Structure of PDB 4p72 Chain C Binding Site BS01

Receptor Information
>4p72 Chain C (length=235) Species: 208964 (Pseudomonas aeruginosa PAO1) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ERIDVTLPGRGQLSGGLHPVTRTLERIEQCFSRIGYEVAEGPEVEDDYHN
FEALNIPGHHPARAMHDTFYFNANMLLRTHTSPVQVRTMESQQPPIRIVC
PGRVYRCDSDLTHSPMFHQVEGLLVDEGVSFADLKGTIEEFLRAFFEKQL
EVRFRPSFFPFTEPSAEVDIQCGWLEVMGCGMVHPNVLRMSNIDPEKFQG
FAFGMGAERLAMLRYGVNDLRLFFDNDLRFLGQFR
Ligand information
Ligand ID2NL
InChIInChI=1S/C14H14ClN3O2/c1-16-14(19)9-20-12-4-2-3-11(8-12)18-13-7-10(15)5-6-17-13/h2-8H,9H2,1H3,(H,16,19)(H,17,18)
InChIKeyCPVIJBMDWOGCHR-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=C(NC)COc2cc(Nc1nccc(Cl)c1)ccc2
CACTVS 3.385CNC(=O)COc1cccc(Nc2cc(Cl)ccn2)c1
OpenEye OEToolkits 1.9.2CNC(=O)COc1cccc(c1)Nc2cc(ccn2)Cl
FormulaC14 H14 Cl N3 O2
Name2-{3-[(4-chloropyridin-2-yl)amino]phenoxy}-N-methylacetamide
ChEMBL
DrugBank
ZINCZINC000098208214
PDB chain4p72 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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PDB4p72 The role of a novel auxiliary pocket in bacterial phenylalanyl-tRNA synthetase druggability.
Resolution2.62 Å
Binding residue
(original residue number in PDB)		L64 E131 F169 F171 T172 G203 C204 A226 G228
Binding residue
(residue number reindexed from 1)		L54 E121 F159 F161 T162 G179 C180 A202 G204
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=4.09,IC50=82uM
Enzymatic activity
Catalytic site (original residue number in PDB) H76 H90 R116 Q129 T172 A226
Catalytic site (residue number reindexed from 1) H66 H80 R106 Q119 T162 A202
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:4p72, PDBe:4p72, PDBj:4p72
PDBsum4p72
PubMed24936059
UniProtQ9I0A3|SYFA_PSEAE Phenylalanine--tRNA ligase alpha subunit (Gene Name=pheS)

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