Structure of PDB 8q1a Chain B Binding Site BS02

Receptor Information
>8q1a 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 IDIO6
InChIInChI=1S/C12H16N2O5S2/c1-2-3-4-7-14-12(15)10-6-5-9(20(13,16)17)8-11(10)21(14,18)19/h5-6,8H,2-4,7H2,1H3,(H2,13,16,17)
InChIKeyQOTXJOQNXMTXOU-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCCCCN1C(=O)c2ccc(cc2S1(=O)=O)S(=O)(=O)N
CACTVS 3.385CCCCCN1C(=O)c2ccc(cc2[S]1(=O)=O)[S](N)(=O)=O
FormulaC12 H16 N2 O5 S2
Name1,1,3-tris(oxidanylidene)-2-pentyl-1,2-benzothiazole-6-sulfonamide
ChEMBL
DrugBank
ZINC
PDB chain8q1a 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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PDB8q1a Structural Basis of Saccharin Derivative Inhibition of Carbonic Anhydrase IX.
Resolution2.35 Å
Binding residue
(original residue number in PDB)		H94 H96 H119 V130 L199 T200 T201 W210
Binding residue
(residue number reindexed from 1)		H86 H88 H111 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:8q1a, PDBe:8q1a, PDBj:8q1a
PDBsum8q1a
PubMed37837260
UniProtQ16790|CAH9_HUMAN Carbonic anhydrase 9 (Gene Name=CA9)

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