Structure of PDB 3zlk Chain C Binding Site BS01

Receptor Information
>3zlk Chain C (length=292) Species: 208964 (Pseudomonas aeruginosa PAO1) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KRKGIILAGGSGTRLHPATLAISKQLLPVYDKPMIYYPLSTLMLAGIREI
LIISTPQDTPRFQQLLGDGSNWGLDLQYAVQPSPDGLAQAFLIGESFIGN
DLSALVLGDNLYYGHDFHELLGSASQRQTGASVFAYHVLDPERYGVVEFD
QGGKAISLEEKPLEPKSNYAVTGLYFYDQQVVDIARDLKPSPRGELEITD
VNRAYLERGQLSVEIMGRGYAWLDTGTHDSLLEAGQFIATLENRQGLKVA
CPEEIAYRQKWIDAAQLEKLAAPLAKNGYGQYLKRLLTETVY
Ligand information
Ligand IDY46
InChIInChI=1S/C17H16N4O4S/c18-15-14(20-26(24,25)13-9-5-2-6-10-13)16(22)19-17(23)21(15)11-12-7-3-1-4-8-12/h1-10,20H,11,18H2,(H,19,22,23)
InChIKeyVEUJHCYBBDYKBP-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.9.2c1ccc(cc1)CN2C(=C(C(=O)NC2=O)NS(=O)(=O)c3ccccc3)N
CACTVS 3.385NC1=C(N[S](=O)(=O)c2ccccc2)C(=O)NC(=O)N1Cc3ccccc3
ACDLabs 12.01O=S(=O)(c1ccccc1)NC2=C(N)N(C(=O)NC2=O)Cc3ccccc3
FormulaC17 H16 N4 O4 S
NameN-(6-AMINO-1-BENZYL-2,4-DIOXO-1,2,3,4-TETRAHYDROPYRIMIDIN-5-YL)BENZENESULFONAMIDE
ChEMBL
DrugBank
ZINCZINC000095920862
PDB chain3zlk 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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PDB3zlk Allosteric competitive inhibitors of the glucose-1-phosphate thymidylyltransferase (RmlA) from Pseudomonas aeruginosa.
Resolution1.952 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)		S40 L44 Y112 Y113 G114 H118 V249 A250 E254 R258
Annotation score1
Binding affinityMOAD: ic50=1.32uM
PDBbind-CN: -logKd/Ki=5.88,IC50=1.32uM
BindingDB: IC50=1.32e+3nM
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:3zlk, PDBe:3zlk, PDBj:3zlk
PDBsum3zlk
PubMed23138692
UniProtQ9HU22

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