Structure of PDB 4b5b Chain A Binding Site BS01

Receptor Information
>4b5b Chain A (length=293) 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
DQGGKAISLEEKPLEPKSNYAVTGLYFYDQQVVDIARDLKPSPRGELEIT
DVNRAYLERGQLSVEIMGRGYAWLDTGTHDSLLEAGQFIATLENRQGLKV
ACPEEIAYRQKWIDAAQLEKLAAPLAKNGYGQYLKRLLTETVY
Ligand information
Ligand IDBBE
InChIInChI=1S/C19H20N4O4S/c1-13-7-6-10-15(11-13)28(26,27)22(2)16-17(20)23(19(25)21-18(16)24)12-14-8-4-3-5-9-14/h3-11H,12,20H2,1-2H3,(H,21,24,25)
InChIKeyBMPTWGBWJRVEGN-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CN(C1=C(N)N(Cc2ccccc2)C(=O)NC1=O)[S](=O)(=O)c3cccc(C)c3
ACDLabs 12.01O=S(=O)(c1cc(ccc1)C)N(C2=C(N)N(C(=O)NC2=O)Cc3ccccc3)C
OpenEye OEToolkits 1.9.2Cc1cccc(c1)S(=O)(=O)N(C)C2=C(N(C(=O)NC2=O)Cc3ccccc3)N
FormulaC19 H20 N4 O4 S
NameN-(6-amino-1-benzyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)-N,3-dimethylbenzenesulfonamide
ChEMBL
DrugBank
ZINCZINC000095921156
PDB chain4b5b 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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PDB4b5b Allosteric competitive inhibitors of the glucose-1-phosphate thymidylyltransferase (RmlA) from Pseudomonas aeruginosa.
Resolution2.055 Å
Binding residue
(original residue number in PDB)		S41 L45 Y113 G115 V250 A251 E255 I256
Binding residue
(residue number reindexed from 1)		S41 L45 Y113 G115 V250 A251 E255 I256
Annotation score1
Binding affinityMOAD: ic50=0.387uM
PDBbind-CN: -logKd/Ki=6.41,IC50=0.387uM
BindingDB: IC50=387nM
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:4b5b, PDBe:4b5b, PDBj:4b5b
PDBsum4b5b
PubMed23138692
UniProtQ9HU22

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