Structure of PDB 7m3z Chain A Binding Site BS01

Receptor Information
>7m3z Chain A (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 IDYQD
InChIInChI=1S/C18H16ClN5O3S/c1-9-6-11(23-28(3,26)27)4-5-12(9)13-7-14-16(8-15(13)19)21-18(25)24-17(14)20-10(2)22-24/h4-8,23H,1-3H3,(H,21,25)
InChIKeyRXWRFWXLZLLXSL-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Cc1nn2C(=O)Nc3cc(Cl)c(cc3c2n1)c4ccc(N[S](C)(=O)=O)cc4C
OpenEye OEToolkits 2.0.7Cc1cc(ccc1c2cc-3c(cc2Cl)NC(=O)n4c3nc(n4)C)NS(=O)(=O)C
ACDLabs 12.01CS(=O)(=O)Nc1ccc(c(C)c1)c1cc2c(NC(=O)n3nc(C)nc23)cc1Cl
FormulaC18 H16 Cl N5 O3 S
NameN-{4-[(4S,10aP)-8-chloro-2-methyl-5-oxo-5,6-dihydro[1,2,4]triazolo[1,5-c]quinazolin-9-yl]-3-methylphenyl}methanesulfonamide
ChEMBLCHEMBL4863017
DrugBank
ZINC
PDB chain7m3z Chain A 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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PDB7m3z Fragment-Based Discovery of Small Molecules Bound to T-Cell Immunoglobulin and Mucin Domain-Containing Molecule 3 (TIM-3).
Resolution1.4 Å
Binding residue
(original residue number in PDB)		D53 V54 W57 S59 Y61 W62 L63
Binding residue
(residue number reindexed from 1)		D53 V54 W57 S59 Y61 W62 L63
Annotation score1
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:7m3z, PDBe:7m3z, PDBj:7m3z
PDBsum7m3z
PubMed34597046
UniProtQ8TDQ0|HAVR2_HUMAN Hepatitis A virus cellular receptor 2 (Gene Name=HAVCR2)

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