Structure of PDB 3oy0 Chain A Binding Site BS02

Receptor Information

>3oy0 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
ATSLRILNNGHAFNVEFDDSQDKAVLKGGPLDGTYRLIQFHFHWGSLDGQ
GSEHTVDKKKYAAELHLVHWNTKYGDFGKAVQQPDGLAVLGIFLKVGSAK
PGLQKVVDVLDSIKTKGKSADFTNFDPRGLLPESLDYWTYPGSLTTPPLL
ECVTWIVLKEPISVSSEQVLKFRKLNFNGEGEPEELMVDNWRPAQPLKNR
QIKASFK

Ligand information

Ligand ID

OY0

InChI

InChI=1S/C15H24N2O3S/c1-5-6-13(15(2,3)4)14(18)17-11-7-9-12(10-8-11)21(16,19)20/h7-10,13H,5-6H2,1-4H3,(H,17,18)(H2,16,19,20)/t13-/m1/s1

InChIKey

WYSWMHFXVFMYFI-CYBMUJFWSA-N

SMILES

Software	SMILES
CACTVS 3.370	CCC[CH](C(=O)Nc1ccc(cc1)[S](N)(=O)=O)C(C)(C)C
CACTVS 3.370	CCC[C@H](C(=O)Nc1ccc(cc1)[S](N)(=O)=O)C(C)(C)C
OpenEye OEToolkits 1.7.0	CCC[C@H](C(=O)Nc1ccc(cc1)S(=O)(=O)N)C(C)(C)C
OpenEye OEToolkits 1.7.0	CCCC(C(=O)Nc1ccc(cc1)S(=O)(=O)N)C(C)(C)C
ACDLabs 12.01	O=S(=O)(N)c1ccc(NC(=O)C(CCC)C(C)(C)C)cc1

Formula

C15 H24 N2 O3 S

Name

(2S)-2-tert-butyl-N-(4-sulfamoylphenyl)pentanamide

PDB chain

3oy0 Chain A Residue 263 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure

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Structure summary

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PDB	3oy0 Anticonvulsant 4-aminobenzenesulfonamide derivatives with branched-alkylamide moieties: X-ray crystallography and inhibition studies of human carbonic anhydrase isoforms I, II, VII, and XIV.
Resolution	1.6 Å
Binding residue (original residue number in PDB)	H94 H96 H119 F131 L198 T199 T200
Binding residue (residue number reindexed from 1)	H91 H93 H116 F127 L194 T195 T196
Annotation score	1
Binding affinity	MOAD: Ki=10.1nM PDBbind-CN: -logKd/Ki=8.00,Ki=10.1nM BindingDB: Ki=10.1nM

Enzymatic activity

Catalytic site (original residue number in PDB)	H64 H94 H96 E106 H119 T199
Catalytic site (residue number reindexed from 1)	H61 H91 H93 E103 H116 T195
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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External links

PDB	RCSB:3oy0, PDBe:3oy0, PDBj:3oy0
PDBsum	3oy0
PubMed	21506569
UniProt	P00918\|CAH2_HUMAN Carbonic anhydrase 2 (Gene Name=CA2)

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