Structure of PDB 4gg7 Chain A Binding Site BS01

Receptor Information
>4gg7 Chain A (length=278) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QAVQHVVIGPSSLIVHFNEVIGRGHFGCVYHGTLLDNDGKKIHCAVKSLN
RIGEVSQFLTEGIIMKDFSHPNVLSLLGICLRSEGSPLVVLPYMKHGDLR
NFIRNETHNPTVKDLIGFGLQVAKGMKYLASKKFVHRDLAARNCMLDEKF
TVKVADFGLARDMYDKEYYSVHNKTGAKLPVKWMALESLQTQKFTTKSDV
WSFGVLLWELMTRGAPPYPDVNTFDITVYLLQGRRLLQPEYCPDPLYEVM
LKCWHPKAEMRPSFSELVSRISAIFSTF
Ligand information
Ligand ID0J8
InChIInChI=1S/C23H21F3N8O2/c24-23(25,26)22-31-20(28-10-14-2-1-3-18(8-14)34(35)36)19-9-15(11-29-21(19)32-22)16-12-30-33(13-16)17-4-6-27-7-5-17/h1-3,8-9,11-13,17,27H,4-7,10H2,(H,28,29,31,32)
InChIKeyOIYLUARXJZNDPY-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01[O-][N+](=O)c1cccc(c1)CNc4nc(nc5ncc(c2cn(nc2)C3CCNCC3)cc45)C(F)(F)F
OpenEye OEToolkits 1.7.6c1cc(cc(c1)[N+](=O)[O-])CNc2c3cc(cnc3nc(n2)C(F)(F)F)c4cnn(c4)C5CCNCC5
CACTVS 3.370[O-][N+](=O)c1cccc(CNc2nc(nc3ncc(cc23)c4cnn(c4)C5CCNCC5)C(F)(F)F)c1
FormulaC23 H21 F3 N8 O2
NameN-(3-nitrobenzyl)-6-[1-(piperidin-4-yl)-1H-pyrazol-4-yl]-2-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-amine
ChEMBLCHEMBL2148143
DrugBank
ZINCZINC000095562026
PDB chain4gg7 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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PDB4gg7 Multisubstituted quinoxalines and pyrido[2,3-d]pyrimidines: Synthesis and SAR study as tyrosine kinase c-Met inhibitors.
Resolution2.27 Å
Binding residue
(original residue number in PDB)		I1084 L1157 M1160 K1161 G1163 R1208 M1211 A1221 D1222 Y1230
Binding residue
(residue number reindexed from 1)		I21 L91 M94 K95 G97 R142 M145 A155 D156 Y164
Annotation score1
Binding affinityMOAD: ic50=6.5nM
PDBbind-CN: -logKd/Ki=8.20,Ki=6.3nM
BindingDB: IC50=6.5nM
Enzymatic activity
Catalytic site (original residue number in PDB) D1204 A1206 R1208 N1209 D1222 A1243
Catalytic site (residue number reindexed from 1) D138 A140 R142 N143 D156 A177
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:4gg7, PDBe:4gg7, PDBj:4gg7
PDBsum4gg7
PubMed22985853
UniProtP08581|MET_HUMAN Hepatocyte growth factor receptor (Gene Name=MET)

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