Structure of PDB 3rhk Chain A Binding Site BS01

Receptor Information
>3rhk Chain A (length=298) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NTVHIDLSALNPELVQAVQHVVIGPSSLIVHFNEVIGRGHFGCVYHGTLL
DNDGKKIHCAVKSLNRITDIGEVSQFLTEGIIMKDFSHPNVLSLLGICLR
SEGSPLVVLPYMKHGDLRNFIRNETHNPTVKDLIGFGLQVAKGMKYLASK
KFVHRDLAARNCMLDEKFTVKVADFGLARDMYDKEYYSVHNKTGAKLPVK
WMALESLQTQKFTTKSDVWSFGVLLWELMTRGAPPYPDVNTFDITVYLLQ
GRRLLQPEYCPDPLYEVMLKCWHPKAEMRPSFSELVSRISAIFSTFIG
Ligand information
Ligand IDM97
InChIInChI=1S/C23H15N3O2/c27-22-19(16-11-24-18-9-2-1-7-14(16)18)20(23(28)25-22)17-12-26-10-4-6-13-5-3-8-15(17)21(13)26/h1-12,19-20,24H/p+1/t19-,20-/m0/s1
InChIKeyDVSVKPFSHABFPS-PMACEKPBSA-O
SMILES
SoftwareSMILES
CACTVS 3.370O=C1NC(=O)[C@H]([C@@H]1c2c[nH]c3ccccc23)C4=C[n+]5cccc6cccc4c56
OpenEye OEToolkits 1.7.0c1ccc2c(c1)c(c[nH]2)[C@H]3[C@@H](C(=O)NC3=O)C4=C[n+]5cccc6c5c4ccc6
CACTVS 3.370O=C1NC(=O)[CH]([CH]1c2c[nH]c3ccccc23)C4=C[n+]5cccc6cccc4c56
OpenEye OEToolkits 1.7.0c1ccc2c(c1)c(c[nH]2)C3C(C(=O)NC3=O)C4=C[n+]5cccc6c5c4ccc6
ACDLabs 12.01O=C6NC(=O)C(C=3c1c2c(ccc1)ccc[n+]2C=3)C6c4cnc5ccccc45
FormulaC23 H16 N3 O2
Name1-[(3R,4R)-4-(1H-indol-3-yl)-2,5-dioxopyrrolidin-3-yl]pyrrolo[3,2,1-ij]quinolinium
ChEMBL
DrugBank
ZINCZINC000066157033
PDB chain3rhk Chain A Residue 1 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3rhk Discovery of a novel mode of protein kinase inhibition characterized by the mechanism of inhibition of human mesenchymal-epithelial transition factor (c-Met) protein autophosphorylation by ARQ 197.
Resolution1.94 Å
Binding residue
(original residue number in PDB)		I1084 G1085 F1089 V1092 A1108 K1110 Y1159 M1160 G1163 M1211 F1223
Binding residue
(residue number reindexed from 1)		I36 G37 F41 V44 A60 K62 Y111 M112 G115 M163 F175
Annotation score1
Binding affinityMOAD: ic50=520nM
PDBbind-CN: -logKd/Ki=6.26,IC50=548nM
Enzymatic activity
Catalytic site (original residue number in PDB) D1204 A1206 R1208 N1209 D1222 A1243
Catalytic site (residue number reindexed from 1) D156 A158 R160 N161 D174 A195
Enzyme Commision number 2.7.10.1: receptor protein-tyrosine kinase.
Gene Ontology
Molecular Function
GO:0004672 protein kinase activity
GO:0004713 protein tyrosine kinase activity
GO:0005524 ATP binding
Biological Process
GO:0006468 protein phosphorylation

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Molecular Function
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Biological Process
External links
PDB RCSB:3rhk, PDBe:3rhk, PDBj:3rhk
PDBsum3rhk
PubMed21454604
UniProtP08581|MET_HUMAN Hepatocyte growth factor receptor (Gene Name=MET)

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