Structure of PDB 4p73 Chain C Binding Site BS01

Receptor Information
>4p73 Chain C (length=239) Species: 208964 (Pseudomonas aeruginosa PAO1) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AAERIDVTLPGRGQLSGGLHPVTRTLERIEQCFSRIGYEVAEGPEVEDDY
HNFEALNIPGHHPARAMHDTFYFNANMLLRTHTSPVQVRTMESQQPPIRI
VCPGRVYRCDSDLTHSPMFHQVEGLLVDEGVSFADLKGTIEEFLRAFFEK
QLEVRFRPSFFPFTEPSAEVDIQCQTGWLEVMGCGMVHPNVLRMSNIDPE
KFQGFAFGMGAERLAMLRYGVNDLRLFFDNDLRFLGQFR
Ligand information
Ligand IDGAX
InChIInChI=1S/C19H20N6O3S2/c26-18(23-19-21-8-13-29-19)22-15-4-3-5-16(14-15)30(27,28)25-11-9-24(10-12-25)17-6-1-2-7-20-17/h1-8,13-14H,9-12H2,(H2,21,22,23,26)
InChIKeyNJPVZSIGDRLLTD-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=C(Nc1cccc(c1)S(=O)(=O)N3CCN(c2ncccc2)CC3)Nc4nccs4
CACTVS 3.341O=C(Nc1sccn1)Nc2cccc(c2)[S](=O)(=O)N3CCN(CC3)c4ccccn4
OpenEye OEToolkits 1.5.0c1ccnc(c1)N2CCN(CC2)S(=O)(=O)c3cccc(c3)NC(=O)Nc4nccs4
FormulaC19 H20 N6 O3 S2
Name1-{3-[(4-pyridin-2-ylpiperazin-1-yl)sulfonyl]phenyl}-3-(1,3-thiazol-2-yl)urea
ChEMBL
DrugBankDB07817
ZINCZINC000016052530
PDB chain4p73 Chain C Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4p73 The role of a novel auxiliary pocket in bacterial phenylalanyl-tRNA synthetase druggability.
Resolution3.03 Å
Binding residue
(original residue number in PDB)		L64 S92 Q95 M99 E131 F169 F171 G203 C204 A226 F227 G228
Binding residue
(residue number reindexed from 1)		L56 S84 Q87 M91 E123 F161 F163 G183 C184 A206 F207 G208
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=7.66,IC50=22nM
Enzymatic activity
Catalytic site (original residue number in PDB) H76 H90 R116 Q129 T172 A226
Catalytic site (residue number reindexed from 1) H68 H82 R108 Q121 T164 A206
Enzyme Commision number 6.1.1.20: phenylalanine--tRNA ligase.
Gene Ontology
Molecular Function
GO:0000049 tRNA binding
GO:0000166 nucleotide binding
GO:0000287 magnesium ion binding
GO:0004812 aminoacyl-tRNA ligase activity
GO:0004826 phenylalanine-tRNA ligase activity
GO:0005524 ATP binding
GO:0046872 metal ion binding
Biological Process
GO:0006412 translation
GO:0006432 phenylalanyl-tRNA aminoacylation
GO:0043039 tRNA aminoacylation
Cellular Component
GO:0005737 cytoplasm

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:4p73, PDBe:4p73, PDBj:4p73
PDBsum4p73
PubMed24936059
UniProtQ9I0A3|SYFA_PSEAE Phenylalanine--tRNA ligase alpha subunit (Gene Name=pheS)

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