Structure of PDB 2x7s Chain A Binding Site BS02

Receptor Information
>2x7s 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]
HWGYGKHNGPEHWHKDFPIAKGERQSPVDIDTHTAKYDPSLKPLSVSYDQ
ATSLRILNNGHAFNVEFDDSDKAVLKGGPLDGTYRLIQFHFHWGSLDGQG
SEHTVDKKKYAAELHLVHWNTKYGDFGKAVQQPDGLAVLGIFLKVGSAKP
GLQKVVDVLDSIKTKGKSADFTNFDPRGLLPESLDYWTYPGSLTTPPLLE
CVTWIVLKEPISVSSEQVLKFRKLNFNGEGEPEELMVDNWRPAQPLKNRQ
IKASFK
Ligand information
Ligand IDWZC
InChIInChI=1S/C19H27NO5S/c1-19-8-7-12-13(15(19)5-6-18(19)25-26(20,22)23)4-3-11-9-16(21)17(24-2)10-14(11)12/h9-10,12-13,15,18,21H,3-8H2,1-2H3,(H2,20,22,23)/t12-,13+,15-,18-,19-/m0/s1
InChIKeyAOEHUXLJSHGXHN-SSTWWWIQSA-N
SMILES
SoftwareSMILES
CACTVS 3.352COc1cc2[C@H]3CC[C@]4(C)[C@H](CC[C@H]4[C@@H]3CCc2cc1O)O[S](N)(=O)=O
CACTVS 3.352COc1cc2[CH]3CC[C]4(C)[CH](CC[CH]4[CH]3CCc2cc1O)O[S](N)(=O)=O
OpenEye OEToolkits 1.6.1C[C@]12CC[C@@H]3c4cc(c(cc4CC[C@H]3[C@@H]1CC[C@@H]2OS(=O)(=O)N)O)OC
OpenEye OEToolkits 1.6.1CC12CCC3c4cc(c(cc4CCC3C1CCC2OS(=O)(=O)N)O)OC
ACDLabs 10.04O=S(=O)(OC4CCC3C2C(c1cc(OC)c(O)cc1CC2)CCC34C)N
FormulaC19 H27 N O5 S
Name(13ALPHA,14BETA,17ALPHA)-3-HYDROXY-2-METHOXYESTRA-1,3,5(10)-TRIEN-17-YL SULFAMATE;
2-METHOXYESTRADIOL 17-O-SULFAMATE
ChEMBLCHEMBL374721
DrugBank
ZINCZINC000029133617
PDB chain2x7s Chain A Residue 1264 [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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PDB2x7s Structures of Human Carbonic Anhydrase II/Inhibitor Complexes Reveal a Second Binding Site for Steroidal and Nonsteroidal Inhibitors.
Resolution1.64 Å
Binding residue
(original residue number in PDB)		N67 I91 Q92 D129 F130 G131
Binding residue
(residue number reindexed from 1)		N64 I87 Q88 D125 F126 G127
Annotation score1
Binding affinityMOAD: Ki=1660nM
PDBbind-CN: -logKd/Ki=5.78,Ki=1660nM
BindingDB: IC50=526nM,Ki=10330nM
Enzymatic activity
Catalytic site (original residue number in PDB) H64 H94 H96 E106 H119 T198
Catalytic site (residue number reindexed from 1) H61 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:2x7s, PDBe:2x7s, PDBj:2x7s
PDBsum2x7s
PubMed20297840
UniProtP00918|CAH2_HUMAN Carbonic anhydrase 2 (Gene Name=CA2)

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