Structure of PDB 4ax8 Chain A Binding Site BS01

Receptor Information
>4ax8 Chain A (length=450) 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
PMYLVSNHRVLINDFNQPFQHWQNQPYAGAGLAHKRSRRYFFGEDYVCKF
FYYDMPHGILTAEESQRNKYELHNEIKFLTQPPAGFDAPAVLAHGENAQS
GWLVMEKLPGRLLSDMLAAGEEIDREKILGSLLRSLAALEKQGFWHDDVR
PWNVMVDARQHARLIDFGSIVTTPSWPTNLVQSFFVFVNELFFNLPQPWS
NWLYAVWQEPVERWNFVLLLALFEKKAKLPSAEQQRGATEQWIIAQETVL
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 chain4ax8 Chain A Residue 1474 [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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PDB4ax8 Crystallization, Dehydration and Experimental Phasing of Wbdd, a Bifunctional Kinase and Methyltransferase from Escherichia Coli O9A.
Resolution3.0 Å
Binding residue
(original residue number in PDB)		Y16 Q17 R36 G61 A63 D82 F83 N87 R109 I110 E111 L128 S129 V130
Binding residue
(residue number reindexed from 1)		Y13 Q14 R33 G58 A60 D79 F80 N84 R106 I107 E108 L125 S126 V127
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:4ax8, PDBe:4ax8, PDBj:4ax8
PDBsum4ax8
PubMed22993091
UniProtJ7I4B7|WBDD_ECOLX O-antigen chain terminator bifunctional methyltransferase/kinase WbdD (Gene Name=wbdD)

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