Structure of PDB 6skv Chain A Binding Site BS05

Receptor Information
>6skv Chain A (length=259) Species: 9913 (Bos taurus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SHHWGYGKHNGPEHWHKDFPIANGERQSPVDIDTKAVVQDPALKPLALVY
GEATSRRMVNNGHSFNVEYDDSQDKAVLKDGPLTGTYRLVQFHFHWGSSD
DQGSEHTVDRKKYAAELHLVHWNTKYGDFGTAAQQPDGLAVVGVFLKVGD
ANPALQKVLDALDSIKTKGKSTDFPNFDPGSLLPNVLDYWTYPGSLTTPP
LLESVTWIVLKEPISVSSQQMLKFRTLNFNAEGEPELLMLANWRPAQPLK
NRQVRGFPK
Ligand information
Ligand IDE5Z
InChIInChI=1S/C15H17N5O4S/c16-25(23,24)13-3-1-11(2-4-13)15(22)19-8-6-14(21)18-7-5-12-9-17-10-20-12/h1-4,7,9-10H,5-6,8H2,(H,17,20)(H,19,22)(H2,16,23,24)/b18-7+
InChIKeyLTYZHWDSZIFGNF-CNHKJKLMSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6c1cc(ccc1C(=O)NCCC(=O)/N=C/Cc2cnc[nH]2)S(=O)(=O)N
CACTVS 3.385N[S](=O)(=O)c1ccc(cc1)C(=O)NCCC(=O)N=CCc2[nH]cnc2
OpenEye OEToolkits 2.0.6c1cc(ccc1C(=O)NCCC(=O)N=CCc2cnc[nH]2)S(=O)(=O)N
FormulaC15 H17 N5 O4 S
Name~{N}-[3-[(~{E})-2-(1~{H}-imidazol-5-yl)ethylideneamino]-3-oxidanylidene-propyl]-4-sulfamoyl-benzamide
ChEMBL
DrugBank
ZINC
PDB chain6skv Chain A Residue 1006 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6skv Target diazotransfer reagents to label metalloenzymes
Resolution1.75 Å
Binding residue
(original residue number in PDB)		Y70 V91 H94 H119 F130 L197 T198 T199
Binding residue
(residue number reindexed from 1)		Y69 V90 H93 H118 F129 L196 T197 T198
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) H64 H94 H96 E106 H119 T198
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:0004089 carbonate dehydratase activity
GO:0008270 zinc ion binding
GO:0016829 lyase activity
GO:0018820 cyanamide hydratase activity
GO:0046872 metal ion binding
Biological Process
GO:0006730 one-carbon metabolic process
GO:0015670 carbon dioxide transport
GO:0038166 angiotensin-activated signaling pathway
GO:0044070 regulation of monoatomic anion transport
GO:0051453 regulation of intracellular pH
GO:2001150 positive regulation of dipeptide transmembrane transport
Cellular Component
GO:0005737 cytoplasm
GO:0005886 plasma membrane
GO:0045177 apical part of cell

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:6skv, PDBe:6skv, PDBj:6skv
PDBsum6skv
PubMed
UniProtP00921|CAH2_BOVIN Carbonic anhydrase 2 (Gene Name=CA2)

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