Structure of PDB 4arw Chain C Binding Site BS01

Receptor Information
>4arw Chain C (length=289) 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
GGKAISLEEKPLEPKSNYAVTGLYFYDQQVVDIARDLKPSGELEITDVNR
AYLERGQLSVEIMGRGYAWLDTGTHDSLLEAGQFIATLENRQGLKVACPE
EIAYRQKWIDAAQLEKLAAPLAKNGYGQYLKRLLTETVY
Ligand information
Ligand IDHNR
InChIInChI=1S/C15H20N4O4S/c1-3-4-10-19-13(16)12(14(20)17-15(19)21)18(2)24(22,23)11-8-6-5-7-9-11/h5-9H,3-4,10,16H2,1-2H3,(H,17,20,21)
InChIKeyBDLSZMGNNJOQJF-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.9.2CCCCN1C(=C(C(=O)NC1=O)N(C)S(=O)(=O)c2ccccc2)N
CACTVS 3.385CCCCN1C(=O)NC(=O)C(=C1N)N(C)[S](=O)(=O)c2ccccc2
ACDLabs 12.01O=S(=O)(c1ccccc1)N(C2=C(N)N(C(=O)NC2=O)CCCC)C
FormulaC15 H20 N4 O4 S
NameN-(6-AMINO-1-BUTYL-2,4-DIOXO-1,2,3,4-TETRAHYDROPYRIMIDIN-5-YL)-N-METHYL-BENZENESULFONAMIDE
ChEMBL
DrugBank
ZINCZINC000014140848
PDB chain4arw 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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PDB4arw Allosteric competitive inhibitors of the glucose-1-phosphate thymidylyltransferase (RmlA) from Pseudomonas aeruginosa.
Resolution2.204 Å
Binding residue
(original residue number in PDB)		S41 L45 Y113 Y114 G115 V250 A251 E255
Binding residue
(residue number reindexed from 1)		S39 L43 Y111 Y112 G113 V246 A247 E251
Annotation score1
Binding affinityMOAD: Kd=0.074uM
BindingDB: IC50=2.1e+2nM
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:4arw, PDBe:4arw, PDBj:4arw
PDBsum4arw
PubMed23138692
UniProtQ9HU22

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