Structure of PDB 4azt Chain A Binding Site BS02

Receptor Information
>4azt Chain A (length=435) 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
PMYLVSNHRVLINDFNQPFQHWQNRSRRYFFGEDYVCKFFYYDMPHGILT
AEESQRNKYELHNEIKFLTQPPAGFDAPAVLAHGENAQSGWLVMEKLPGR
LLSDMLAAGEEIDREKILGSLLRSLAALEKQGFWHDDVRPWNVMVDARQH
ARLIDFGSIVTTSWPTNLVQSFFVFVNELFNLPQPWSNWLYAVWQEPVER
WNFVLLLALFEKKAKLPSAEQQRGATEQWIIAQET
Ligand information
Ligand IDLY2
InChIInChI=1S/C19H17NO3/c21-17-13-18(20-9-11-22-12-10-20)23-19-15(7-4-8-16(17)19)14-5-2-1-3-6-14/h1-8,13H,9-12H2
InChIKeyCZQHHVNHHHRRDU-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1ccc(cc1)c2cccc3c2OC(=CC3=O)N4CCOCC4
ACDLabs 10.04
CACTVS 3.341		O=C1C=C(Oc2c1cccc2c3ccccc3)N4CCOCC4
FormulaC19 H17 N O3
Name2-MORPHOLIN-4-YL-7-PHENYL-4H-CHROMEN-4-ONE;
2-(4-MORPHOLINYL)-8-PHENYL-4H-1-BENZOPYRAN-4-ONE
ChEMBLCHEMBL98350
DrugBankDB02656
ZINCZINC000000006014
PDB chain4azt Chain A Residue 1483 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB4azt Structure of Wbdd; a Bifunctional Kinase and Methyltransferase that Regulates the Chain Length of the O Antigen in Escherichia Coli O9A.
Resolution2.34 Å
Binding residue
(original residue number in PDB)		Y243 F245 V250 L311 M358
Binding residue
(residue number reindexed from 1)		Y229 F231 V236 L297 M344
Annotation score1
Binding affinityMOAD: ic50=68uM
PDBbind-CN: -logKd/Ki=4.17,IC50=68uM
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:4azt, PDBe:4azt, PDBj:4azt
PDBsum4azt
PubMed22970759
UniProtQ47592|WBDD2_ECOLX O-antigen chain terminator bifunctional methyltransferase/kinase WbdD (Gene Name=wbdD)

[Back to BioLiP]