Structure of PDB 4gg5 Chain A Binding Site BS01

Receptor Information
>4gg5 Chain A (length=274) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QAVQHVVIGPSSLIVHFNEVIGRGHFGCVYHGTLLDNDGKKIHCAVKSLN
RITDIQFLTEGIIMKDFSHPNVLSLLGICLRSPLVVLPYMKHGDLRNFIR
NETHNPTVKDLIGFGLQVAKGMKYLASKKFVHRDLAARNCMLDEKFTVKV
ADFGLARDMYDKEYYSVHNKTGAKLPVKWMALESLQTQKFTTKSDVWSFG
VLLWELMTRGAPPYPDVNTFDITVYLLQGRRLLQPEYCPDPLYEVMLKCW
HPKAEMRPSFSELVSRISAIFSTF
Ligand information
Ligand ID0J3
InChIInChI=1S/C22H22F3N5O2/c1-28-5-7-29(8-6-28)18-12-19-20(10-16(22(23,24)25)11-21(19)27-14-18)26-13-15-3-2-4-17(9-15)30(31)32/h2-4,9-12,14,26H,5-8,13H2,1H3
InChIKeyJIYPGFPFAVEPFX-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6CN1CCN(CC1)c2cc3c(cc(cc3NCc4cccc(c4)[N+](=O)[O-])C(F)(F)F)nc2
CACTVS 3.370CN1CCN(CC1)c2cnc3cc(cc(NCc4cccc(c4)[N+]([O-])=O)c3c2)C(F)(F)F
ACDLabs 12.01[O-][N+](=O)c1cccc(c1)CNc3c2cc(cnc2cc(c3)C(F)(F)F)N4CCN(C)CC4
FormulaC22 H22 F3 N5 O2
Name3-(4-methylpiperazin-1-yl)-N-(3-nitrobenzyl)-7-(trifluoromethyl)quinolin-5-amine
ChEMBLCHEMBL1766528
DrugBank
ZINCZINC000071329080
PDB chain4gg5 Chain A Residue 1401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4gg5 Multisubstituted quinoxalines and pyrido[2,3-d]pyrimidines: Synthesis and SAR study as tyrosine kinase c-Met inhibitors.
Resolution2.423 Å
Binding residue
(original residue number in PDB)		I1084 L1157 Y1159 M1160 R1208 N1209 M1211 A1221 D1222 Y1230
Binding residue
(residue number reindexed from 1)		I21 L87 Y89 M90 R138 N139 M141 A151 D152 Y160
Annotation score1
Binding affinityMOAD: ic50=0.93nM
PDBbind-CN: -logKd/Ki=9.03,IC50=0.93nM
BindingDB: IC50=0.930000nM
Enzymatic activity
Catalytic site (original residue number in PDB) D1204 A1206 R1208 N1209 D1222 A1243
Catalytic site (residue number reindexed from 1) D134 A136 R138 N139 D152 A173
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
View graph for
Biological Process
External links
PDB RCSB:4gg5, PDBe:4gg5, PDBj:4gg5
PDBsum4gg5
PubMed22985853
UniProtP08581|MET_HUMAN Hepatocyte growth factor receptor (Gene Name=MET)

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