Structure of PDB 4ap7 Chain A Binding Site BS01

Receptor Information
>4ap7 Chain A (length=289) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
HIDLSALNPELVQAVQHVVIGPSSLIVHFNEVIGRGHFGCVYHGTLLKKI
HCAVKSLNRITDIGEVSQFLTEGIIMKDFSHPNVLSLLGICLRSEGSPLV
VLPYMKHGDLRNFIRNETHNPTVKDLIGFGLQVAKGMKYLASKKFVHRDL
AARNCMLDEKFTVKVADFGLARDMYDKEYYSVHNKTGAKLPVKWMALESL
QTQKFTTKSDVWSFGVLLWELMTRGAPPYPDVNTFDITVYLLQGRRLLQP
EYCPDPLYEVMLKCWHPKAEMRPSFSELVSRISAIFSTF
Ligand information
Ligand IDF47
InChIInChI=1S/C17H12FN5O/c18-13-5-3-12(4-6-13)15-10-19-17-21-20-16(23(17)22-15)9-11-1-7-14(24)8-2-11/h1-8,10,24H,9H2
InChIKeyNBRHZLRAQNRJSZ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.9.2c1cc(ccc1Cc2nnc3n2nc(cn3)c4ccc(cc4)F)O
ACDLabs 12.01Fc4ccc(c1nn2c(nnc2nc1)Cc3ccc(O)cc3)cc4
CACTVS 3.385Oc1ccc(Cc2nnc3ncc(nn23)c4ccc(F)cc4)cc1
FormulaC17 H12 F N5 O
Name4-[[6-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl]methyl]phenol
ChEMBLCHEMBL2170957
DrugBank
ZINCZINC000006745205
PDB chain4ap7 Chain A Residue 2345 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4ap7 Discovery of a Novel Class of Exquisitely Selective Mesenchymal-Epithelial Transition Factor (C-met) Protein Kinase Inhibitors and Identification of the Clinical Candidate 2-(4-(1-(Quinolin-6-Ylmethyl)-1H-[1,2, 3]Triazolo[4,5-B]Pyrazin-6-Yl)-1H-Pyrazol-1-Yl)Ethanol (Pf-04217903) for the Treatment of Cancer.
Resolution1.8 Å
Binding residue
(original residue number in PDB)		A1108 M1160 D1164 R1208 M1211 A1221 D1222 Y1230 F1344
Binding residue
(residue number reindexed from 1)		A53 M105 D109 R153 M156 A166 D167 Y175 F289
Annotation score1
Binding affinityMOAD: Ki=0.011uM
PDBbind-CN: -logKd/Ki=7.96,Ki=0.011uM
BindingDB: Ki=11nM,IC50=7nM
Enzymatic activity
Catalytic site (original residue number in PDB) D1204 A1206 R1208 N1209 D1222 A1243
Catalytic site (residue number reindexed from 1) D149 A151 R153 N154 D167 A188
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:4ap7, PDBe:4ap7, PDBj:4ap7
PDBsum4ap7
PubMed22924734
UniProtP08581|MET_HUMAN Hepatocyte growth factor receptor (Gene Name=MET)

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