Structure of PDB 6qng Chain D Binding Site BS02

Receptor Information
>6qng Chain D (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 IDJ95
InChIInChI=1S/C17H26ClN3O3S/c1-2-3-9-20-17(22)13-10-16(25(19,23)24)14(18)11-15(13)21-12-7-5-4-6-8-12/h10-12,21H,2-9H2,1H3,(H,20,22)(H2,19,23,24)
InChIKeyWVNMCWQJUJCKNS-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCCCNC(=O)c1cc(c(cc1NC2CCCCC2)Cl)S(=O)(=O)N
CACTVS 3.385CCCCNC(=O)c1cc(c(Cl)cc1NC2CCCCC2)[S](N)(=O)=O
FormulaC17 H26 Cl N3 O3 S
Name~{N}-butyl-4-chloranyl-2-(cyclohexylamino)-5-sulfamoyl-benzamide
ChEMBLCHEMBL4174214
DrugBank
ZINC
PDB chain6qng Chain D 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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PDB6qng Three dimensional structure of human carbonic anhydrase XII in complex with benzenesulfonamide
Resolution1.67 Å
Binding residue
(original residue number in PDB)		N62 S65 H94 H96 H119 A131 L198 T199 W209
Binding residue
(residue number reindexed from 1)		N62 S65 H89 H91 H115 A127 L195 T196 W206
Annotation score1
Binding affinityBindingDB: Kd=10000nM
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:6qng, PDBe:6qng, PDBj:6qng
PDBsum6qng
PubMed
UniProtO43570|CAH12_HUMAN Carbonic anhydrase 12 (Gene Name=CA12)

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