Structure of PDB 1vht Chain B Binding Site BS01

Receptor Information
>1vht Chain B (length=208) Species: 562 (Escherichia coli) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SLRYIVALTGGIGSGKSTVANAFADLGINVIDADIIARQVVEPGAPALHA
IADHFGANMIAADGTLQRRALRERIFANPEEKNWLNALLHPLIQQETQHQ
IQQATSPYVLWVVPLLVENSLYKKANRVLVVDVSPETQLKRTMQRDDVTR
EHVEQILAAQATREARLAVADDVIDNNGAPDAIASDVARLHAHYLQLASQ
FVSQEKPE
Ligand information
Ligand IDBA3
InChIInChI=1S/C20H27N10O16P3/c21-15-9-17(25-3-23-15)29(5-27-9)19-13(33)11(31)7(43-19)1-41-47(35,36)45-49(39,40)46-48(37,38)42-2-8-12(32)14(34)20(44-8)30-6-28-10-16(22)24-4-26-18(10)30/h3-8,11-14,19-20,31-34H,1-2H2,(H,35,36)(H,37,38)(H,39,40)(H2,21,23,25)(H2,22,24,26)/t7-,8-,11-,12-,13-,14-,19-,20-/m1/s1
InChIKeyQCICUPZZLIQAPA-XPWFQUROSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)n5cnc6c5ncnc6N)O)O)O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(=O)OC[CH]4O[CH]([CH](O)[CH]4O)n5cnc6c(N)ncnc56)[CH](O)[CH]3O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@@](=O)(O)OP(=O)(O)O[P@](=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)n5cnc6c5ncnc6N)O)O)O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@](O)(=O)O[P@@](O)(=O)O[P@@](O)(=O)OC[C@H]4O[C@H]([C@H](O)[C@@H]4O)n5cnc6c(N)ncnc56)[C@@H](O)[C@H]3O
FormulaC20 H27 N10 O16 P3
NameBIS(ADENOSINE)-5'-TRIPHOSPHATE
ChEMBLCHEMBL407938
DrugBankDB01690
ZINCZINC000008220358
PDB chain1vht Chain B Residue 218 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1vht Structural analysis of a set of proteins resulting from a bacterial genomics project
Resolution1.59 Å
Binding residue
(original residue number in PDB)		I11 G12 G14 K15 S16 T17 R140 R144 D145 N175 G177 P179
Binding residue
(residue number reindexed from 1)		I12 G13 G15 K16 S17 T18 R141 R145 D146 N176 G178 P180
Annotation score4
Enzymatic activity
Enzyme Commision number 2.7.1.24: dephospho-CoA kinase.
Gene Ontology
Molecular Function
GO:0004140 dephospho-CoA kinase activity
GO:0005524 ATP binding
GO:0016301 kinase activity
Biological Process
GO:0015937 coenzyme A biosynthetic process
GO:0016310 phosphorylation
Cellular Component
GO:0005737 cytoplasm

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:1vht, PDBe:1vht, PDBj:1vht
PDBsum1vht
PubMed16021622
UniProtP0A6I9|COAE_ECOLI Dephospho-CoA kinase (Gene Name=coaE)

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