Structure of PDB 6sde Chain A Binding Site BS01

Receptor Information
>6sde Chain A (length=268) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
HVVIGPSSLIVHFNEVIGRGHFGCVYHGTLLKIHCAVKSLNRIEVSQFLT
EGIIMKDFSHPNVLSLLGICLRSSPLVVLPYMKHGDLRNFIRNETHNPTV
KDLIGFGLQVAKGMKYLASKKFVHRDLAARNCMLDEKFTVKVADFGLARD
MYDKEYYSVHNKTGAKLPVKWMALESLQTQKFTTKSDVWSFGVLLWELMT
RGAPPYPDVNTFDITVYLLQGRRLLQPEYCPDPLYEVMLKCWHPKAEMRP
SFSELVSRISAIFSTFIG
Ligand information
Ligand IDV0L
InChIInChI=1S/C17H15N9/c1-11(12-3-4-15-18-5-6-25(15)10-12)26-17-16(22-23-26)19-8-14(21-17)13-7-20-24(2)9-13/h3-11H,1-2H3/t11-/m0/s1
InChIKeyXYDNMOZJKOGZLS-NSHDSACASA-N
SMILES
SoftwareSMILES
CACTVS 3.385C[CH](n1nnc2ncc(nc12)c3cnn(C)c3)c4ccc5nccn5c4
OpenEye OEToolkits 2.0.5CC(c1ccc2nccn2c1)n3c4c(ncc(n4)c5cnn(c5)C)nn3
OpenEye OEToolkits 2.0.5C[C@@H](c1ccc2nccn2c1)n3c4c(ncc(n4)c5cnn(c5)C)nn3
CACTVS 3.385C[C@H](n1nnc2ncc(nc12)c3cnn(C)c3)c4ccc5nccn5c4
FormulaC17 H15 N9
Namevolitinib
ChEMBLCHEMBL3334567
DrugBankDB12048
ZINCZINC000149738712
PDB chain6sde 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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PDB6sde Structural and Molecular Insight into Resistance Mechanisms of First Generation cMET Inhibitors.
Resolution2.49 Å
Binding residue
(original residue number in PDB)		I1084 V1092 A1108 Y1159 M1160 D1164 R1208 M1211 A1221 D1222 Y1230
Binding residue
(residue number reindexed from 1)		I17 V25 A36 Y81 M82 D86 R130 M133 A143 D144 Y152
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=10.20,Kd=63pM
BindingDB: IC50=2.0nM
Enzymatic activity
Catalytic site (original residue number in PDB) D1204 R1208 N1209 D1222
Catalytic site (residue number reindexed from 1) D126 R130 N131 D144
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:6sde, PDBe:6sde, PDBj:6sde
PDBsum6sde
PubMed31531204
UniProtP08581|MET_HUMAN Hepatocyte growth factor receptor (Gene Name=MET)

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