Structure of PDB 4ehy Chain A Binding Site BS01

Receptor Information
>4ehy Chain A (length=307) Species: 224324 (Aquifex aeolicus VF5) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
FSYLYEKIINFRNTLYDKGFLKIKKLPVPVISVGNLSVGGSGKTSFVMYL
ADLLKDKRVCILSRGYKRKSKGTLIVSEYGNLKVSWEEAGDEPYLMAKLL
PHVSVVASEDRYKGGLLALEKLSPEVFILDDGFQHRKLHRDLNILLLKKK
DLKDRLLPAGNLREPLKEIRRADALVLTYQEVEPFEFFTGKPTFKMFREF
CCLLNSDFEEVPFDILKEREVIAFSGLGDNGQFRKVLKNLGIKVKEFMSF
PDHYDYSDFTPEEGEIYLTTPKDLIKLQGYENVFALNFKVKLEREEKLKK
LIYRIFY
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 chain4ehy Chain A Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4ehy Crystal structure of LpxK, the 4'-kinase of lipid A biosynthesis and atypical P-loop kinase functioning at the membrane interface.
Resolution2.199 Å
Binding residue
(original residue number in PDB)		G48 S49 K51 T52 S53 R206 F208 L235 G236 Q240 F241 T278 P279 K280 F296
Binding residue
(residue number reindexed from 1)		G40 S41 K43 T44 S45 R198 F200 L227 G228 Q232 F233 T270 P271 K272 F288
Annotation score5
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:4ehy, PDBe:4ehy, PDBj:4ehy
PDBsum4ehy
PubMed22826246
UniProtO67572|LPXK_AQUAE Tetraacyldisaccharide 4'-kinase (Gene Name=lpxK)

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