Structure of PDB 6qut Chain B Binding Site BS02

Receptor Information
>6qut 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
IWTVFNQTVMLSAKQLHTLSDTLWGPGDSRLQLNFRATQPLNGRVIEASF
P
Ligand information
Ligand IDJ8N
InChIInChI=1S/C16H17ClN2O4S2/c17-13-10-14(24-11-5-2-1-3-6-11)12(9-15(13)25(18,22)23)16(21)19-7-4-8-20/h1-3,5-6,9-10,20H,4,7-8H2,(H,19,21)(H2,18,22,23)
InChIKeyBMTAXVGCZUSPJX-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1ccc(cc1)Sc2cc(c(cc2C(=O)NCCCO)S(=O)(=O)N)Cl
CACTVS 3.385N[S](=O)(=O)c1cc(C(=O)NCCCO)c(Sc2ccccc2)cc1Cl
FormulaC16 H17 Cl N2 O4 S2
Name4-chloranyl-~{N}-(3-oxidanylpropyl)-2-phenylsulfanyl-5-sulfamoyl-benzamide
ChEMBLCHEMBL4475496
DrugBank
ZINC
PDB chain6qut 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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PDB6qut Halogenated and di-substituted benzenesulfonamides as selective inhibitors of carbonic anhydrase isoforms.
Resolution1.96 Å
Binding residue
(original residue number in PDB)		N62 S65 Q67 Q92 H94 H119 V121 V131 L198 T199 T200 W209
Binding residue
(residue number reindexed from 1)		N58 S61 Q63 Q84 H86 H111 V113 V122 L191 T192 T193 W202
Annotation score1
Binding affinityBindingDB: Kd=2.0nM
Enzymatic activity
Catalytic site (original residue number in PDB) H64 H94 H96 E106 H119 T199
Catalytic site (residue number reindexed from 1) H60 H86 H88 E98 H111 T192
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:6qut, PDBe:6qut, PDBj:6qut
PDBsum6qut
PubMed31740053
UniProtQ16790|CAH9_HUMAN Carbonic anhydrase 9 (Gene Name=CA9)

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