Structure of PDB 4i1v Chain B Binding Site BS01

Receptor Information
>4i1v Chain B (length=202) Species: 269482 (Burkholderia vietnamiensis G4) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
HMYAIGLTGGIGSGKTTVADLFAARGASLVDTDLIAHRITAPAGLAMPAI
EQTFGPAFVAADGSLDRARMRALIFSDEDARRRLEAITHPLIRAETEREA
RDAQGPYVIFVVPLLVESRNWKARCDRVLVVDCPVDTQIARVMQRNGFTR
EQVEAIIARQATREARLAAADDVIVNDAATPDALAVQVDALHQRYLAFAA
AK
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 chain4i1v Chain B Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4i1v Crystal structure of a dephospho-CoA kinase from Burkholderia vietnamiensis bound to ADP
Resolution2.6 Å
Binding residue
(original residue number in PDB)		G11 G13 K14 T15 T16 R140 R144 N175 A177 A178 T179 P180
Binding residue
(residue number reindexed from 1)		G12 G14 K15 T16 T17 R141 R145 N176 A178 A179 T180 P181
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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Cellular Component
External links
PDB RCSB:4i1v, PDBe:4i1v, PDBj:4i1v
PDBsum4i1v
PubMed
UniProtA4JBA9

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