Structure of PDB 3zll Chain B Binding Site BS01

Receptor Information
>3zll Chain B (length=298) Species: 208964 (Pseudomonas aeruginosa PAO1) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
HHHHHMKRKGIILAGGSGTRLHPATLAISKQLLPVYDKPMIYYPLSTLML
AGIREILIISTPQDTPRFQQLLGDGSNWGLDLQYAVQPSPDGLAQAFLIG
ESFIGNDLSALVLGDNLYYGHDFHELLGSASQRQTGASVFAYHVLDPERY
GVVEFDQGGKAISLEEKPLEPKSNYAVTGLYFYDQQVVDIARDLKPSPRG
ELEITDVNRAYLERGQLSVEIMGRGYAWLDTGTHDSLLEAGQFIATLENR
QGLKVACPEEIAYRQKWIDAAQLEKLAAPLAKNGYGQYLKRLLTETVY
Ligand information
Ligand ID4WF
InChIInChI=1S/C11H11N3O3/c12-8-9(15)13-11(17)14(10(8)16)6-7-4-2-1-3-5-7/h1-5,16H,6,12H2,(H,13,15,17)
InChIKeyHTIBHRPLOZXHDY-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.9.2c1ccc(cc1)CN2C(=C(C(=O)NC2=O)N)O
ACDLabs 12.01O=C1C(=C(O)N(C(=O)N1)Cc2ccccc2)N
CACTVS 3.385NC1=C(O)N(Cc2ccccc2)C(=O)NC1=O
FormulaC11 H11 N3 O3
Name5-azanyl-6-oxidanyl-1-(phenylmethyl)pyrimidine-2,4-dione
ChEMBL
DrugBank
ZINCZINC000017083504
PDB chain3zll Chain B Residue 400 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3zll Allosteric competitive inhibitors of the glucose-1-phosphate thymidylyltransferase (RmlA) from Pseudomonas aeruginosa.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		L45 E255 R259
Binding residue
(residue number reindexed from 1)		L50 E260 R264
Annotation score1
Binding affinityMOAD: Kd=0.395uM
BindingDB: IC50=1.14e+3nM
Enzymatic activity
Enzyme Commision number 2.7.7.24: glucose-1-phosphate thymidylyltransferase.
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0008879 glucose-1-phosphate thymidylyltransferase activity
GO:0016779 nucleotidyltransferase activity
GO:0046872 metal ion binding
Biological Process
GO:0009058 biosynthetic process
GO:0009244 lipopolysaccharide core region biosynthetic process
GO:0019305 dTDP-rhamnose biosynthetic process
GO:0045226 extracellular polysaccharide biosynthetic process

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Molecular Function
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Biological Process
External links
PDB RCSB:3zll, PDBe:3zll, PDBj:3zll
PDBsum3zll
PubMed23138692
UniProtQ9HU22

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