Structure of PDB 7y4t Chain A Binding Site BS01

Receptor Information
>7y4t Chain A (length=281) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VQAVQHVVIGPSSLIVHFNEVIGRGHFGCVYHGTLLDNDGKKIHCAVKSL
NRITDIGEVSQFLTEGIIMKDFSHPNVLSLLGICLRGSPLVVLPYMKHGD
LRNFIRNETHNPTVKDLIGFGLQVAKGMKYLASKKFVHRDLAARNCMLDE
KFTVKVADFGLARDMYDKEYYSVHNKTGAKLPVKWMALESLQTQKFTTKS
DVWSFGVLLWELMTRGAPPYPDVNTFDITVYLLQGRRLLQPEYCPDPLYE
VMLKCWHPKAEMRPSFSELVSRISAIFSTFI
Ligand information
Ligand IDI90
InChIInChI=1S/C25H20N6O3/c1-29-16-21(15-27-29)20-12-19-11-17(5-6-23(19)26-14-20)9-10-30-25(32)8-7-24(28-30)18-3-2-4-22(13-18)31(33)34/h2-8,11-16H,9-10H2,1H3
InChIKeyCLULHEURWZPEMA-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cn1cc(cn1)c2cc3cc(ccc3nc2)CCN4C(=O)C=CC(=N4)c5cccc(c5)[N+](=O)[O-]
CACTVS 3.385Cn1cc(cn1)c2cnc3ccc(CCN4N=C(C=CC4=O)c5cccc(c5)[N+]([O-])=O)cc3c2
FormulaC25 H20 N6 O3
Name2-[2-[3-(1-methylpyrazol-4-yl)quinolin-6-yl]ethyl]-6-(3-nitrophenyl)pyridazin-3-one
ChEMBLCHEMBL5175646
DrugBank
ZINC
PDB chain7y4t 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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PDB7y4t Discovery of D6808, a Highly Selective and Potent Macrocyclic c-Met Inhibitor for Gastric Cancer Harboring MET Gene Alteration Treatment.
Resolution2.16 Å
Binding residue
(original residue number in PDB)		I1084 V1092 A1108 Y1159 M1160 G1163 D1164 R1208 M1211 A1221 D1222 Y1230
Binding residue
(residue number reindexed from 1)		I22 V30 A46 Y95 M96 G99 D100 R144 M147 A157 D158 Y166
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

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Molecular Function
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Biological Process
External links
PDB RCSB:7y4t, PDBe:7y4t, PDBj:7y4t
PDBsum7y4t
PubMed36355693
UniProtP08581|MET_HUMAN Hepatocyte growth factor receptor (Gene Name=MET)

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