100 RVARSREIFD110 SYIMKELLAC120 SHPFSKSATE130 HVQGHLGKKQ 140 VPPDLFQPYI150 EEICQNLRGD160 VFQKFIESDK170 FTRFCQWKNV180 ELNIHLTMND 190 FSVHRIIGRG200 GFGEVYGCRK210 ADTGKMYAMK220 CLDKKRIKMK230 QGETLALNER 240 IMLSLVSTGD250 CPFIVCMSYA260 FHTPDKLSFI270 LDLMNGGDLH280 YHLSQHGVFS 290 EADMRFYAAE300 IILGLEHMHN310 RFVVYRDLKP320 ANILLDEHGH330 VRISDLGLAC 340 DFSKKKPHAS350 VGTHGYMAPE360 VLQKGVAYDS370 SADWFSLGCM380 LFKLLRGHSP 390 FRQHKTKDKH400 EIDRMTLTMA410 VELPDSFSPE420 LRSLLEGLLQ430 RDVNRRLGCL 440 GRGAQEVKES450 PFFRSLDWQM460 VFLQKYPPPL470 IPPRGEVNAA480 DAFDIKLLDS 501 DQELYRNFPL511 TISERWQQEV521 AETVFDTINA531 ETDRLEARKK541 AKNKQLGHEE 551 DYALGKDCIM561 HGYMSKMGNP571 FLTQWQRRYF581 YLFPNRLEWR591 GEGEAPQSLL 601 TMEEIQSVEE611 TQIKERKCLL621 LKIRGGKQFI631 LQCDSDPELV641 QWKKELRDAY 651 REAQQLVQRV661 PKMKNKPRAP671
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .SIX or .SIX2 or .SIX3 or :3SIX;style chemicals stick;color identity;select .A:197 or .A:198 or .A:199 or .A:200 or .A:201 or .A:202 or .A:203 or .A:204 or .A:205 or .A:218 or .A:220 or .A:221 or .A:222 or .A:230 or .A:235 or .A:255 or .A:271 or .A:272 or .A:273 or .A:274 or .A:278 or .A:321 or .A:322 or .A:324 or .A:334 or .A:335 or .A:480 or .A:481 or .A:482; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ILE197
3.584
GLY198
3.731
ARG199
3.273
GLY200
3.338
GLY201
3.137
PHE202
2.970
GLY203
3.374
GLU204
3.981
VAL205
3.542
ALA218
3.424
LYS220
3.764
CYS221
4.891
LEU222
3.125
LYS230
4.806
LEU235
3.751
|
|||||
| Ligand Name: 5-[(3s,4r)-3-{[(2h-1,3-Benzodioxol-5-Yl)oxy]methyl}piperidin-4-Yl]-2-Fluoro-N-[(Pyridin-2-Yl)methyl]benzamide | Ligand Info | |||||
| Structure Description | Human GRK2 in complex with human G-beta-gamma subunits and CCG211998 (14ak) | PDB:5UKK | ||||
| Method | X-ray diffraction | Resolution | 2.60 Å | Mutation | Yes | [9] |
| PDB Sequence |
KKILLPEPSI
39 RSVMQKYLED49 RGEVTFEKIF59 SQKLGYLLFR69 DFCLNHLEEA79 RPLVEFYEEI 89 KKYEKLETEE99 ERVARSREIF109 DSYIMFSKSA128 TEHVQGHLGK138 KQVPPDLFQP 148 YIEEICQNLR158 GDVFQKFIES168 DKFTRFCQWK178 NVELNIHLTM188 NDFSVHRIIG 198 RGGFGEVYGC208 RKADTGKMYA218 MKCLDKKRIK228 MKQGETLALN238 ERIMLSLVST 248 GDCPFIVCMS258 YAFHTPDKLS268 FILDLMNGGD278 LHYHLSQHGV288 FSEADMRFYA 298 AEIILGLEHM308 HNRFVVYRDL318 KPANILLDEH328 GHVRISDLGL338 ACDFSKKKPH 348 ASVGTHGYMA358 PEVLQKGVAY368 DSSADWFSLG378 CMLFKLLRGH388 SPFRQHKTKD 398 KHEIDRMTLT408 MAVELPDSFS418 PELRSLLEGL428 LQRDVNRRLG438 CLGRGAQEVK 448 ESPFFRSLDW458 QMVFLQKYPP468 PLIPPRGEVN478 AADAFDSDQE504 LYRNFPLTIS 514 ERWQQEVAET524 VFDTINAETD534 RLEARKKAKN544 KQLGHEEDYA554 LGKDCIMHGY 564 MSKMGNPFLT574 QWQRRYFYLF584 PNRLEWRGEG594 EAPQSLLTME604 EIQSVEETQI 614 KERKCLLLKI624 RGGKQFILQC634 DSDPELVQWK644 KELRDAYREA654 QQLVQRVPKM 664 KNK
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .8DJ or .8DJ2 or .8DJ3 or :38DJ;style chemicals stick;color identity;select .A:197 or .A:198 or .A:199 or .A:200 or .A:201 or .A:202 or .A:203 or .A:204 or .A:205 or .A:218 or .A:220 or .A:222 or .A:232 or .A:235 or .A:236 or .A:239 or .A:255 or .A:271 or .A:272 or .A:273 or .A:274 or .A:278 or .A:321 or .A:322 or .A:324 or .A:334 or .A:335 or .A:480 or .A:481 or .A:482; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ILE197
3.346
GLY198
3.814
ARG199
3.430
GLY200
3.633
GLY201
3.587
PHE202
3.225
GLY203
3.261
GLU204
3.691
VAL205
3.644
ALA218
3.501
LYS220
4.160
LEU222
3.302
GLY232
4.645
LEU235
3.363
ALA236
3.407
|
|||||
| Ligand Name: (4~{s})-4-[4-Fluoranyl-3-(Isoquinolin-1-Ylmethylcarbamoyl)phenyl]-~{n}-(1~{h}-Indazol-5-Yl)-6-Methyl-2-Oxidanylidene-3,4-Dihydro-1~{h}-Pyrimidine-5-Carboxamide | Ligand Info | |||||
| Structure Description | Human GRK2 in complex with Gbetagamma subunits and CCG224062 | PDB:5HE1 | ||||
| Method | X-ray diffraction | Resolution | 3.15 Å | Mutation | Yes | [10] |
| PDB Sequence |
SKKILLPEPS
38 IRSVMQKYLE48 DRGEVTFEKI58 FSQKLGYLLF68 RDFCLNHLEE78 ARPLVEFYEE 88 IKKYEKLETE98 EERVARSREI108 FDSYIMKELL118 ACSHPFSKSA128 TEHVQGHLGK 138 KQVPPDLFQP148 YIEEICQNLR158 GDVFQKFIES168 DKFTRFCQWK178 NVELNIHLTM 188 NDFSVHRIIG198 RGGFGEVYGC208 RKADTGKMYA218 MKCLDKKRIK228 MKQGETLALN 238 ERIMLSLVST248 GDCPFIVCMS258 YAFHTPDKLS268 FILDLMNGGD278 LHYHLSQHGV 288 FSEADMRFYA298 AEIILGLEHM308 HNRFVVYRDL318 KPANILLDEH328 GHVRISDLGL 338 ACDFSKKKPH348 ASVGTHGYMA358 PEVLQKGVAY368 DSSADWFSLG378 CMLFKLLRGH 388 SPFRQHKTKD398 KHEIDRMTLT408 MAVELPDSFS418 PELRSLLEGL428 LQRDVNRRLG 438 CLGRGAQEVK448 ESPFFRSLDW458 QMVFLQKYPP468 PLIPPTKGIK497 LLDSDQELYR 507 NFPLTISERW517 QQEVAETVFD527 TINAETDRLE537 ARKKAKNKHE550 EDYALGKDCI 560 MHGYMSKMGN570 PFLTQWQRRY580 FYLFPNRLEW590 RGEGEAPQSL600 LTMEEIQSVE 610 ETQIKERKCL620 LLKIRGGKQF630 ILQCDSDPEL640 VQWKKELRDA650 YREAQQLVQR 660 VPKMKNKP
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .ZS2 or .ZS22 or .ZS23 or :3ZS2;style chemicals stick;color identity;select .A:197 or .A:198 or .A:199 or .A:200 or .A:201 or .A:202 or .A:203 or .A:204 or .A:205 or .A:218 or .A:220 or .A:222 or .A:232 or .A:235 or .A:236 or .A:239 or .A:255 or .A:271 or .A:272 or .A:273 or .A:274 or .A:275 or .A:321 or .A:322 or .A:324 or .A:334 or .A:335; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ILE197
3.961
GLY198
3.698
ARG199
3.139
GLY200
3.391
GLY201
4.043
PHE202
3.296
GLY203
3.294
GLU204
3.753
VAL205
3.856
ALA218
3.338
LYS220
4.223
LEU222
3.407
GLY232
4.096
LEU235
3.410
|
|||||
| Ligand Name: 5-{[(3s,4r)-4-(4-Fluorophenyl)piperidin-3-Yl]methoxy}-1h-Isoindol-1-One | Ligand Info | |||||
| Structure Description | Crystal structure of G protein-coupled receptor kinase 2 in complex with a a rationally designed paroxetine derivative | PDB:4MK0 | ||||
| Method | X-ray diffraction | Resolution | 2.40 Å | Mutation | No | [11] |
| PDB Sequence |
KKILLPEPSI
39 RSVMQKYLED49 RGEVTFEKIF59 SQKLGYLLFR69 DFCLNHLEEA79 RPLVEFYEEI 89 KKYEKLETEE99 ERVARSREIF109 DSYIMKELLA119 CSHPFSKSAT129 EHVQGHLGKK 139 QVPPDLFQPY149 IEEICQNLRG159 DVFQKFIESD169 KFTRFCQWKN179 VELNIHLTMN 189 DFSVHRIIGR199 GGFGEVYGCR209 KADTGKMYAM219 KCLDKKRIKM229 KQGETLALNE 239 RIMLSLVSTG249 DCPFIVCMSY259 AFHTPDKLSF269 ILDLMNGGDL279 HYHLSQHGVF 289 SEADMRFYAA299 EIILGLEHMH309 NRFVVYRDLK319 PANILLDEHG329 HVRISDLGLA 339 CDFSKKKPHA349 SVGTHGYMAP359 EVLQKGVAYD369 SSADWFSLGC379 MLFKLLRGHS 389 PFRQHKTKDK399 HEIDRMTLTM409 AVELPDSFSP419 ELRSLLEGLL429 QRDVNRRLGC 439 LGRGAQEVKE449 SPFFRSLDWQ459 MVFLQKYPPP469 LIPPRGEVNA479 ADAFTKGIKL 498 LDSDQELYRN508 FPLTISERWQ518 QEVAETVFDT528 INAETDRLEA538 RKKAKNKQLG 548 HEEDYALGKD558 CIMHGYMSKM568 GNPFLTQWQR578 RYFYLFPNRL588 EWRGEGEAPQ 598 SLLTMEEIQS608 VEETQIKERK618 CLLLKIRGGK628 QFILQCDSDP638 ELVQWKKELR 648 DAYREAQQLV658 QRVPKMKNKP668 A
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .29X or .29X2 or .29X3 or :329X;style chemicals stick;color identity;select .A:197 or .A:198 or .A:199 or .A:200 or .A:202 or .A:203 or .A:204 or .A:205 or .A:218 or .A:220 or .A:222 or .A:255 or .A:271 or .A:272 or .A:273 or .A:274 or .A:275 or .A:278 or .A:321 or .A:322 or .A:324 or .A:334 or .A:335 or .A:480 or .A:481 or .A:482; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ILE197
3.309
GLY198
3.954
ARG199
3.565
GLY200
3.194
PHE202
4.824
GLY203
3.236
GLU204
3.650
VAL205
3.645
ALA218
3.194
LYS220
3.662
LEU222
3.457
VAL255
3.631
LEU271
4.307
|
|||||
| Ligand Name: 3-benzyl-6-(1H-pyrazol-4-yl)quinazolin-4(3H)-one | Ligand Info | |||||
| Structure Description | Structure of a hit for G Protein Coupled Receptor Kinase 2 (GRK2) Inhibitor for the Potential Treatment of Heart Failure | PDB:7K7L | ||||
| Method | X-ray diffraction | Resolution | 2.54 Å | Mutation | No | [12] |
| PDB Sequence |
KKILLPEPSI
39 RSVMQKYLED49 RGEVTFEKIF59 SQKLGYLLFR69 DFCLNHLEEA79 RPLVEFYEEI 89 KKYEKLETEE99 ERVARSREIF109 DSYIMKELLA119 CSHPFSKSAT129 EHVQGHLGKK 139 QVPPDLFQPY149 IEEICQNLRG159 DVFQKFIESD169 KFTRFCQWKN179 VELNIHLTMN 189 DFSVHRIIGR199 GGFGEVYGCR209 KADTGKMYAM219 KCLDKKRIKM229 KQGETLALNE 239 RIMLSLVSTG249 DCPFIVCMSY259 AFHTPDKLSF269 ILDLMNGGDL279 HYHLSQHGVF 289 SEADMRFYAA299 EIILGLEHMH309 NRFVVYRDLK319 PANILLDEHG329 HVRISDLGLA 339 CDFSKKKPHA349 SVGTHGYMAP359 EVLQKGVAYD369 SSADWFSLGC379 MLFKLLRGHS 389 PFRQHKTKDK399 HEIDRMTLTM409 AVELPDSFSP419 ELRSLLEGLL429 QRDVNRRLGC 439 LGRGAQEVKE449 SPFFRSLDWQ459 MVFLQKYPPP469 LIPPRGEVKG495 IKLLDSDQEL 505 YRNFPLTISE515 RWQQEVAETV525 FDTINAETDR535 LEARKKAKNK545 QLGHEEDYAL 555 GKDCIMHGYM565 SKMWQRRYFY582 LFPNRLEWRG592 EGEAPQSLLT602 MEEIQSVEET 612 QIKERKCLLL622 KIRGGKQFIL632 QCDSDPELVQ642 WKKELRDAYR652 EAQQLVQRVP 662 KMKNKP
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .W4D or .W4D2 or .W4D3 or :3W4D;style chemicals stick;color identity;select .A:197 or .A:198 or .A:199 or .A:200 or .A:201 or .A:202 or .A:203 or .A:204 or .A:205 or .A:218 or .A:220 or .A:222 or .A:239 or .A:255 or .A:271 or .A:272 or .A:273 or .A:274 or .A:275 or .A:324 or .A:334 or .A:335; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ILE197
2.691
GLY198
3.168
ARG199
3.048
GLY200
3.362
GLY201
4.219
PHE202
3.318
GLY203
2.621
GLU204
3.648
VAL205
3.590
ALA218
3.371
LYS220
3.406
|
|||||
| Ligand Name: 3-benzyl-7-(1H-pyrazol-4-yl)quinazolin-4(3H)-one | Ligand Info | |||||
| Structure Description | Structure of a hit for G Protein Coupled Receptor Kinase 2 (GRK2) Inhibitor for the Potential Treatment of Heart Failure | PDB:7K7Z | ||||
| Method | X-ray diffraction | Resolution | 2.61 Å | Mutation | No | [12] |
| PDB Sequence |
KKILLPEPSI
39 RSVMQKYLED49 RGEVTFEKIF59 SQKLGYLLFR69 DFCLNHLEEA79 RPLVEFYEEI 89 KKYEKLETEE99 ERVARSREIF109 DSYIMKELLA119 CSHPFSKSAT129 EHVQGHLGKK 139 QVPPDLFQPY149 IEEICQNLRG159 DVFQKFIESD169 KFTRFCQWKN179 VELNIHLTMN 189 DFSVHRIIGR199 GGFGEVYGCR209 KADTGKMYAM219 KCLDKKRIKM229 KQGETLALNE 239 RIMLSLVSTG249 DCPFIVCMSY259 AFHTPDKLSF269 ILDLMNGGDL279 HYHLSQHGVF 289 SEADMRFYAA299 EIILGLEHMH309 NRFVVYRDLK319 PANILLDEHG329 HVRISDLGLA 339 CDFSKKKPHA349 SVGTHGYMAP359 EVLQKGVAYD369 SSADWFSLGC379 MLFKLLRGHS 389 PFRQHKTKDK399 HEIDRMTLTM409 AVELPDSFSP419 ELRSLLEGLL429 QRDVNRRLGC 439 LGRGAQEVKE449 SPFFRSLDWQ459 MVFLQKYPPP469 LIPPRGEVNA479 KGIKLLDSDQ 503 ELYRNFPLTI513 SERWQQEVAE523 TVFDTINAET533 DRLEARKKAK543 NKQLGHEEDY 553 ALGKDCIMHG563 YMSKMGNPFL573 TQWQRRYFYL583 FPNRLEWRGE593 GEAPQSLLTM 603 EEIQSVEETQ613 IKERKCLLLK623 IRGGKQFILQ633 CDSDPELVQW643 KKELRDAYRE 653 AQQLVQRVPK663 MKNKP
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .W4G or .W4G2 or .W4G3 or :3W4G;style chemicals stick;color identity;select .A:197 or .A:198 or .A:199 or .A:200 or .A:201 or .A:202 or .A:203 or .A:204 or .A:205 or .A:218 or .A:220 or .A:222 or .A:255 or .A:271 or .A:272 or .A:273 or .A:274 or .A:275 or .A:322 or .A:324 or .A:334 or .A:335; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ILE197
2.725
GLY198
2.714
ARG199
2.602
GLY200
2.627
GLY201
3.753
PHE202
3.012
GLY203
2.281
GLU204
4.441
VAL205
3.247
ALA218
3.504
LYS220
4.092
|
|||||
| Ligand Name: N-Benzyl-3-({[5-(Pyridin-4-Yl)-4h-1,2,4-Triazol-3-Yl]methyl}amino)benzamide | Ligand Info | |||||
| Structure Description | Design, Synthesis, and Evaluation of the First Selective and Potent G-protein-Coupled Receptor Kinase 2 (GRK2) Inhibitor for the Potential Treatment of Heart Failure | PDB:5UVC | ||||
| Method | X-ray diffraction | Resolution | 2.65 Å | Mutation | No | [3] |
| PDB Sequence |
KKILLPEPSI
39 RSVMQKYLED49 RGEVTFEKIF59 SQKLGYLLFR69 DFCLNHLEEA79 RPLVEFYEEI 89 KKYEKLEVAR104 SREIFDSYIM114 KELLAPPDLF146 QPYIEEICQN156 LRGDVFQKFI 166 ESDKFTRFCQ176 WKNVELNIHL186 TMNDFSVHRI196 IGRGGFGEVY206 GCRKADTGKM 216 YAMKCLDKKR226 IKMKQGETLA236 LNERIMLSLV246 STGDCPFIVC256 MSYAFHTPDK 266 LSFILDLMNG276 GDLHYHLSQH286 GVFSEADMRF296 YAAEIILGLE306 HMHNRFVVYR 316 DLKPANILLD326 EHGHVRISDL336 GLACDFSKKK346 PHASVGTHGY356 MAPEVLQKGV 366 AYDSSADWFS376 LGCMLFKLLR386 GHSPFRQHKT396 KDKHEIDRMT406 LTMAVELPDS 416 FSPELRSLLE426 GLLQRDVNRR436 LGCLGRGAQE446 VKESPFFRSL456 DWQMVFLQKY 466 PPPLIPPRGL499 DSDQELYRNF509 PLTISERWQQ519 EVAETVFDTI529 NAETDRL |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .8PV or .8PV2 or .8PV3 or :38PV;style chemicals stick;color identity;select .A:197 or .A:198 or .A:199 or .A:200 or .A:201 or .A:202 or .A:203 or .A:204 or .A:205 or .A:218 or .A:220 or .A:222 or .A:255 or .A:271 or .A:272 or .A:273 or .A:274 or .A:324 or .A:334 or .A:335 or .A:338; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ILE197
3.578
GLY198
4.534
ARG199
3.765
GLY200
3.665
GLY201
3.919
PHE202
3.322
GLY203
3.705
GLU204
4.266
VAL205
3.603
ALA218
3.395
LYS220
3.586
|
|||||
| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | Paroxetine is a direct inhibitor of g protein-coupled receptor kinase 2 and increases myocardial contractility. ACS Chem Biol. 2012 Nov 16;7(11):1830-9. | ||||
| REF 2 | Structure of human G protein-coupled receptor kinase 2 in complex with the kinase inhibitor balanol. J Med Chem. 2010 Feb 25;53(4):1867-70. | ||||
| REF 3 | Design, Synthesis, and Evaluation of the Highly Selective and Potent G-Protein-Coupled Receptor Kinase 2 (GRK2) Inhibitor for the Potential Treatment of Heart Failure. J Med Chem. 2017 Aug 24;60(16):6942-6990. | ||||
| REF 4 | Structural Determinants Influencing the Potency and Selectivity of Indazole-Paroxetine Hybrid G Protein-Coupled Receptor Kinase 2 Inhibitors. Mol Pharmacol. 2017 Dec;92(6):707-717. | ||||
| REF 5 | A New Paroxetine-Based GRK2 Inhibitor Reduces Internalization of the u-Opioid Receptor. Mol Pharmacol. 2020 Jun;97(6):392-401. | ||||
| REF 6 | Identification and structure-function analysis of subfamily selective G protein-coupled receptor kinase inhibitors. ACS Chem Biol. 2015 Jan 16;10(1):310-9. | ||||
| REF 7 | Utilizing a structure-based docking approach to develop potent G protein-coupled receptor kinase (GRK) 2 and 5 inhibitors. Bioorg Med Chem Lett. 2018 May 15;28(9):1507-1515. | ||||
| REF 8 | Synthesis of thieno[2,3-c]pyridine derived GRK2 inhibitors. doi:10.1007/s00706-021-02889-2. | ||||
| REF 9 | Structure-Based Design of Highly Selective and Potent G Protein-Coupled Receptor Kinase 2 Inhibitors Based on Paroxetine. J Med Chem. 2017 Apr 13;60(7):3052-3069. | ||||
| REF 10 | Structure-Based Design, Synthesis, and Biological Evaluation of Highly Selective and Potent G Protein-Coupled Receptor Kinase 2 Inhibitors. J Med Chem. 2016 Apr 28;59(8):3793-807. | ||||
| REF 11 | Structural and functional analysis of g protein-coupled receptor kinase inhibition by paroxetine and a rationally designed analog. Mol Pharmacol. 2014 Feb;85(2):237-48. | ||||
| REF 12 | Hit-to-lead optimization and discovery of a potent, and orally bioavailable G protein coupled receptor kinase 2 (GRK2) inhibitor. Bioorg Med Chem Lett. 2020 Dec 1;30(23):127602. | ||||
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