Structure of PDB 6r6y Chain A Binding Site BS02

Receptor Information
>6r6y 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 IDEA3
InChIInChI=1S/C15H21ClN2O4S2/c16-12-9-13(23-10-4-2-1-3-5-10)11(15(20)18-6-7-19)8-14(12)24(17,21)22/h8-10,19H,1-7H2,(H,18,20)(H2,17,21,22)
InChIKeyPSEDAEWMXCWYRT-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385N[S](=O)(=O)c1cc(C(=O)NCCO)c(SC2CCCCC2)cc1Cl
OpenEye OEToolkits 2.0.7c1c(c(cc(c1S(=O)(=O)N)Cl)SC2CCCCC2)C(=O)NCCO
FormulaC15 H21 Cl N2 O4 S2
Name4-chloranyl-2-cyclohexylsulfanyl-~{N}-(2-hydroxyethyl)-5-sulfamoyl-benzamide
ChEMBLCHEMBL4450545
DrugBank
ZINC
PDB chain6r6y Chain A Residue 305 [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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PDB6r6y Halogenated and di-substituted benzenesulfonamides as selective inhibitors of carbonic anhydrase isoforms.
Resolution1.38 Å
Binding residue
(original residue number in PDB)		Q89 H91 H117 A129 S130 L197 T198 T199 W208
Binding residue
(residue number reindexed from 1)		Q87 H89 H115 A127 S128 L195 T196 T197 W206
Annotation score1
Binding affinityMOAD: Kd=0.008nM
BindingDB: Kd=2.0nM
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:6r6y, PDBe:6r6y, PDBj:6r6y
PDBsum6r6y
PubMed31740053
UniProtO43570|CAH12_HUMAN Carbonic anhydrase 12 (Gene Name=CA12)

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