Structure of PDB 4asy Chain B Binding Site BS01

Receptor Information
>4asy Chain B (length=292) Species: 208964 (Pseudomonas aeruginosa PAO1) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KRKGIILAGGSGTRLHPATLAISKQLLPVYDKPMIYYPLSTLMLAGIREI
LIISTPQDTPRFQQLLGDGSNWGLDLQYAVQPSPDGLAQAFLIGESFIGN
DLSALVLGDNLYYGHDFHELLGSASQRQTGASVFAYHVLDPERYGVVEFD
QGGKAISLEEKPLEPKSNYAVTGLYFYDQQVVDIARDLKPSPRGELEITD
VNRAYLERGQLSVEIMGRGYAWLDTGTHDSLLEAGQFIATLENRQGLKVA
CPEEIAYRQKWIDAAQLEKLAAPLAKNGYGQYLKRLLTETVY
Ligand information
Ligand IDN5Y
InChIInChI=1S/C19H18N4O3/c1-22(18(25)14-10-6-3-7-11-14)15-16(20)23(19(26)21-17(15)24)12-13-8-4-2-5-9-13/h2-11H,12,20H2,1H3,(H,21,24,26)
InChIKeySVEXWTOZCLVIEL-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CN(C(=O)c1ccccc1)C2=C(N)N(Cc3ccccc3)C(=O)NC2=O
ACDLabs 12.01O=C(c1ccccc1)N(C2=C(N)N(C(=O)NC2=O)Cc3ccccc3)C
OpenEye OEToolkits 1.9.2CN(C1=C(N(C(=O)NC1=O)Cc2ccccc2)N)C(=O)c3ccccc3
FormulaC19 H18 N4 O3
NameN-(6-amino-1-benzyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)-N-methylbenzamide
ChEMBL
DrugBank
ZINC
PDB chain4asy Chain B Residue 1294 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4asy Allosteric competitive inhibitors of the glucose-1-phosphate thymidylyltransferase (RmlA) from Pseudomonas aeruginosa.
Resolution2.3 Å
Binding residue
(original residue number in PDB)		S41 L45 Y113 G115 V250 E255
Binding residue
(residue number reindexed from 1)		S40 L44 Y112 G114 V249 E254
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=4.22,IC50>60uM
BindingDB: IC50=>6.0e+4nM
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:4asy, PDBe:4asy, PDBj:4asy
PDBsum4asy
PubMed23138692
UniProtQ9HU22

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