Structure of PDB 4itm Chain A Binding Site BS01

Receptor Information
>4itm Chain A (length=315) Species: 224324 (Aquifex aeolicus VF5) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MLRSSLLPFSYLYEKIINFRNTLYDKGFLKIKKLPVPVISVGNLSVGGSG
KTSFVMYLADLLKDKRVCILSRGYKRKSKGTLIVSEYGNLKVSWEEAGDE
PYLMAKLLPHVSVVASEDRYKGGLLALEKLSPEVFILDDGFQHRKLHRDL
NILLLKKKDLKDRLLPAGNLREPLKEIRRADALVLTYQEVEPFEFFTGKP
TFKMFREFCCLLNSDFEEVPFDILKEREVIAFSGLGDNGQFRKVLKNLGI
KVKEFMSFPDHYDYSDFTPEEGEIYLTTPKDLIKLQGYENVFALNFKVKL
EREEKLKKLIYRIFY
Ligand information
Ligand IDATP
InChIInChI=1S/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
InChIKeyZKHQWZAMYRWXGA-KQYNXXCUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=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[P](O)(O)=O)[CH](O)[CH]3O
ACDLabs 10.04O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@](O)(=O)O[P@@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O
FormulaC10 H16 N5 O13 P3
NameADENOSINE-5'-TRIPHOSPHATE
ChEMBLCHEMBL14249
DrugBankDB00171
ZINCZINC000004261765
PDB chain4itm 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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PDB4itm Mechanistic Characterization of the Tetraacyldisaccharide-1-phosphate 4'-Kinase LpxK Involved in Lipid A Biosynthesis.
Resolution2.1994 Å
Binding residue
(original residue number in PDB)		G48 G50 T52 S53 M56 Y187 F296
Binding residue
(residue number reindexed from 1)		G48 G50 T52 S53 M56 Y187 F296
Annotation score5
Binding affinityMOAD: Ki=3.1mM
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:4itm, PDBe:4itm, PDBj:4itm
PDBsum4itm
PubMed23464738
UniProtO67572|LPXK_AQUAE Tetraacyldisaccharide 4'-kinase (Gene Name=lpxK)

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