Structure of PDB 1vhl Chain A Binding Site BS01

Receptor Information
>1vhl Chain A (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 IDADP
InChIInChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
InChIKeyXTWYTFMLZFPYCI-KQYNXXCUSA-N
SMILES
SoftwareSMILES
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)O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O
ACDLabs 10.04O=P(O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
CACTVS 3.341Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)O)O)N
FormulaC10 H15 N5 O10 P2
NameADENOSINE-5'-DIPHOSPHATE
ChEMBLCHEMBL14830
DrugBankDB16833
ZINCZINC000012360703
PDB chain1vhl Chain A Residue 217 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1vhl Structural analysis of a set of proteins resulting from a bacterial genomics project
Resolution1.65 Å
Binding residue
(original residue number in PDB)		G12 S13 G14 K15 S16 T17 R140 R144 N175 P179
Binding residue
(residue number reindexed from 1)		G13 S14 G15 K16 S17 T18 R141 R145 N176 P180
Annotation score5
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:1vhl, PDBe:1vhl, PDBj:1vhl
PDBsum1vhl
PubMed16021622
UniProtP0A6I9|COAE_ECOLI Dephospho-CoA kinase (Gene Name=coaE)

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