Target Binding Site Detail
| 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 | |||||
| Ligand General Information | Top | ||||
|---|---|---|---|---|---|
| Ligand Name | Balanol | Ligand Info | |||
| Canonical SMILES | C1CC(C(CNC1)NC(=O)C2=CC=C(C=C2)O)OC(=O)C3=CC(=C(C(=C3)O)C(=O)C4=C(C=CC=C4O)C(=O)O)O | ||||
| InChI | 1S/C28H26N2O10/c31-16-8-6-14(7-9-16)26(36)30-18-13-29-10-2-5-22(18)40-28(39)15-11-20(33)24(21(34)12-15)25(35)23-17(27(37)38)3-1-4-19(23)32/h1,3-4,6-9,11-12,18,22,29,31-34H,2,5,10,13H2,(H,30,36)(H,37,38)/t18-,22-/m1/s1 | ||||
| InChIKey | XYUFCXJZFZPEJD-XMSQKQJNSA-N | ||||
| PubChem Compound ID | 5287736 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 3KRW Human GRK2 in complex with Gbetgamma subunits and balanol (soak) | ||||||
| Method | X-ray diffraction | Resolution | 2.90 Å | Mutation | No | [1] |
| 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
|
|||||
|
|
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
|
|||||
| PDB ID: 3KRX Human GRK2 in complex with Gbetgamma subunits and balanol (co-crystal) | ||||||
| Method | X-ray diffraction | Resolution | 3.10 Å | Mutation | No | [1] |
| 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
|
|||||
|
|
ILE197
3.626
GLY198
3.079
ARG199
3.047
GLY200
3.705
GLY201
2.738
PHE202
3.149
GLY203
2.940
GLU204
3.912
VAL205
3.235
ALA218
3.086
LYS220
2.858
CYS221
4.958
LEU222
3.833
LEU235
4.210
|
|||||
| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | 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. | ||||
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