Structure of PDB 4lkv Chain A Binding Site BS02

Receptor Information
>4lkv Chain A (length=312) Species: 224324 (Aquifex aeolicus VF5) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SSLLPFSYLYEKIINFRNTLYDKGFLKIKKLPVPVISVGNLSVGGSGKTS
FVMYLADLLKDKRVCILSRGYKRKSKGTLIVSEYGNLKVSWEEAGDEPYL
MAKLLPHVSVVASEDRYKGGLLALEKLSPEVFILDDGFQHRKLHRDLNIL
LLKKKDLKDRLLPAGNLREPLKEIRRADALVLTYQEVEPFEFFTGKPTFK
MFREFCCLLNSDFEEVPFDILKEREVIAFSGLGDNGQFRKVLKNLGIKVK
EFMSFPDHYDYSDFTPEEGEIYLTTPKDLIKLQGYENVFALNFKVKLERE
EKLKKLIYRIFY
Ligand information
Ligand IDLP5
InChIInChI=1S/C34H66NO12P/c1-3-5-7-9-11-13-15-17-19-21-26(37)23-29(39)35-31-33(32(41)28(25-36)45-34(31)47-48(42,43)44)46-30(40)24-27(38)22-20-18-16-14-12-10-8-6-4-2/h26-28,31-34,36-38,41H,3-25H2,1-2H3,(H,35,39)(H2,42,43,44)/t26-,27-,28-,31-,32-,33-,34-/m1/s1
InChIKeyHEHQDWUWJVPREQ-XQJZMFRCSA-N
SMILES
SoftwareSMILES
CACTVS 3.341CCCCCCCCCCC[C@@H](O)CC(=O)N[C@H]1[C@H](O[C@H](CO)[C@@H](O)[C@@H]1OC(=O)C[C@H](O)CCCCCCCCCCC)O[P](O)(O)=O
OpenEye OEToolkits 1.5.0CCCCCCCCCCC[C@H](CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1OP(=O)(O)O)CO)O)OC(=O)C[C@@H](CCCCCCCCCCC)O)O
ACDLabs 10.04O=P(OC1OC(C(O)C(OC(=O)CC(O)CCCCCCCCCCC)C1NC(=O)CC(O)CCCCCCCCCCC)CO)(O)O
OpenEye OEToolkits 1.5.0CCCCCCCCCCCC(CC(=O)NC1C(C(C(OC1OP(=O)(O)O)CO)O)OC(=O)CC(CCCCCCCCCCC)O)O
CACTVS 3.341CCCCCCCCCCC[CH](O)CC(=O)N[CH]1[CH](O[CH](CO)[CH](O)[CH]1OC(=O)C[CH](O)CCCCCCCCCCC)O[P](O)(O)=O
FormulaC34 H66 N O12 P
Name(R)-((2R,3S,4R,5R,6R)-3-HYDROXY-2-(HYDROXYMETHYL)-5-((R)-3-HYDROXYTETRADECANAMIDO)-6-(PHOSPHONOOXY)TETRAHYDRO-2H-PYRAN-4-YL) 3-HYDROXYTETRADECANOATE
ChEMBL
DrugBank
ZINCZINC000058650130
PDB chain4lkv Chain A Residue 403 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4lkv Structural Basis of Lipid Binding for the Membrane-embedded Tetraacyldisaccharide-1-phosphate 4'-Kinase LpxK.
Resolution3.5109 Å
Binding residue
(original residue number in PDB)		R72 H143
Binding residue
(residue number reindexed from 1)		R69 H140
Annotation score3
Enzymatic activity
Enzyme Commision number 2.7.1.130: tetraacyldisaccharide 4'-kinase.
Gene Ontology
Molecular Function
GO:0005524 ATP binding
GO:0009029 tetraacyldisaccharide 4'-kinase activity
GO:0016301 kinase activity
Biological Process
GO:0009244 lipopolysaccharide core region biosynthetic process
GO:0009245 lipid A 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:4lkv, PDBe:4lkv, PDBj:4lkv
PDBsum4lkv
PubMed25023290
UniProtO67572|LPXK_AQUAE Tetraacyldisaccharide 4'-kinase (Gene Name=lpxK)

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