Structure of PDB 5msa Chain C Binding Site BS02

Receptor Information
>5msa Chain C (length=262) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SKWTYFGPDGENSWSKKYPSCGGLLQSPIDLHSDILQYDASLTPLEFQGY
NLSANKQFLLTNNGHSVKLNLPSDMHIQGLQSRYSATQLHLHWGNPNDPH
GSEHTVSGQHFAAELHIVHYNSDLYPDASTASNKSEGLAVLAVLIEMGSF
NPSYDKIFSHLQHVKYKGQEAFVPGFNIEELLPERTAEYYRYRGSLTTPP
CNPTVLWTVFRNPVQISQEQLLALETALYCTHMDDPSPREMINNFRQVQK
FDERLVYTSFSQ
Ligand information
Ligand ID3TV
InChIInChI=1S/C9H9F4NO2S2/c1-2-3-17-8-4(10)6(12)9(18(14,15)16)7(13)5(8)11/h2-3H2,1H3,(H2,14,15,16)
InChIKeyLKPIFWBRFVJTMY-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.9.2CCCSc1c(c(c(c(c1F)F)S(=O)(=O)N)F)F
CACTVS 3.385CCCSc1c(F)c(F)c(c(F)c1F)[S](N)(=O)=O
ACDLabs 12.01O=S(=O)(c1c(F)c(F)c(SCCC)c(F)c1F)N
FormulaC9 H9 F4 N O2 S2
Name2,3,5,6-tetrafluoro-4-(propylsulfanyl)benzenesulfonamide
ChEMBLCHEMBL2333418
DrugBank
ZINCZINC000095589548
PDB chain5msa 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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PDB5msa Crystal structure of human carbonic anhydrase isozyme XII with 2,3,5,6-Tetrafluoro-4-(propylthio)benzenesulfonamide
Resolution1.2 Å
Binding residue
(original residue number in PDB)		H91 H117 V119 A129 V141 L197 T198 T199
Binding residue
(residue number reindexed from 1)		H90 H116 V118 A128 V140 L196 T197 T198
Annotation score1
Binding affinityBindingDB: Kd=19nM,koff=0.025s-1,kon=1300000M-1-s-1
Enzymatic activity
Catalytic site (original residue number in PDB) H66 H91 H93 E104 H117 T198
Catalytic site (residue number reindexed from 1) H65 H90 H92 E103 H116 T197
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:5msa, PDBe:5msa, PDBj:5msa
PDBsum5msa
PubMed
UniProtO43570|CAH12_HUMAN Carbonic anhydrase 12 (Gene Name=CA12)

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