Structure of PDB 7orp Chain AAA Binding Site BS03

Receptor Information
>7orp Chain AAA (length=257) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
HWGYGKHNGPEHWHKDFPIAKGERQSPVDIDTHTAKYDPSLKPLSVSYDQ
ATSLRILNNGHAFNVEFDDSQDKAVLKGGPLDGTYRLIQFHFHWGSLDGQ
GSEHTVDKKKYAAELHLVHWNTKYGDFGKAVQQPDGLAVLGIFLKVGSAK
PGLQKVVDVLDSIKTKGKSADFTNFDPRGLLPESLDYWTYPGSLTTPPLL
ECVTWIVLKEPISVSSEQVLKFRKLNFNGEGEPEELMVDNWRPAQPLKNR
QIKASFK
Ligand information
Ligand ID0I6
InChIInChI=1S/C18H23NO6SSeTe/c1-23-16-8-15(9-17(24-2)18(16)25-3)28-11-12(20)10-27-14-6-4-13(5-7-14)26(19,21)22/h4-9,12,20H,10-11H2,1-3H3,(H2,19,21,22)/t12-/m1/s1
InChIKeyWMOBOLCMHUIFRY-GFCCVEGCSA-N
SMILES
SoftwareSMILES
CACTVS 3.385COc1cc([Te]C[CH](O)C[Se]c2ccc(cc2)[S](N)(=O)=O)cc(OC)c1OC
CACTVS 3.385COc1cc([Te]C[C@H](O)C[Se]c2ccc(cc2)[S](N)(=O)=O)cc(OC)c1OC
OpenEye OEToolkits 2.0.7COc1cc(cc(c1OC)OC)[Te]CC(C[Se]c2ccc(cc2)S(=O)(=O)N)O
OpenEye OEToolkits 2.0.7COc1cc(cc(c1OC)OC)[Te]C[C@@H](C[Se]c2ccc(cc2)S(=O)(=O)N)O
FormulaC18 H23 N O6 S Se Te
Name4-[(2R)-2-oxidanyl-3-(3,4,5-trimethylphenyl)tellanyl-propyl]selanylbenzenesulfonamide;
4-((3-(butylselanyl)-2-hydroxypropyl)selanyl)benzenesulfonamide
ChEMBL
DrugBank
ZINC
PDB chain7orp Chain AAA Residue 304 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7orp Chalcogenides-incorporating carbonic anhydrase inhibitors concomitantly reverted oxaliplatin-induced neuropathy and enhanced antiproliferative action.
Resolution1.43 Å
Binding residue
(original residue number in PDB)		R182 G183
Binding residue
(residue number reindexed from 1)		R178 G179
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:7orp, PDBe:7orp, PDBj:7orp
PDBsum7orp
PubMed34507012
UniProtP00918|CAH2_HUMAN Carbonic anhydrase 2 (Gene Name=CA2)

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