Structure of PDB 3q6w Chain A Binding Site BS01

Receptor Information
>3q6w Chain A (length=299) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TVHIDLSALNPELVQAVQHVVIGPSSLIVHFNEVIGRGHFGCVYHGTLLD
NDGKKIHCAVKSLNRITDIGEVSQFLTEGIIMKDFSHPNVLSLLGICLRS
EGSPLVVLPYMKHGDLRNFIRNETHNPTVKDLIGFGLQVAKGMKYLASKK
FVHRDLAARNCMLDEKFTVKVADFGLARDMYDKEYYSVHNKLPVKWMALE
SLQTQKFTTKSDVWSFGVLLWELMTRGAPPYPDVNTFDITVYLLQGRRLL
QPEYCPDPLYEVMLKCWHPKAEMRPSFSELVSRISAIFSTFIGEHHHHH
Ligand information
Ligand IDQ6W
InChIInChI=1S/C31H30N6O2/c38-30(35-19-25-3-1-2-12-33-25)9-5-21-4-6-22-7-8-29-28(31(39)27(22)15-21)16-23(17-34-29)24-18-36-37(20-24)26-10-13-32-14-11-26/h1-4,6-8,12,15-18,20,26,32H,5,9-11,13-14,19H2,(H,35,38)
InChIKeyPCKOOTOQVCFRHS-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.370O=C(CCc1ccc2C=Cc3ncc(cc3C(=O)c2c1)c4cnn(c4)C5CCNCC5)NCc6ccccn6
ACDLabs 12.01O=C(NCc1ncccc1)CCc5cc6C(=O)c4cc(c2cn(nc2)C3CCNCC3)cnc4C=Cc6cc5
OpenEye OEToolkits 1.7.0c1ccnc(c1)CNC(=O)CCc2ccc3c(c2)C(=O)c4cc(cnc4C=C3)c5cnn(c5)C6CCNCC6
FormulaC31 H30 N6 O2
Name3-{5-oxo-3-[1-(piperidin-4-yl)-1H-pyrazol-4-yl]-5H-benzo[4,5]cyclohepta[1,2-b]pyridin-7-yl}-N-(pyridin-2-ylmethyl)propanamide
ChEMBLCHEMBL1615181
DrugBank
ZINCZINC000064744230
PDB chain3q6w 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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PDB3q6w Structural basis for selective small molecule kinase inhibition of activated c-Met.
Resolution1.75 Å
Binding residue
(original residue number in PDB)		I1084 G1085 R1086 V1092 A1108 Y1159 M1160 K1161 G1163 D1164 R1208 M1211
Binding residue
(residue number reindexed from 1)		I35 G36 R37 V43 A59 Y110 M111 K112 G114 D115 R159 M162
Annotation score1
Binding affinityMOAD: Kd=27nM
PDBbind-CN: -logKd/Ki=7.57,Kd=27nM
BindingDB: IC50=85nM
Enzymatic activity
Catalytic site (original residue number in PDB) D1204 A1206 R1208 N1209 D1222
Catalytic site (residue number reindexed from 1) D155 A157 R159 N160 D173
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

View graph for
Molecular Function
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Biological Process
External links
PDB RCSB:3q6w, PDBe:3q6w, PDBj:3q6w
PDBsum3q6w
PubMed21247903
UniProtP08581|MET_HUMAN Hepatocyte growth factor receptor (Gene Name=MET)

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