Structure of PDB 5eyc Chain A Binding Site BS01

Receptor Information
>5eyc Chain A (length=288) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
IDLSALNPELVQAVQHVVIGPSSLIVHFNEVIGRGHFGCVYHGTLLKIHC
AVKSLNRITDIGEVSQFLTEGIIMKDFSHPNVLSLLGICLRSEGSPLVVL
PYMKHGDLRNFIRNETHNPTVKDLIGFGLQVAKGMKYLASKKFVHRDLAA
RNCMLDEKFTVKVADFGLARDMYDKEYYSVHNKTGAKLPVKWMALESLQT
QKFTTKSDVWSFGVLLWELMTRGAPPYPDVNTFDITVYLLQGRRLLQPEY
CPDPLYEVMLKCWHPKAEMRPSFSELVSRISAIFSTFI
Ligand information
Ligand ID5SZ
InChIInChI=1S/C20H15FN6O2/c1-11-8-17(29-25-11)13-9-15(21)19-24-23-18(27(19)10-13)12(2)26-7-5-16-14(20(26)28)4-3-6-22-16/h3-10,12H,1-2H3/t12-/m1/s1
InChIKeyMUXVJMKIENAXGE-GFCCVEGCSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.4Cc1cc(on1)c2cc(c3nnc(n3c2)C(C)N4C=Cc5c(cccn5)C4=O)F
OpenEye OEToolkits 2.0.4Cc1cc(on1)c2cc(c3nnc(n3c2)[C@@H](C)N4C=Cc5c(cccn5)C4=O)F
CACTVS 3.385C[CH](N1C=Cc2ncccc2C1=O)c3nnc4n3cc(cc4F)c5onc(C)c5
CACTVS 3.385C[C@@H](N1C=Cc2ncccc2C1=O)c3nnc4n3cc(cc4F)c5onc(C)c5
FormulaC20 H15 F N6 O2
Name6-[(1~{R})-1-[8-fluoranyl-6-(3-methyl-1,2-oxazol-5-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]ethyl]-1,6-naphthyridin-5-one
ChEMBLCHEMBL3786495
DrugBank
ZINCZINC000139906557
PDB chain5eyc 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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PDB5eyc Discovery of (R)-6-(1-(8-Fluoro-6-(1-methyl-1H-pyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl)-3-(2-methoxyethoxy)-1,6-naphthyridin-5(6H)-one (AMG 337), a Potent and Selective Inhibitor of MET with High Unbound Target Coverage and Robust In Vivo Antitumor Activity.
Resolution1.8 Å
Binding residue
(original residue number in PDB)		I1084 V1092 A1108 Y1159 M1160 D1164 R1208 N1209 M1211 A1221 D1222 Y1230
Binding residue
(residue number reindexed from 1)		I32 V40 A51 Y102 M103 D107 R151 N152 M154 A164 D165 Y173
Annotation score1
Binding affinityMOAD: ic50=3nM
PDBbind-CN: -logKd/Ki=8.52,IC50=3nM
BindingDB: IC50=3nM
Enzymatic activity
Catalytic site (original residue number in PDB) D1204 A1206 R1208 N1209 D1222 A1243
Catalytic site (residue number reindexed from 1) D147 A149 R151 N152 D165 A186
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:5eyc, PDBe:5eyc, PDBj:5eyc
PDBsum5eyc
PubMed26812066
UniProtP08581|MET_HUMAN Hepatocyte growth factor receptor (Gene Name=MET)

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