Structure of PDB 4xmo Chain A Binding Site BS01

Receptor Information
>4xmo 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]
VHIDLSALNPELVQAVQHVVIGPSSLIVHFNEVIGRGHFGCVYHGTLKIH
CAVKSLNRITDIGEVSQFLTEGIIMKDFSHPNVLSLLGICLRSEGSPLVV
LPYMKHGDLRNFIRNETHNPTVKDLIGFGLQVAKGMKYLASKKFVHRDLA
ARNCMLDEKFTVKVADFGLARDMYDKEYYSVHNKTGAKLPVKWMALESLQ
TQKFTTKSDVWSFGVLLWELMTRGAPPYPDVNTFDITVYLLQGRRLLQPE
YCPDPLYEVMLKCWHPKAEMRPSFSELVSRISAIFSTFI
Ligand information
Ligand ID46G
InChIInChI=1S/C22H17F2N5O2/c1-12-6-19(31-28-12)14-9-17(23)20-26-27-21(29(20)11-14)22(2,24)15-4-5-18-13(7-15)8-16(30-3)10-25-18/h4-11H,1-3H3/t22-/m1/s1
InChIKeyWIXYFSZDBHGKBE-JOCHJYFZSA-N
SMILES
SoftwareSMILES
CACTVS 3.385COc1cnc2ccc(cc2c1)[C@@](C)(F)c3nnc4n3cc(cc4F)c5onc(C)c5
ACDLabs 12.01Fc4cc(cn1c4nnc1C(F)(c3cc2cc(OC)cnc2cc3)C)c5onc(c5)C
OpenEye OEToolkits 1.9.2Cc1cc(on1)c2cc(c3nnc(n3c2)[C@@](C)(c4ccc5c(c4)cc(cn5)OC)F)F
CACTVS 3.385COc1cnc2ccc(cc2c1)[C](C)(F)c3nnc4n3cc(cc4F)c5onc(C)c5
OpenEye OEToolkits 1.9.2Cc1cc(on1)c2cc(c3nnc(n3c2)C(C)(c4ccc5c(c4)cc(cn5)OC)F)F
FormulaC22 H17 F2 N5 O2
Name6-{(1R)-1-fluoro-1-[8-fluoro-6-(3-methyl-1,2-oxazol-5-yl)[1,2,4]triazolo[4,3-a]pyridin-3-yl]ethyl}-3-methoxyquinoline
ChEMBLCHEMBL3414918
DrugBank
ZINCZINC000150078522
PDB chain4xmo 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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PDB4xmo Discovery of Potent and Selective 8-Fluorotriazolopyridine c-Met Inhibitors.
Resolution1.75 Å
Binding residue
(original residue number in PDB)		I1084 A1108 Y1159 M1160 D1164 R1208 N1209 M1211 A1221 D1222 Y1230
Binding residue
(residue number reindexed from 1)		I34 A52 Y103 M104 D108 R152 N153 M155 A165 D166 Y174
Annotation score1
Binding affinityMOAD: ic50=2nM
PDBbind-CN: -logKd/Ki=8.70,IC50=2nM
BindingDB: IC50=3.0nM
Enzymatic activity
Catalytic site (original residue number in PDB) D1204 A1206 R1208 N1209 D1222 A1243
Catalytic site (residue number reindexed from 1) D148 A150 R152 N153 D166 A187
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:4xmo, PDBe:4xmo, PDBj:4xmo
PDBsum4xmo
PubMed25699405
UniProtP08581|MET_HUMAN Hepatocyte growth factor receptor (Gene Name=MET)

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