Structure of PDB 8oko Chain A Binding Site BS02

Receptor Information
>8oko Chain A (length=257) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
HWGYGKHNGPEHWHKDFPIAKGERQSPVDIDTHTAKYDPSLKPLSVSYDQ
ATSLRILNNGHSFQVTFDDSQDKAVLKGGPLDGTYRLLQFHFHWGSLDGQ
GSEHTVDKKKYAAELHLVHWNTKYGDVGKAVQQPDGLAVLGIFLKVGSAK
PGLQKVVDVLDSIKTEGKSADFTNFDPRGLLPESLDYWTYPGSLTTPPLA
ECVTWIVLKEPISVSSEQVLKFRKLNFNGEGEPEELMVDNWRPAQPLKNR
QIKASFK
Ligand information
Ligand IDVR3
InChIInChI=1S/C19H31NO3S/c1-18-9-3-4-16(18)15-6-5-13-12-14(23-24(20,21)22)7-11-19(13,2)17(15)8-10-18/h5,14-17H,3-4,6-12H2,1-2H3,(H2,20,21,22)/t14-,15-,16-,17-,18-,19-/m0/s1
InChIKeyYUEPLWPAJBAOGC-DYKIIFRCSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7C[C@@]12CCC[C@H]1[C@@H]3CC=C4C[C@H](CC[C@@]4([C@H]3CC2)C)OS(=O)(=O)N
OpenEye OEToolkits 2.0.7CC12CCCC1C3CC=C4CC(CCC4(C3CC2)C)OS(=O)(=O)N
CACTVS 3.385C[C@@]12CCC[C@H]1[C@@H]3CC=C4C[C@H](CC[C@]4(C)[C@H]3CC2)O[S](N)(=O)=O
CACTVS 3.385C[C]12CCC[CH]1[CH]3CC=C4C[CH](CC[C]4(C)[CH]3CC2)O[S](N)(=O)=O
FormulaC19 H31 N O3 S
Name[(3~{S},8~{S},9~{S},10~{R},13~{S},14~{S})-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1~{H}-cyclopenta[a]phenanthren-3-yl] sulfamate
ChEMBL
DrugBank
ZINC
PDB chain8oko 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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PDB8oko Carbonic Anhydrase II in Complex with Steriod_Sulphamoyl
Resolution1.25 Å
Binding residue
(original residue number in PDB)		H94 L197 T198 T199
Binding residue
(residue number reindexed from 1)		H91 L194 T195 T196
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
View graph for
Cellular Component
External links
PDB RCSB:8oko, PDBe:8oko, PDBj:8oko
PDBsum8oko
PubMed
UniProtP00918|CAH2_HUMAN Carbonic anhydrase 2 (Gene Name=CA2)

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