Structure of PDB 4b4b Chain C Binding Site BS01

Receptor Information
>4b4b Chain C (length=293) Species: 208964 (Pseudomonas aeruginosa PAO1) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MKRKGIILAGGSGTRLHPATLAISKQLLPVYDKPMIYYPLSTLMLAGIRE
ILIISTPQDTPRFQQLLGDGSNWGLDLQYAVQPSPDGLAQAFLIGESFIG
NDLSALVLGDNLYYGHDFHELLGSASQRQTGASVFAYHVLDPERYGVVEF
DQGGKAISLEEKPLEPKSNYAVTGLYFYDQQVVDIARDLKPSPRGELEIT
DVNRAYLERGQLSVEIMGRGYAWLDTGTHDSLLEAGQFIATLENRQGLKV
ACPEEIAYRQKWIDAAQLEKLAAPLAKNGYGQYLKRLLTETVY
Ligand information
Ligand IDGJB
InChIInChI=1S/C12H12N2O3/c15-10-8-11(16)14(12(17)13-10)7-6-9-4-2-1-3-5-9/h1-5H,6-8H2,(H,13,15,17)
InChIKeyMHIKXQXNKSZIGX-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1ccc(cc1)CCN2C(=O)CC(=O)NC2=O
CACTVS 3.370O=C1CC(=O)N(CCc2ccccc2)C(=O)N1
ACDLabs 12.01O=C1N(C(=O)CC(=O)N1)CCc2ccccc2
FormulaC12 H12 N2 O3
Name1-(2-phenylethyl)pyrimidine-2,4,6(1H,3H,5H)-trione
ChEMBL
DrugBank
ZINCZINC000004344385
PDB chain4b4b Chain C Residue 400 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4b4b Allosteric competitive inhibitors of the glucose-1-phosphate thymidylyltransferase (RmlA) from Pseudomonas aeruginosa.
Resolution2.1 Å
Binding residue
(original residue number in PDB)		E255 I256 R259
Binding residue
(residue number reindexed from 1)		E255 I256 R259
Annotation score1
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:4b4b, PDBe:4b4b, PDBj:4b4b
PDBsum4b4b
PubMed23138692
UniProtQ9HU22

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