Structure of PDB 8omh Chain A Binding Site BS02

Receptor Information
>8omh Chain A (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 IDVS9
InChIInChI=1S/C18H25NO3S/c1-18-9-2-3-17(18)16-6-4-12-11-13(22-23(19,20)21)5-7-14(12)15(16)8-10-18/h5,7,11,15-17H,2-4,6,8-10H2,1H3,(H2,19,20,21)/t15-,16-,17+,18+/m1/s1
InChIKeyHNLBHJBMLWFWSC-BDXSIMOUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7C[C@@]12CCC[C@H]1[C@@H]3CCc4cc(ccc4[C@H]3CC2)OS(=O)(=O)N
OpenEye OEToolkits 2.0.7CC12CCCC1C3CCc4cc(ccc4C3CC2)OS(=O)(=O)N
CACTVS 3.385C[C]12CCC[CH]1[CH]3CCc4cc(O[S](N)(=O)=O)ccc4[CH]3CC2
CACTVS 3.385C[C@@]12CCC[C@H]1[C@@H]3CCc4cc(O[S](N)(=O)=O)ccc4[C@H]3CC2
FormulaC18 H25 N O3 S
Name[(8~{S},9~{S},13~{S},14~{S})-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] sulfamate
ChEMBL
DrugBank
ZINC
PDB chain8omh Chain A Residue 302 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB8omh Carbonic Anhydrase II in Complex with Steriod_Sulphamoyl
Resolution1.45 Å
Binding residue
(original residue number in PDB)		H94 L197 T198 T199
Binding residue
(residue number reindexed from 1)		H92 L195 T196 T197
Annotation score1
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:8omh, PDBe:8omh, PDBj:8omh
PDBsum8omh
PubMed
UniProtP00918|CAH2_HUMAN Carbonic anhydrase 2 (Gene Name=CA2)

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