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BioLiP

Structure of PDB 6r71 Chain A Binding Site BS02

Receptor Information
>6r71 Chain A (length=261) 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
DERLVYTSFSQ
Ligand information
Ligand IDJTW
InChIInChI=1S/C15H15ClN2O6S2/c16-12-9-13(25(21,22)10-4-2-1-3-5-10)11(15(20)18-6-7-19)8-14(12)26(17,23)24/h1-5,8-9,19H,6-7H2,(H,18,20)(H2,17,23,24)
InChIKeyKLUHDZWPAPUVIW-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1ccc(cc1)S(=O)(=O)c2cc(c(cc2C(=O)NCCO)S(=O)(=O)N)Cl
CACTVS 3.385N[S](=O)(=O)c1cc(C(=O)NCCO)c(cc1Cl)[S](=O)(=O)c2ccccc2
FormulaC15 H15 Cl N2 O6 S2
Name4-chloranyl-~{N}-(2-hydroxyethyl)-2-(phenylsulfonyl)-5-sulfamoyl-benzamide
ChEMBLCHEMBL4443095
DrugBank
ZINC
PDB chain6r71 Chain A Residue 303 [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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PDB6r71 Halogenated and di-substituted benzenesulfonamides as selective inhibitors of carbonic anhydrase isoforms.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		Q89 H91 H93 H117 V119 S133 L197 T198 T199 W208
Binding residue
(residue number reindexed from 1)		Q87 H89 H91 H115 V117 S131 L195 T196 T197 W206
Annotation score1
Binding affinityMOAD: Kd=0.12nM
BindingDB: Kd=5.6nM
Enzymatic activity
Catalytic site (original residue number in PDB) H66 H91 H93 E104 H117 T198
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:6r71, PDBe:6r71, PDBj:6r71
PDBsum6r71
PubMed31740053
UniProtO43570|CAH12_HUMAN Carbonic anhydrase 12 (Gene Name=CA12)

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