Structure of PDB 3s71 Chain B Binding Site BS03

Receptor Information
>3s71 Chain B (length=258) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
HHWGYGKHNGPEHWHKDFPIAKGERQSPVDIDTHTAKYDPSLKPLSVSYD
QATSLRILNNGHAFNVEFDDSQDKAVLKGGPLDGTYRLIQFHFHWGSLDG
QGSEHTVDKKKYAAELHLVHWNTKYGDFGKAVQQPDGLAVLGIFLKVGSA
KPGLQKVVDVLDSIKTKGKSADFTNFDPRGLLPESLDYWTYPGSLTTPPL
LECVTWIVLKEPISVSSEQVLKFRKLNFNGEGEPEELMVDNWRPAQPLKN
RQIKASFK
Ligand information
Ligand IDEVD
InChIInChI=1S/C8H7NO3S/c9-13(10,11)8-5-6-3-1-2-4-7(6)12-8/h1-5H,(H2,9,10,11)
InChIKeyPBECZJTWMSIKFE-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.370N[S](=O)(=O)c1oc2ccccc2c1
OpenEye OEToolkits 1.7.2c1ccc2c(c1)cc(o2)S(=O)(=O)N
ACDLabs 12.01O=S(=O)(c2oc1ccccc1c2)N
FormulaC8 H7 N O3 S
Name1-benzofuran-2-sulfonamide
ChEMBLCHEMBL165346
DrugBank
ZINCZINC000027858187
PDB chain3s71 Chain B Residue 263 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3s71 Mechanism of the hydrophobic effect in the biomolecular recognition of arylsulfonamides by carbonic anhydrase.
Resolution1.25 Å
Binding residue
(original residue number in PDB)		W5 H15 W16 D19
Binding residue
(residue number reindexed from 1)		W3 H13 W14 D17
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=8.64,Kd=2.3nM
BindingDB: IC50=8nM
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:3s71, PDBe:3s71, PDBj:3s71
PDBsum3s71
PubMed22011572
UniProtP00918|CAH2_HUMAN Carbonic anhydrase 2 (Gene Name=CA2)

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