Structure of PDB 3s74 Chain B Binding Site BS02

Receptor Information
>3s74 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]
HWGYGKHNGPEHWHKDFPIAKGERQSPVDIDTHTAKYDPSLKPLSVSYDQ
ATSLRILNNGHAFNVEFDDSQDKAVLKGGPLDGTYRLIQFHFHWGSLDGQ
GSEHTVDKKKYAAELHLVHWNTKYGDFGKAVQQPDGLAVLGIFLKVGSAK
PGLQKVVDVLDSIKTKGKSADFTNFDPRGLLPESLDYWTYPGSLTTPPLL
ECVTWIVLKEPISVSSEQVLKFRKLNFNGEGEPEELMVDNWRPAQPLKNR
QIKASFK
Ligand information
Ligand ID03T
InChIInChI=1S/C8H7NO2S2/c9-13(10,11)8-5-6-3-1-2-4-7(6)12-8/h1-5H,(H2,9,10,11)
InChIKeyUZMQSZBTFGHLAH-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.2c1ccc2c(c1)cc(s2)S(=O)(=O)N
ACDLabs 12.01O=S(=O)(c2sc1ccccc1c2)N
CACTVS 3.370N[S](=O)(=O)c1sc2ccccc2c1
FormulaC8 H7 N O2 S2
Name1-benzothiophene-2-sulfonamide
ChEMBLCHEMBL313338
DrugBank
ZINC
PDB chain3s74 Chain B Residue 1 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3s74 Mechanism of the hydrophobic effect in the biomolecular recognition of arylsulfonamides by carbonic anhydrase.
Resolution1.4 Å
Binding residue
(original residue number in PDB)		H4 W5 H15 W16 D19
Binding residue
(residue number reindexed from 1)		H1 W2 H12 W13 D16
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=8.40,Kd=4nM
BindingDB: IC50=5.2nM
Enzymatic activity
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:0018820 cyanamide hydratase activity
GO:0046872 metal ion binding
Biological Process
GO:0002009 morphogenesis of an epithelium
GO:0006730 one-carbon metabolic process
GO:0015670 carbon dioxide transport
GO:0032230 positive regulation of synaptic transmission, GABAergic
GO:0032849 positive regulation of cellular pH reduction
GO:0038166 angiotensin-activated signaling pathway
GO:0044070 regulation of monoatomic anion transport
GO:0046903 secretion
GO:0051453 regulation of intracellular pH
GO:0070050 neuron cellular homeostasis
GO:2001150 positive regulation of dipeptide transmembrane transport
GO:2001225 regulation of chloride transport
Cellular Component
GO:0005737 cytoplasm
GO:0005829 cytosol
GO:0005886 plasma membrane
GO:0043209 myelin sheath
GO:0045177 apical part of cell
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:3s74, PDBe:3s74, PDBj:3s74
PDBsum3s74
PubMed22011572
UniProtP00918|CAH2_HUMAN Carbonic anhydrase 2 (Gene Name=CA2)

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