Structure of PDB 8co0 Chain C Binding Site BS02

Receptor Information
>8co0 Chain C (length=251) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
WRYGGDPPWPRVSPACAGRFQSPVDIRPQLAAFSPALRPLELLGFQLPPL
PELRLRNNGHSVQLTLPPGLEMALGPGREYRALQLHLHWGAAGRPGSEHT
VEGHRFPAEIHVVHLSTAFARVDEALGRPGGLAVLAAFLEEGPEENSAYE
QLLSRLEEIAEEGSETQVPGLDISALLPSDFSRYFQYEGSLTTPPCAQGV
IWTVFQQTVMLSAKQLHTLSDTLWGPGDSRLQLNFRATQPLNGRVIEASF
P
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 chain8co0 Chain C Residue 302 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8co0 Atropo/Tropo Flexibility: A Tool for Design and Synthesis of Self-Adaptable Inhibitors of Carbonic Anhydrases and Their Antiproliferative Effect.
Resolution2.3 Å
Binding residue
(original residue number in PDB)		H94 H96 V130 L199 T200 T201 W210
Binding residue
(residue number reindexed from 1)		H86 H88 V122 L191 T192 T193 W202
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:8co0, PDBe:8co0, PDBj:8co0
PDBsum8co0
PubMed37022308
UniProtQ16790|CAH9_HUMAN Carbonic anhydrase 9 (Gene Name=CA9)

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