Structure of PDB 7m41 Chain B Binding Site BS01

Receptor Information
>7m41 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 IDYQG
InChIInChI=1S/C20H16ClN7O3S/c1-10-7-12(27-32(30,31)19-22-5-6-23-19)3-4-13(10)14-8-15-17(9-16(14)21)25-20(29)28-18(15)24-11(2)26-28/h3-9,27H,1-2H3,(H,22,23)(H,25,29)
InChIKeyMJDFVGVHKKUOFT-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1cc(ccc1c2cc-3c(cc2Cl)NC(=O)n4c3nc(n4)C)NS(=O)(=O)c5[nH]ccn5
CACTVS 3.385Cc1nn2C(=O)Nc3cc(Cl)c(cc3c2n1)c4ccc(N[S](=O)(=O)c5[nH]ccn5)cc4C
ACDLabs 12.01O=S(=O)(Nc1ccc(c(C)c1)c1cc2c(NC(=O)n3nc(C)nc23)cc1Cl)c1ncc[NH]1
FormulaC20 H16 Cl N7 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}-1H-imidazole-2-sulfonamide
ChEMBLCHEMBL4863322
DrugBank
ZINC
PDB chain7m41 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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PDB7m41 Fragment-Based Discovery of Small Molecules Bound to T-Cell Immunoglobulin and Mucin Domain-Containing Molecule 3 (TIM-3).
Resolution1.79 Å
Binding residue
(original residue number in PDB)		D53 V54 W57 S59 Y61 W62 L63 F67 R68
Binding residue
(residue number reindexed from 1)		D53 V54 W57 S59 Y61 W62 L63 F67 R68
Annotation score1
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:7m41, PDBe:7m41, PDBj:7m41
PDBsum7m41
PubMed34597046
UniProtQ8TDQ0|HAVR2_HUMAN Hepatitis A virus cellular receptor 2 (Gene Name=HAVCR2)

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