Structure of PDB 3s77 Chain B Binding Site BS03

Receptor Information
>3s77 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 IDEVI
InChIInChI=1S/C3H4N2O2S2/c4-9(6,7)3-5-1-2-8-3/h1-2H,(H2,4,6,7)
InChIKeyWKXVETMYCFRGET-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.2c1csc(n1)S(=O)(=O)N
ACDLabs 12.01O=S(=O)(N)c1nccs1
CACTVS 3.370N[S](=O)(=O)c1sccn1
FormulaC3 H4 N2 O2 S2
Name1,3-thiazole-2-sulfonamide
ChEMBL
DrugBank
ZINCZINC000001484979
PDB chain3s77 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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PDB3s77 Mechanism of the hydrophobic effect in the biomolecular recognition of arylsulfonamides by carbonic anhydrase.
Resolution1.86 Å
Binding residue
(original residue number in PDB)		W5 H10 N11 H15 D19
Binding residue
(residue number reindexed from 1)		W3 H8 N9 H13 D17
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=7.21,Kd=61nM
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:3s77, PDBe:3s77, PDBj:3s77
PDBsum3s77
PubMed22011572
UniProtP00918|CAH2_HUMAN Carbonic anhydrase 2 (Gene Name=CA2)

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