Structure of PDB 5fye Chain A Binding Site BS01

Receptor Information
>5fye Chain A (length=296) Species: 287 (Pseudomonas aeruginosa) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
HHHHKRKGIILAGGSGTRLHPATLAISKQLLPVYDKPMIYYPLSTLMLAG
IREILIISTPQDTPRFQQLLGDGSNWGLDLQYAVQPSPDGLAQAFLIGES
FIGNDLSALVLGDNLYYGHDFHELLGSASQRQTGASVFAYHVLDPERYGV
VEFDQGGKAISLEEKPLEPKSNYAVTGLYFYDQQVVDIARDLKPSPRGEL
EITDVNRAYLERGQLSVEIMGRGYAWLDTGTHDSLLEAGQFIATLENRQG
LKVACPEEIAYRQKWIDAAQLEKLAAPLAKNGYGQYLKRLLTETVY
Ligand information
Ligand IDLD6
InChIInChI=1S/C18H17FN4O4S/c1-22(28(26,27)14-8-3-2-4-9-14)15-16(20)23(18(25)21-17(15)24)11-12-6-5-7-13(19)10-12/h2-10H,11,20H2,1H3,(H,21,24,25)
InChIKeyUTULDMQEJDMUBS-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6CN(C1=C(N(C(=O)NC1=O)Cc2cccc(c2)F)N)S(=O)(=O)c3ccccc3
CACTVS 3.385CN(C1=C(N)N(Cc2cccc(F)c2)C(=O)NC1=O)[S](=O)(=O)c3ccccc3
FormulaC18 H17 F N4 O4 S
NameN-(6-Amino-1-(3-fluorobenzyl)-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)-N-methylbenzenesulfonamide
ChEMBL
DrugBank
ZINC
PDB chain5fye 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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PDB5fye Allosteric Competitive Inhibitors of the Glucose-1-Phosphate Thymidylyltransferase (Rmla) from Pseudomonas Aeruginosa.
Resolution2.4 Å
Binding residue
(original residue number in PDB)		S41 L45 Y113 G115 V250 A251 E255 R259
Binding residue
(residue number reindexed from 1)		S44 L48 Y116 G118 V253 A254 E258 R262
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

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:5fye, PDBe:5fye, PDBj:5fye
PDBsum5fye
PubMed
UniProtQ9HU22

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