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Structure of PDB 6oe1 Chain A Binding Site BS02

Receptor Information >6oe1 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 ID M8V InChI InChI=1S/C16H20N4O5S/c17-26(24,25)12-6-4-11(5-7-12)18-13(21)10-20-14(22)16(19-15(20)23)8-2-1-3-9-16/h4-7H,1-3,8-10H2,(H,18,21)(H,19,23)(H2,17,24,25) InChIKey KZSVRJBEJFDDMB-UHFFFAOYSA-N SMILES Software SMILES OpenEye OEToolkits 2.0.7 c1cc(ccc1NC(=O)CN2C(=O)C3(CCCCC3)NC2=O)S(=O)(=O)N ACDLabs 12.01 c1cc(ccc1NC(CN3C(C2(CCCCC2)NC3=O)=O)=O)S(N)(=O)=O CACTVS 3.385 N[S](=O)(=O)c1ccc(NC(=O)CN2C(=O)NC3(CCCCC3)C2=O)cc1 Formula C16 H20 N4 O5 S Name 2-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)-N-(4-sulfamoylphenyl)acetamide ChEMBL CHEMBL4541654 DrugBank ZINC ZINC000003271919 PDB chain 6oe1 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 6oe1 Benzensulfonamides bearing spyrohydantoin moieties act as potent inhibitors of human carbonic anhydrases II and VII and show neuropathic pain attenuating effects. Resolution 1.45 Å Binding residue (original residue number in PDB) H94 H96 H119 F131 L198 T199 T200 Binding residue (residue number reindexed from 1) H92 H94 H117 F128 L195 T196 T197 Annotation score 1 Binding affinity MOAD: Ki=3.1nM PDBbind-CN: -logKd/Ki=8.51,Ki=3.1nM

Enzymatic activity Catalytic site (original residue number in PDB) H64 H94 H96 E106 H119 T199 Catalytic site (residue number reindexed from 1) H62 H92 H94 E104 H117 T196 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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