Structure of PDB 4wuq Chain B Binding Site BS02

Receptor Information
>4wuq Chain B (length=257) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DWGYDDKNGPEQWSKLYPIANGNNQSPVDIKTSETKHDTSLKPISVSYNP
ATAKEIINVGHSFHVNFEDNDNRSVLKGGPFSDSYRLFQFHFHWGSTNEH
GSEHTVDGVKYSAELHVAHWNSAKYSSLAEAASKADGLAVIGVLMKVGEA
NPKLQKVLDALQAIKTKGKRAPFTNFDPSTLLPSSLDFWTYPGSLTHPPL
YESVTWIICKESISVSSEQLAQFRSLLSNVEGDNAVPMQHNNRPTQPLKG
RTVRASF
Ligand information
Ligand ID3UG
InChIInChI=1S/C11H12F4N2O2S/c12-6-8(14)11(20(16,18)19)9(15)7(13)10(6)17-4-2-1-3-5-17/h1-5H2,(H2,16,18,19)
InChIKeyVVFJHOCIYNHEFY-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.9.2C1CCN(CC1)c2c(c(c(c(c2F)F)S(=O)(=O)N)F)F
CACTVS 3.385N[S](=O)(=O)c1c(F)c(F)c(N2CCCCC2)c(F)c1F
ACDLabs 12.01O=S(=O)(N)c1c(F)c(F)c(c(F)c1F)N2CCCCC2
FormulaC11 H12 F4 N2 O2 S
Name2,3,5,6-tetrafluoro-4-(piperidin-1-yl)benzenesulfonamide
ChEMBLCHEMBL3797893
DrugBank
ZINCZINC000263621146
PDB chain4wuq Chain B 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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PDB4wuq Intrinsic thermodynamics of 4-substituted-2,3,5,6-tetrafluorobenzenesulfonamide binding to carbonic anhydrases by isothermal titration calorimetry.
Resolution1.75 Å
Binding residue
(original residue number in PDB)		F91 H94 H96 H119 L198 T199 H200
Binding residue
(residue number reindexed from 1)		F88 H91 H93 H116 L195 T196 H197
Annotation score1
Binding affinityBindingDB: Kd=0.029nM
Enzymatic activity
Catalytic site (original residue number in PDB) H64 H94 H96 E106 H119 T199
Catalytic site (residue number reindexed from 1) H61 H91 H93 E103 H116 T196
Enzyme Commision number 4.2.1.1: carbonic anhydrase.
4.2.1.69: cyanamide hydratase.
Gene Ontology
Molecular Function
GO:0004064 arylesterase activity
GO:0004089 carbonate dehydratase activity
GO:0005515 protein binding
GO:0008270 zinc ion binding
GO:0016829 lyase activity
GO:0016836 hydro-lyase activity
GO:0018820 cyanamide hydratase activity
GO:0046872 metal ion binding
Biological Process
GO:0006730 one-carbon metabolic process
Cellular Component
GO:0005737 cytoplasm
GO:0005829 cytosol
GO:0070062 extracellular exosome

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:4wuq, PDBe:4wuq, PDBj:4wuq
PDBsum4wuq
PubMed26079542
UniProtP00915|CAH1_HUMAN Carbonic anhydrase 1 (Gene Name=CA1)

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