Structure of PDB 7m3y Chain B Binding Site BS01

Receptor Information
>7m3y Chain B (length=109) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SEVEYRAEVGQNAYLPCFYTPAAPGNLVPVCWGKGACPVFECGNVVLRTD
ERDVNYWTSRYWLNGDFRKGDVSLTIENVTLADSGIYCCRIQIPGIMNDE
KFNLKLVIK
Ligand information
Ligand IDYQ7
InChIInChI=1S/C16H12ClN5O/c1-8-7-18-4-3-10(8)11-5-12-14(6-13(11)17)20-16(23)22-15(12)19-9(2)21-22/h3-7H,1-2H3,(H,20,23)
InChIKeyFVTXWRGKBOWNPA-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01Cc1cnccc1c1cc2c(NC(=O)n3nc(C)nc23)cc1Cl
OpenEye OEToolkits 2.0.7Cc1cnccc1c2cc-3c(cc2Cl)NC(=O)n4c3nc(n4)C
CACTVS 3.385Cc1nn2C(=O)Nc3cc(Cl)c(cc3c2n1)c4ccncc4C
FormulaC16 H12 Cl N5 O
Name(4R,10aP)-8-chloro-2-methyl-9-(3-methylpyridin-4-yl)[1,2,4]triazolo[1,5-c]quinazolin-5(6H)-one
ChEMBLCHEMBL4863477
DrugBank
ZINC
PDB chain7m3y Chain B Residue 201 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB7m3y Fragment-Based Discovery of Small Molecules Bound to T-Cell Immunoglobulin and Mucin Domain-Containing Molecule 3 (TIM-3).
Resolution1.69 Å
Binding residue
(original residue number in PDB)		V54 W57 S59 Y61 W62 L63
Binding residue
(residue number reindexed from 1)		V54 W57 S59 Y61 W62 L63
Annotation score1
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:7m3y, PDBe:7m3y, PDBj:7m3y
PDBsum7m3y
PubMed34597046
UniProtQ8TDQ0|HAVR2_HUMAN Hepatitis A virus cellular receptor 2 (Gene Name=HAVCR2)

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