Structure of PDB 4azw Chain A Binding Site BS01

Receptor Information
>4azw Chain A (length=413) Species: 562 (Escherichia coli) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LNTLVSELPEIYQTIFGHPEWDGDAARDCNQRLDLITEQYDNLSRALGRP
LNVLDLGCAQGFFSLSLASKGATIVGIDFQQENINVCRALAEENPDFAAE
FRVGRIEEVIAALEEGEFDLAIGLSVFHHIVHLHGIDEVKRLLSRLADVT
QAVILELAVKEEPFYWGVSQPDDPRELIEQCAFYRLIGEFDRPMYLVSNH
RVLINDFNQPFQHWQNQPYAGAGLAHKRSRRYFFGEDYVCKFFYYDMPHG
ILTAEESQRNKHELHNEIKFLTQPPAGFDAPAVLAHGENAQSGWLVMEKL
PGRLLSDMLAAGEEIDREKILGSLLRSLAALEKKGFWHDDVRPWNVMVDA
RQHARLIDFGSIVTTPTNLVQSFFVFVNELFLPQPWSNWLYAVWQEPVER
WNFALLLALFEKK
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 chain4azw Chain A Residue 1450 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB4azw Structure of Wbdd; a Bifunctional Kinase and Methyltransferase that Regulates the Chain Length of the O Antigen in Escherichia Coli O9A.
Resolution2.47 Å
Binding residue
(original residue number in PDB)
P229 H237 R241 Y243 K252 M308 K310 L311 I368 D369
Binding residue
(residue number reindexed from 1)
P218 H226 R230 Y232 K241 M297 K299 L300 I357 D358
Annotation score5
Enzymatic activity
Enzyme Commision number 2.1.1.294: 3-O-phospho-polymannosyl GlcNAc-diphospho-ditrans,octacis-undecaprenol 3-phospho-methyltransferase.
2.7.1.181: polymannosyl GlcNAc-diphospho-ditrans,octacis-undecaprenol kinase.
Gene Ontology
Molecular Function
GO:0004672 protein kinase activity
GO:0005524 ATP binding
Biological Process
GO:0006468 protein phosphorylation

View graph for
Molecular Function

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Biological Process
External links
PDB RCSB:4azw, PDBe:4azw, PDBj:4azw
PDBsum4azw
PubMed22970759
UniProtQ47592|WBDD2_ECOLX O-antigen chain terminator bifunctional methyltransferase/kinase WbdD (Gene Name=wbdD)

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