Structure of PDB 4asj Chain B Binding Site BS01

Receptor Information
>4asj Chain B (length=291) Species: 208964 (Pseudomonas aeruginosa PAO1) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RKGIILAGGSGTRLHPATLAISKQLLPVYDKPMIYYPLSTLMLAGIREIL
IISTPQDTPRFQQLLGDGSNWGLDLQYAVQPSPDGLAQAFLIGESFIGND
LSALVLGDNLYYGHDFHELLGSASQRQTGASVFAYHVLDPERYGVVEFDQ
GGKAISLEEKPLEPKSNYAVTGLYFYDQQVVDIARDLKPSPRGELEITDV
NRAYLERGQLSVEIMGRGYAWLDTGTHDSLLEAGQFIATLENRQGLKVAC
PEEIAYRQKWIDAAQLEKLAAPLAKNGYGQYLKRLLTETVY
Ligand information
Ligand IDN6A
InChIInChI=1S/C18H18N4O4S/c1-21(27(25,26)14-10-6-3-7-11-14)15-16(19)22(18(24)20-17(15)23)12-13-8-4-2-5-9-13/h2-11H,12,19H2,1H3,(H,20,23,24)
InChIKeyNTXAKLDOOQBMCR-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.9.2CN(C1=C(N(C(=O)NC1=O)Cc2ccccc2)N)S(=O)(=O)c3ccccc3
CACTVS 3.385CN(C1=C(N)N(Cc2ccccc2)C(=O)NC1=O)[S](=O)(=O)c3ccccc3
ACDLabs 12.01O=S(=O)(c1ccccc1)N(C2=C(N)N(C(=O)NC2=O)Cc3ccccc3)C
FormulaC18 H18 N4 O4 S
NameN-(6-amino-1-benzyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)-N-methylbenzenesulfonamide
ChEMBLCHEMBL5083837
DrugBank
ZINCZINC000095921415
PDB chain4asj 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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PDB4asj Allosteric competitive inhibitors of the glucose-1-phosphate thymidylyltransferase (RmlA) from Pseudomonas aeruginosa.
Resolution2.25 Å
Binding residue
(original residue number in PDB)		S41 L45 Y113 G115 F118 H119 V250 E255
Binding residue
(residue number reindexed from 1)		S39 L43 Y111 G113 F116 H117 V248 E253
Annotation score1
Binding affinityMOAD: Kd=0.028uM
BindingDB: IC50=73nM
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:4asj, PDBe:4asj, PDBj:4asj
PDBsum4asj
PubMed23138692
UniProtQ9HU22

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