Structure of PDB 4azw Chain A Binding Site BS01
Receptor Information
>4azw Chain A (length=413) Species:
562
(Escherichia coli) [
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LNTLVSELPEIYQTIFGHPEWDGDAARDCNQRLDLITEQYDNLSRALGRP
LNVLDLGCAQGFFSLSLASKGATIVGIDFQQENINVCRALAEENPDFAAE
FRVGRIEEVIAALEEGEFDLAIGLSVFHHIVHLHGIDEVKRLLSRLADVT
QAVILELAVKEEPFYWGVSQPDDPRELIEQCAFYRLIGEFDRPMYLVSNH
RVLINDFNQPFQHWQNQPYAGAGLAHKRSRRYFFGEDYVCKFFYYDMPHG
ILTAEESQRNKHELHNEIKFLTQPPAGFDAPAVLAHGENAQSGWLVMEKL
PGRLLSDMLAAGEEIDREKILGSLLRSLAALEKKGFWHDDVRPWNVMVDA
RQHARLIDFGSIVTTPTNLVQSFFVFVNELFLPQPWSNWLYAVWQEPVER
WNFALLLALFEKK
Ligand information
Ligand ID
ATP
InChI
InChI=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
InChIKey
ZKHQWZAMYRWXGA-KQYNXXCUSA-N
SMILES
Software
SMILES
OpenEye OEToolkits 1.5.0
c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)N
CACTVS 3.341
Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O
ACDLabs 10.04
O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
OpenEye OEToolkits 1.5.0
c1nc(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 3.341
Nc1ncnc2n(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
Formula
C10 H16 N5 O13 P3
Name
ADENOSINE-5'-TRIPHOSPHATE
ChEMBL
CHEMBL14249
DrugBank
DB00171
ZINC
ZINC000004261765
PDB chain
4azw Chain A Residue 1450 [
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Receptor-Ligand Complex Structure
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PDB
4azw
Structure of Wbdd; a Bifunctional Kinase and Methyltransferase that Regulates the Chain Length of the O Antigen in Escherichia Coli O9A.
Resolution
2.47 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 score
5
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
View graph for
Biological Process
External links
PDB
RCSB:4azw
,
PDBe:4azw
,
PDBj:4azw
PDBsum
4azw
PubMed
22970759
UniProt
Q47592
|WBDD2_ECOLX O-antigen chain terminator bifunctional methyltransferase/kinase WbdD (Gene Name=wbdD)
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