Structure of PDB 8co3 Chain A Binding Site BS02

Receptor Information
>8co3 Chain A (length=260) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KWTYFGPDGENSWSKKYPSCGGLLQSPIDLHSDILQYDASLTPLEFQGYN
LSANKQFLLTNNGHSVKLNLPSDMHIQGLQSRYSATQLHLHWGNPNDPHG
SEHTVSGQHFAAELHIVHYNSDLYPDASTASNKSEGLAVLAVLIEMGSFN
PSYDKIFSHLQHVKYKGQEAFVPGFNIEELLPERTAEYYRYRGSLTTPPC
NPTVLWTVFRNPVQISQEQLLALETALYCTHMDDPSPREMINNFRQVQKF
DERLVYTSFS
Ligand information
Ligand IDV8O
InChIInChI=1S/C19H15N3O2S2/c1-12-10-13(17-7-8-18(25-17)26(20,23)24)11-22-19(12)15-4-2-6-16-14(15)5-3-9-21-16/h2-11H,1H3,(H2,20,23,24)
InChIKeyFBQWYQWUVBYRAC-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Cc1cc(cnc1c2cccc3ncccc23)c4sc(cc4)[S](N)(=O)=O
OpenEye OEToolkits 2.0.7Cc1cc(cnc1c2cccc3c2cccn3)c4ccc(s4)S(=O)(=O)N
FormulaC19 H15 N3 O2 S2
Name5-(5-methyl-6-quinolin-5-yl-pyridin-3-yl)thiophene-2-sulfonamide
ChEMBL
DrugBank
ZINC
PDB chain8co3 Chain A Residue 302 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8co3 Atropo/Tropo Flexibility: A Tool for Design and Synthesis of Self-Adaptable Inhibitors of Carbonic Anhydrases and Their Antiproliferative Effect.
Resolution1.68 Å
Binding residue
(original residue number in PDB)		H97 H99 H123 V125 A135 S136 L203 T204 T205 W214
Binding residue
(residue number reindexed from 1)		H89 H91 H115 V117 A127 S128 L195 T196 T197 W206
Annotation score1
Enzymatic activity
Enzyme Commision number 4.2.1.1: carbonic anhydrase.
Gene Ontology
Molecular Function
GO:0004089 carbonate dehydratase activity
GO:0008270 zinc ion binding

View graph for
Molecular Function
External links
PDB RCSB:8co3, PDBe:8co3, PDBj:8co3
PDBsum8co3
PubMed37022308
UniProtO43570|CAH12_HUMAN Carbonic anhydrase 12 (Gene Name=CA12)

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