Structure of PDB 4xyf Chain A Binding Site BS01

Receptor Information
>4xyf Chain A (length=290) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
HIDLSALNPELVQAVQHVVIGPSSLIVHFNEVIGRGHFGCVYHGTLLKIH
CAVKSLNRITDIGEVSQFLTEGIIMKDFSHPNVLSLLGICLRSEGSPLVV
LPYMKHGDLRNFIRNETHNPTVKDLIGFGLQVAKGMKYLASKKFVHRDLA
ARNCMLDEKFTVKVADFGLARDMYDKEYYSVHNKTGAKLPVKWMALESLQ
TQKFTTKSDVWSFGVLLWELMTRGAPPYPDVNTFDITVYLLQGRRLLQPE
YCPDPLYEVMLKCWHPKAEMRPSFSELVSRISAIFSTFIG
Ligand information
Ligand ID44X
InChIInChI=1S/C24H22FN5O3/c1-14-8-22(33-29-14)18-11-20(25)24-28-27-23(30(24)13-18)15(2)16-4-5-21-17(9-16)10-19(12-26-21)32-7-6-31-3/h4-5,8-13,15H,6-7H2,1-3H3/t15-/m0/s1
InChIKeySCRRRLBPWUHHER-HNNXBMFYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.9.2Cc1cc(on1)c2cc(c3nnc(n3c2)C(C)c4ccc5c(c4)cc(cn5)OCCOC)F
CACTVS 3.385COCCOc1cnc2ccc(cc2c1)[CH](C)c3nnc4n3cc(cc4F)c5onc(C)c5
CACTVS 3.385COCCOc1cnc2ccc(cc2c1)[C@H](C)c3nnc4n3cc(cc4F)c5onc(C)c5
OpenEye OEToolkits 1.9.2Cc1cc(on1)c2cc(c3nnc(n3c2)[C@@H](C)c4ccc5c(c4)cc(cn5)OCCOC)F
ACDLabs 12.01Fc4cc(cn1c4nnc1C(c3cc2cc(OCCOC)cnc2cc3)C)c5onc(c5)C
FormulaC24 H22 F N5 O3
Name6-{(1S)-1-[8-fluoro-6-(3-methyl-1,2-oxazol-5-yl)[1,2,4]triazolo[4,3-a]pyridin-3-yl]ethyl}-3-(2-methoxyethoxy)quinoline
ChEMBLCHEMBL3414926
DrugBank
ZINC
PDB chain4xyf Chain A Residue 1401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB4xyf Discovery of Potent and Selective 8-Fluorotriazolopyridine c-Met Inhibitors.
Resolution1.85 Å
Binding residue
(original residue number in PDB)		I1084 A1108 Y1159 M1160 G1163 D1164 R1208 N1209 M1211 A1221 D1222 Y1230
Binding residue
(residue number reindexed from 1)		I33 A52 Y103 M104 G107 D108 R152 N153 M155 A165 D166 Y174
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=9.00,IC50=1nM
BindingDB: IC50=1.000000nM
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:4xyf, PDBe:4xyf, PDBj:4xyf
PDBsum4xyf
PubMed25699405
UniProtP08581|MET_HUMAN Hepatocyte growth factor receptor (Gene Name=MET)

[Back to BioLiP]