Structure of PDB 4azs Chain A Binding Site BS01

Receptor Information
>4azs Chain A (length=442) Species: 562 (Escherichia coli) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DLNTLVSELPEIYQTIFGHPEWDGDAARDCNQRLDLITEQYDNLSRALGR
PLNVLDLGCAQGFFSLSLASKGATIVGIDFQQENINVCRALAEENPDFAA
EFRVGRIEEVIAALEEGEFDLAIGLSVFHHIVHLHGIDEVKRLLSRLADV
TQAVILELAVKEEPFYWGVSQPDDPRELIEQCAFYRLIGEFDTHLSPVPR
PMYLVSNHRVLINDFNQPFQHWQNQPYRSRRYFFGEDYVCKFFYYDMPHG
ILTAEESQRNKYELHNEIKFLTQPPAGFDAPAVLAHGENAQSGWLVMEKL
PGRLLSDMLAAGEEIDREKILGSLLRSLAALEKQGFWHDDVRPWNVMVDA
RQHARLIDFGSIVTTPSWPTNLVQSFFVFVNELFFNLPQPWSNWLYAVWQ
EPVERWNFVLLLALFEKKAKLPSAEQQRGATEQWIIAQETVL
Ligand information
Ligand IDAMP
InChIInChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
InChIKeyUDMBCSSLTHHNCD-KQYNXXCUSA-N
SMILES
SoftwareSMILES
CACTVS 3.370Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(O)=O)[CH](O)[CH]3O
CACTVS 3.370Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]3O
OpenEye OEToolkits 1.7.6c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)N
ACDLabs 12.01O=P(O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
OpenEye OEToolkits 1.7.6c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)O)O)O)N
FormulaC10 H14 N5 O7 P
NameADENOSINE MONOPHOSPHATE
ChEMBLCHEMBL752
DrugBankDB00131
ZINCZINC000003860156
PDB chain4azs Chain A Residue 1474 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4azs Structure of Wbdd; a Bifunctional Kinase and Methyltransferase that Regulates the Chain Length of the O Antigen in Escherichia Coli O9A.
Resolution2.15 Å
Binding residue
(original residue number in PDB)		Q226 P229 Y243 F245 V250 K310 L311 L315 M358 I368
Binding residue
(residue number reindexed from 1)		Q223 P226 Y232 F234 V239 K299 L300 L304 M347 I357
Annotation score4
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:4azs, PDBe:4azs, PDBj:4azs
PDBsum4azs
PubMed22970759
UniProtQ47592|WBDD2_ECOLX O-antigen chain terminator bifunctional methyltransferase/kinase WbdD (Gene Name=wbdD)

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