Structure of PDB 4b3u Chain A Binding Site BS01

Receptor Information
>4b3u Chain A (length=299) Species: 208964 (Pseudomonas aeruginosa PAO1) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
HHHHHHMKRKGIILAGGSGTRLHPATLAISKQLLPVYDKPMIYYPLSTLM
LAGIREILIISTPQDTPRFQQLLGDGSNWGLDLQYAVQPSPDGLAQAFLI
GESFIGNDLSALVLGDNLYYGHDFHELLGSASQRQTGASVFAYHVLDPER
YGVVEFDQGGKAISLEEKPLEPKSNYAVTGLYFYDQQVVDIARDLKPSPR
GELEITDVNRAYLERGQLSVEIMGRGYAWLDTGTHDSLLEAGQFIATLEN
RQGLKVACPEEIAYRQKWIDAAQLEKLAAPLAKNGYGQYLKRLLTETVY
Ligand information
Ligand IDNWL
InChIInChI=1S/C13H16N4O2/c1-2-15-10-11(14)17(13(19)16-12(10)18)8-9-6-4-3-5-7-9/h3-7,15H,2,8,14H2,1H3,(H,16,18,19)
InChIKeyDHIDSSFRXLUFLN-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=C1C(=C(N)N(C(=O)N1)Cc2ccccc2)NCC
CACTVS 3.370CCNC1=C(N)N(Cc2ccccc2)C(=O)NC1=O
OpenEye OEToolkits 1.7.6CCNC1=C(N(C(=O)NC1=O)Cc2ccccc2)N
FormulaC13 H16 N4 O2
Name6-amino-1-benzyl-5-(ethylamino)pyrimidine-2,4(1H,3H)-dione
ChEMBL
DrugBank
ZINCZINC000003276805
PDB chain4b3u Chain A Residue 400 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4b3u Allosteric competitive inhibitors of the glucose-1-phosphate thymidylyltransferase (RmlA) from Pseudomonas aeruginosa.
Resolution1.8 Å
Binding residue
(original residue number in PDB)		L45 E255 I256 R259 Q260
Binding residue
(residue number reindexed from 1)		L51 E261 I262 R265 Q266
Annotation score1
Binding affinityMOAD: ic50=4.7uM
PDBbind-CN: -logKd/Ki=5.33,IC50=4.7uM
BindingDB: IC50=4.7e+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

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:4b3u, PDBe:4b3u, PDBj:4b3u
PDBsum4b3u
PubMed23138692
UniProtQ9HU22

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