Structure of PDB 4ww8 Chain D Binding Site BS02

Receptor Information
>4ww8 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 IDVD9
InChIInChI=1S/C9H13NO2S2/c1-2-7-13-8-3-5-9(6-4-8)14(10,11)12/h3-6H,2,7H2,1H3,(H2,10,11,12)
InChIKeyQFWWUTSCPNTDPO-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=S(=O)(c1ccc(SCCC)cc1)N
OpenEye OEToolkits 1.9.2CCCSc1ccc(cc1)S(=O)(=O)N
CACTVS 3.385CCCSc1ccc(cc1)[S](N)(=O)=O
FormulaC9 H13 N O2 S2
Name4-(propylsulfanyl)benzenesulfonamide
ChEMBLCHEMBL2333400
DrugBank
ZINCZINC000095590010
PDB chain4ww8 Chain D Residue 304 [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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PDB4ww8 Intrinsic thermodynamics of 4-substituted-2,3,5,6-tetrafluorobenzenesulfonamide binding to carbonic anhydrases by isothermal titration calorimetry.
Resolution1.42 Å
Binding residue
(original residue number in PDB)		H91 H93 H117 A129 L197 T198 T199
Binding residue
(residue number reindexed from 1)		H89 H91 H115 A127 L195 T196 T197
Annotation score1
Binding affinityMOAD: Kd=0.067nM
BindingDB: Kd=400nM
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:4ww8, PDBe:4ww8, PDBj:4ww8
PDBsum4ww8
PubMed26079542
UniProtO43570|CAH12_HUMAN Carbonic anhydrase 12 (Gene Name=CA12)

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