Structure of PDB 8gvj Chain A Binding Site BS01

Receptor Information
>8gvj Chain A (length=285) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PELVQAVQHVVIGPSSLIVHFNEVIGRGHFGCVYHGTLLDNDGKKIHCAV
KSLNRITDIGEVSQFLTEGIIMKDFSHPNVLSLLGICLRSEGSPLVVLPY
MKHGDLRNFIRNETHNPTVKDLIGFGLQVAKGMKYLASKKFVHRDLAARN
CMLDEKFTVKVADFGLARDMYDKEYYSVHNKTGAKLPVKWMALESLQTQK
FTTKSDVWSFGVLLWELMTRGAPPYPDVNTFDITVYLLQGRRLLQPEYCP
DPLYEVMLKCWHPKAEMRPSFSELVSRISAIFSTF
Ligand information
Ligand IDKGL
InChIInChI=1S/C30H25F3N6O2/c31-30(32,33)25-15-20-4-5-24(25)29(41)34-10-1-2-11-38-18-23(17-36-38)22-14-21-13-19(3-6-26(21)35-16-22)9-12-39-28(40)8-7-27(20)37-39/h3-8,13-18H,1-2,9-12H2,(H,34,41)
InChIKeyPQNIGFMNUHDZKX-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385FC(F)(F)c1cc2ccc1C(=O)NCCCCn3cc(cn3)c4cnc5ccc(CC[N]6N=C2C=CC6=O)cc5c4
CACTVS 3.385FC(F)(F)c1cc2ccc1C(=O)NCCCCn3cc(cn3)c4cnc5ccc(CC[N@@]6N=C2C=CC6=O)cc5c4
OpenEye OEToolkits 2.0.7c1cc2c3cc1CCN4C(=O)C=CC(=N4)c5ccc(c(c5)C(F)(F)F)C(=O)NCCCCn6cc(cn6)-c(c3)cn2
FormulaC30 H25 F3 N6 O2
Name(1^4Z,5^2E)-6^3-(trifluoromethyl)-5^1,5^6-dihydro-1^1H-8-aza-2(3,6)-quinolina-5(1,3)-pyridazina-1(4,1)-pyrazola-6(1,4)-benzenacyclododecaphane-5^6,7-dione
ChEMBLCHEMBL5181396
DrugBank
ZINC
PDB chain8gvj 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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PDB8gvj Discovery of D6808, a Highly Selective and Potent Macrocyclic c-Met Inhibitor for Gastric Cancer Harboring MET Gene Alteration Treatment.
Resolution2.71 Å
Binding residue
(original residue number in PDB)		I1084 A1108 M1160 D1164 N1167 R1208 M1211 A1221 D1222 Y1230
Binding residue
(residue number reindexed from 1)		I25 A49 M101 D105 N108 R149 M152 A162 D163 Y171
Annotation score1
Enzymatic activity
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:8gvj, PDBe:8gvj, PDBj:8gvj
PDBsum8gvj
PubMed36355693
UniProtP08581|MET_HUMAN Hepatocyte growth factor receptor (Gene Name=MET)

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