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Structure of PDB 6odz Chain A Binding Site BS03

Receptor Information >6odz Chain A (length=259) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure] SHHWGYGKHNGPEHWHKDFPIAKGERQSPVDIDTHTAKYDPSLKPLSVSY DQATSLRILNNGHAFNVEFDDSQDKAVLKGGPLDGTYRLIQFHFHWGSLD GQGSEHTVDKKKYAAELHLVHWNTKYGDFGKAVQQPDGLAVLGIFLKVGS AKPGLQKVVDVLDSIKTKGKSADFTNFDPRGLLPESLDYWTYPGSLTTPP LLECVTWIVLKEPISVSSEQVLKFRKLNFNGEGEPEELMVDNWRPAQPLK NRQIKASFK

Ligand information Ligand ID M8J InChI InChI=1S/C15H18N4O5S/c16-25(23,24)11-5-3-10(4-6-11)17-12(20)9-19-13(21)15(18-14(19)22)7-1-2-8-15/h3-6H,1-2,7-9H2,(H,17,20)(H,18,22)(H2,16,23,24) InChIKey PWGCLXASZRXSOJ-UHFFFAOYSA-N SMILES Software SMILES OpenEye OEToolkits 2.0.7 c1cc(ccc1NC(=O)CN2C(=O)C3(CCCC3)NC2=O)S(=O)(=O)N CACTVS 3.385 N[S](=O)(=O)c1ccc(NC(=O)CN2C(=O)NC3(CCCC3)C2=O)cc1 ACDLabs 12.01 c1cc(ccc1NC(CN3C(C2(CCCC2)NC3=O)=O)=O)S(N)(=O)=O Formula C15 H18 N4 O5 S Name 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)-N-(4-sulfamoylphenyl)acetamide ChEMBL CHEMBL4435918 DrugBank ZINC PDB chain 6odz Chain A Residue 303 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure Global view Local view Structure summary [Spin on] [Spin off] [Reset] [High quality] [Low quality] [White background] [Black background] [Spin on] [Spin off] [Reset] [High quality] [Low quality] [White background] [Black background] PDB 6odz Benzensulfonamides bearing spyrohydantoin moieties act as potent inhibitors of human carbonic anhydrases II and VII and show neuropathic pain attenuating effects. Resolution 1.3 Å Binding residue (original residue number in PDB) H4 H15 W16 D19 Binding residue (residue number reindexed from 1) H3 H14 W15 D18 Annotation score 1 Binding affinity MOAD: Ki=0.7nM PDBbind-CN: -logKd/Ki=9.15,Ki=0.7nM

Enzymatic activity Catalytic site (original residue number in PDB) H64 H94 H96 E106 H119 T199 Catalytic site (residue number reindexed from 1) H63 H93 H95 E105 H118 T197 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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