Structure of PDB 4b4g Chain C Binding Site BS01

Receptor Information
>4b4g Chain C (length=291) Species: 208964 (Pseudomonas aeruginosa PAO1) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MKRKGIILAGGSGTRLHPATLAISKQLLPVYDKPMIYYPLSTLMLAGIRE
ILIISTPQDTPRFQQLLGDGSNWGLDLQYAVQPSPDGLAQAFLIGESFIG
NDLSALVLGDNLYYGHDFHELLGSASQRQTGASVFAYHVLDPERYGVVEF
DQGGKAISLEEKPLEPKSNYAVTGLYFYDQQVVDIARDLKPSPELEITDV
NRAYLERGQLSVEIMGRGYAWLDTGTHDSLLEAGQFIATLENRQGLKVAC
PEEIAYRQKWIDAAQLEKLAAPLAKNGYGQYLKRLLTETVY
Ligand information
Ligand IDKKT
InChIInChI=1S/C16H22N4O4S/c1-3-4-10-25(23,24)19(2)13-14(17)20(16(22)18-15(13)21)11-12-8-6-5-7-9-12/h5-9H,3-4,10-11,17H2,1-2H3,(H,18,21,22)
InChIKeyILRSJTONHWLJFH-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.9.2CCCCS(=O)(=O)N(C)C1=C(N(C(=O)NC1=O)Cc2ccccc2)N
CACTVS 3.385CCCC[S](=O)(=O)N(C)C1=C(N)N(Cc2ccccc2)C(=O)NC1=O
ACDLabs 12.01O=S(=O)(N(C1=C(N)N(C(=O)NC1=O)Cc2ccccc2)C)CCCC
FormulaC16 H22 N4 O4 S
NameN-(6-amino-1-benzyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)-N-methylbutane-1-sulfonamide
ChEMBL
DrugBank
ZINCZINC000095921227
PDB chain4b4g 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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PDB4b4g Allosteric competitive inhibitors of the glucose-1-phosphate thymidylyltransferase (RmlA) from Pseudomonas aeruginosa.
Resolution2.5 Å
Binding residue
(original residue number in PDB)		T42 L45 Y113 Y114 G115 H119 V250 A251 E255 I256 R259
Binding residue
(residue number reindexed from 1)		T42 L45 Y113 Y114 G115 H119 V248 A249 E253 I254 R257
Annotation score1
Binding affinityMOAD: ic50=0.175uM
BindingDB: IC50=175nM
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:4b4g, PDBe:4b4g, PDBj:4b4g
PDBsum4b4g
PubMed23138692
UniProtQ9HU22

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