Structure of PDB 1okn Chain A Binding Site BS02

Receptor Information
>1okn 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]
WGYGKHNGPEHWHKDFPIAKGERQSPVDIDTHTAKYDPSLKPLSVSYDQA
TSLRILNNGHAFNVEFDDSQDKAVLKGGPLDGTYRLIQFHFHWGSLDGQG
SEHTVDKKKYAAELHLVHWNTKYGDFGKAVQQPDGLAVLGIFLKVGSAKP
GLQKVVDVLDSIKTKGKSADFTNFDPRGLLPESLDYWTYPGSLTTPPLLE
CVTWIVLKEPISVSSEQVLKFRKLNFNGEGEPEELMVDNWRPAQPLKNRQ
IKASFK
Ligand information
Ligand IDSTB
InChIInChI=1S/C12H19N3O3S2/c13-20(17,18)11-5-3-10(4-6-11)12(16)15-8-2-1-7-14-9-19/h3-6,14,19H,1-2,7-9H2,(H,15,16)(H2,13,17,18)
InChIKeyXLYYIFIRODREFK-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341N[S](=O)(=O)c1ccc(cc1)C(=O)NCCCCNCS
ACDLabs 10.04O=S(=O)(N)c1ccc(C(=O)NCCCCNCS)cc1
OpenEye OEToolkits 1.5.0c1cc(ccc1C(=O)NCCCCNCS)S(=O)(=O)N
FormulaC12 H19 N3 O3 S2
Name4-SULFONAMIDE-[4-(THIOMETHYLAMINOBUTANE)]BENZAMIDE
ChEMBLCHEMBL119084
DrugBankDB04002
ZINCZINC000003871035
PDB chain1okn Chain A Residue 555 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1okn Structure-based design of a sulfonamide probe for fluorescence anisotropy detection of zinc with a carbonic anhydrase-based biosensor.
Resolution2.4 Å
Binding residue
(original residue number in PDB)		H94 V121 F131 L198 T199 T200 P202
Binding residue
(residue number reindexed from 1)		H90 V117 F126 L193 T194 T195 P197
Annotation score1
Binding affinityMOAD: Kd=2.3nM
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 T194
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:1okn, PDBe:1okn, PDBj:1okn
PDBsum1okn
PubMed
UniProtP00918|CAH2_HUMAN Carbonic anhydrase 2 (Gene Name=CA2)

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