Structure of PDB 2qv7 Chain A Binding Site BS02

Receptor Information
>2qv7 Chain A (length=303) Species: 282458 (Staphylococcus aureus subsp. aureus MRSA252) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GSHMMRKRARIIYNPTSGKEQFKRELPDALIKLEKAGYETSAYATEKIGD
ATLEAERAMHENYDVLIAAGGDGTLNEVVNGIAEKPNRPKLGVIPMGTVN
DFGRALHIPNDIMGALDVIIEGHSTKVDIGKMNNRYFINLAAGGQLTQGP
FAYYIKGFEMLPQMKAVDLRIEYDGNVFQGEALLFFLGLTNSMAGFEKLV
PDAKLDDGYFTLIIVEKSNLAELGHIMTLASRGEHTKHPKVIYEKAKAIN
ISSFTDLQLNVDGEYGGKLPANFLNLERHIDVFAPNDIVNEELINNDHVD
DNL
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 chain2qv7 Chain A Residue 500 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2qv7 Analysis of the Staphylococcus aureus DgkB Structure Reveals a Common Catalytic Mechanism for the Soluble Diacylglycerol Kinases.
Resolution2.3 Å
Binding residue
(original residue number in PDB)		N10 T12 T41 E42 I44 G67 G69 T70 E73 G93 T94
Binding residue
(residue number reindexed from 1)		N14 T16 T45 E46 I48 G71 G73 T74 E77 G97 T98
Annotation score5
Binding affinityPDBbind-CN: -logKd/Ki=3.66,Kd=219uM
Enzymatic activity
Enzyme Commision number 2.7.1.107: diacylglycerol kinase (ATP).
Gene Ontology
Molecular Function
GO:0004143 ATP-dependent diacylglycerol kinase activity
GO:0005524 ATP binding
GO:0016301 kinase activity
GO:0042802 identical protein binding
GO:0046872 metal ion binding
Biological Process
GO:0008654 phospholipid biosynthetic process
GO:0016310 phosphorylation
Cellular Component
GO:0005886 plasma membrane

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:2qv7, PDBe:2qv7, PDBj:2qv7
PDBsum2qv7
PubMed18611377
UniProtQ6GFF9|DAGK_STAAR Diacylglycerol kinase (Gene Name=dagK)

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