Structure of PDB 4wup Chain A Binding Site BS02

Receptor Information
>4wup Chain A (length=256) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
WGYDDKNGPEQWSKLYPIANGNNQSPVDIKTSETKHDTSLKPISVSYNPA
TAKEIINVGHSFHVNFEDNDNRSVLKGGPFSDSYRLFQFHFHWGSTNEHG
SEHTVDGVKYSAELHVAHWNSAKYSSLAEAASKADGLAVIGVLMKVGEAN
PKLQKVLDALQAIKTKGKRAPFTNFDPSTLLPSSLDFWTYPGSLTHPPLY
ESVTWIICKESISVSSEQLAQFRSLLSNVEGDNAVPMQHNNRPTQPLKGR
TVRASF
Ligand information
Ligand ID3UF
InChIInChI=1S/C8H11NO3S2/c9-14(11,12)8-3-1-7(2-4-8)13-6-5-10/h1-4,10H,5-6H2,(H2,9,11,12)
InChIKeyLTXDVFFEVZJDGT-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385N[S](=O)(=O)c1ccc(SCCO)cc1
OpenEye OEToolkits 1.9.2c1cc(ccc1SCCO)S(=O)(=O)N
ACDLabs 12.01O=S(=O)(c1ccc(SCCO)cc1)N
FormulaC8 H11 N O3 S2
Name4-[(2-hydroxyethyl)sulfanyl]benzenesulfonamide
ChEMBLCHEMBL106848
DrugBank
ZINCZINC000005570041
PDB chain4wup Chain A Residue 302 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4wup 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)		H94 H96 H119 L198 T199 H200 W209
Binding residue
(residue number reindexed from 1)		H90 H92 H115 L194 T195 H196 W205
Annotation score1
Binding affinityMOAD: Kd=0.15nM
PDBbind-CN: -logKd/Ki=9.82,Kd=0.15nM
BindingDB: Kd=790nM
Enzymatic activity
Catalytic site (original residue number in PDB) H64 H94 H96 E106 H119 T199
Catalytic site (residue number reindexed from 1) H60 H90 H92 E102 H115 T195
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:4wup, PDBe:4wup, PDBj:4wup
PDBsum4wup
PubMed26079542
UniProtP00915|CAH1_HUMAN Carbonic anhydrase 1 (Gene Name=CA1)

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