Structure of PDB 4azw Chain A Binding Site BS02

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 IDSAM
InChIInChI=1S/C15H22N6O5S/c1-27(3-2-7(16)15(24)25)4-8-10(22)11(23)14(26-8)21-6-20-9-12(17)18-5-19-13(9)21/h5-8,10-11,14,22-23H,2-4,16H2,1H3,(H2-,17,18,19,24,25)/t7-,8+,10+,11+,14+,27-/m0/s1
InChIKeyMEFKEPWMEQBLKI-FCKMPRQPSA-N
SMILES
SoftwareSMILES
CACTVS 3.341C[S@@+](CC[C@H](N)C([O-])=O)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23
OpenEye OEToolkits 1.5.0C[S+](CCC(C(=O)[O-])N)CC1C(C(C(O1)n2cnc3c2ncnc3N)O)O
CACTVS 3.341C[S+](CC[CH](N)C([O-])=O)C[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23
OpenEye OEToolkits 1.5.0C[S@@+](CC[C@@H](C(=O)[O-])N)C[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O
ACDLabs 10.04[O-]C(=O)C(N)CC[S+](C)CC3OC(n2cnc1c(ncnc12)N)C(O)C3O
FormulaC15 H22 N6 O5 S
NameS-ADENOSYLMETHIONINE
ChEMBLCHEMBL1235831
DrugBank
ZINC
PDB chain4azw Chain A Residue 1451 [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)		Y16 Q17 R36 G61 A63 D82 F83 Q84 R109 I110 E111 L128 S129 V130
Binding residue
(residue number reindexed from 1)		Y12 Q13 R32 G57 A59 D78 F79 Q80 R105 I106 E107 L124 S125 V126
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
View graph for
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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