Structure of PDB 8q19 Chain B Binding Site BS02

Receptor Information
>8q19 Chain B (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 IDIQ2
InChIInChI=1S/C11H10N2O5S2/c1-2-3-6-13-11(14)9-5-4-8(19(12,15)16)7-10(9)20(13,17)18/h4-5,7H,6H2,1H3,(H2,12,15,16)
InChIKeyUSAULQUNAYKUMD-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC#CCN1C(=O)c2ccc(cc2S1(=O)=O)S(=O)(=O)N
CACTVS 3.385CC#CCN1C(=O)c2ccc(cc2[S]1(=O)=O)[S](N)(=O)=O
FormulaC11 H10 N2 O5 S2
Name2-but-2-ynyl-1,1,3-tris(oxidanylidene)-1,2-benzothiazole-6-sulfonamide
ChEMBL
DrugBank
ZINC
PDB chain8q19 Chain B Residue 302 [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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PDB8q19 Structural Basis of Saccharin Derivative Inhibition of Carbonic Anhydrase IX.
Resolution2.63 Å
Binding residue
(original residue number in PDB)		H94 H96 L199 T200 T201 W210
Binding residue
(residue number reindexed from 1)		H86 H88 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:8q19, PDBe:8q19, PDBj:8q19
PDBsum8q19
PubMed37837260
UniProtQ16790|CAH9_HUMAN Carbonic anhydrase 9 (Gene Name=CA9)

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