Structure of PDB 5fu0 Chain B Binding Site BS01

Receptor Information
>5fu0 Chain B (length=293) Species: 287 (Pseudomonas aeruginosa) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MKRKGIILAGGSGTRLHPATLAISKQLLPVYDKPMIYYPLSTLMLAGIRE
ILIISTPQDTPRFQQLLGDGSNWGLDLQYAVQPSPDGLAQAFLIGESFIG
NDLSALVLGDNLYYGHDFHELLGSASQRQTGASVFAYHVLDPERYGVVEF
DQGGKAISLEEKPLEPKSNYAVTGLYFYDQQVVDIARDLKPSPRGELEIT
DVNRAYLERGQLSVEIMGRGYAWLDTGTHDSLLEAGQFIATLENRQGLKV
ACPEEIAYRQKWIDAAQLEKLAAPLAKNGYGQYLKRLLTETVY
Ligand information
Ligand IDFKH
InChIInChI=1S/C19H20N4O4S/c1-13-7-6-8-14(11-13)12-23-17(20)16(18(24)21-19(23)25)22(2)28(26,27)15-9-4-3-5-10-15/h3-11H,12,20H2,1-2H3,(H,21,24,25)
InChIKeyRDABNCDTRJGKTF-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6Cc1cccc(c1)CN2C(=C(C(=O)NC2=O)N(C)S(=O)(=O)c3ccccc3)N
CACTVS 3.385CN(C1=C(N)N(Cc2cccc(C)c2)C(=O)NC1=O)[S](=O)(=O)c3ccccc3
FormulaC19 H20 N4 O4 S
NameN-(6-AMINO-1-(3-METHYLBENZYL)-2,4-DIOXO-1,2,3,4-TETRAHYDROPYRIMIDIN-5-YL)-N-METHYLBENZENESULFONAMIDE
ChEMBL
DrugBank
ZINCZINC000584905582
PDB chain5fu0 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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PDB5fu0 Allosteric Competitive Inhibitors of the Glucose-1-Phosphate Thymidylyltransferase (Rmla) from Pseudomonas Aeruginosa.
Resolution1.9 Å
Binding residue
(original residue number in PDB)		S41 L45 Y113 Y114 G115 H119 V250 A251 E255 R259
Binding residue
(residue number reindexed from 1)		S41 L45 Y113 Y114 G115 H119 V250 A251 E255 R259
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:5fu0, PDBe:5fu0, PDBj:5fu0
PDBsum5fu0
PubMed
UniProtQ9HU22

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