Structure of PDB 6qn0 Chain C Binding Site BS02

Receptor Information
>6qn0 Chain C (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 IDJ8Q
InChIInChI=1S/C19H23ClN2O3S2/c1-2-3-10-22-19(23)15-12-18(27(21,24)25)16(20)13-17(15)26-11-9-14-7-5-4-6-8-14/h4-8,12-13H,2-3,9-11H2,1H3,(H,22,23)(H2,21,24,25)
InChIKeyGKEVLRUIWRFAPB-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCCCNC(=O)c1cc(c(cc1SCCc2ccccc2)Cl)S(=O)(=O)N
CACTVS 3.385CCCCNC(=O)c1cc(c(Cl)cc1SCCc2ccccc2)[S](N)(=O)=O
FormulaC19 H23 Cl N2 O3 S2
Name~{N}-butyl-4-chloranyl-2-(2-phenylethylsulfanyl)-5-sulfamoyl-benzamide
ChEMBLCHEMBL4466140
DrugBank
ZINC
PDB chain6qn0 Chain C 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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PDB6qn0 Halogenated and di-substituted benzenesulfonamides as selective inhibitors of carbonic anhydrase isoforms.
Resolution1.89 Å
Binding residue
(original residue number in PDB)		Q92 H94 H119 V121 S132 S135 V143 L198 T199 T200 W209
Binding residue
(residue number reindexed from 1)		Q87 H89 H115 V117 S128 S131 V139 L195 T196 T197 W206
Annotation score1
Binding affinityBindingDB: Kd=0.003000nM
Enzymatic activity
Catalytic site (original residue number in PDB) H64 H94 H96 E106 H119 T199
Catalytic site (residue number reindexed from 1) H64 H89 H91 E102 H115 T196
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:6qn0, PDBe:6qn0, PDBj:6qn0
PDBsum6qn0
PubMed31740053
UniProtO43570|CAH12_HUMAN Carbonic anhydrase 12 (Gene Name=CA12)

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