Structure of PDB 4p74 Chain D Binding Site BS01

Receptor Information
>4p74 Chain D (length=244) Species: 208964 (Pseudomonas aeruginosa PAO1) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LAAERIDVTLPGRGQLSGGLHPVTRTLERIEQCFSRIGYEVAEGPEVEDD
YHNFEALNIPGHHPARAMHDTFYFNANMLLRTHTSPVQVRTMESQQPPIR
IVCPGRVYRCDSDLTHSPMFHQVEGLLVDEGVSFADLKGTIEEFLRAFFE
KQLEVRFRPSFFPFTEPSAEVDIQCVICSGNGWLEVMGCGMVHPNVLRMS
NIDPEKFQGFAFGMGAERLAMLRYGVNDLRLFFDNDLRFLGQFR
Ligand information
Ligand ID2U9
InChIInChI=1S/C16H18N2O4S2/c1-11-2-4-13(5-3-11)22-8-15-18-14(9-23-15)16(19)17-12-6-7-24(20,21)10-12/h2-5,9,12H,6-8,10H2,1H3,(H,17,19)/t12-/m0/s1
InChIKeyVINDBUONEPJWMV-LBPRGKRZSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.9.2Cc1ccc(cc1)OCc2nc(cs2)C(=O)N[C@H]3CCS(=O)(=O)C3
CACTVS 3.385Cc1ccc(OCc2scc(n2)C(=O)N[CH]3CC[S](=O)(=O)C3)cc1
OpenEye OEToolkits 1.9.2Cc1ccc(cc1)OCc2nc(cs2)C(=O)NC3CCS(=O)(=O)C3
ACDLabs 12.01O=S3(=O)CCC(NC(=O)c1nc(sc1)COc2ccc(cc2)C)C3
CACTVS 3.385Cc1ccc(OCc2scc(n2)C(=O)N[C@H]3CC[S](=O)(=O)C3)cc1
FormulaC16 H18 N2 O4 S2
NameN-[(3S)-1,1-dioxidotetrahydrothiophen-3-yl]-2-[(4-methylphenoxy)methyl]-1,3-thiazole-4-carboxamide
ChEMBL
DrugBank
ZINCZINC000008734310
PDB chain4p74 Chain D Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4p74 The role of a novel auxiliary pocket in bacterial phenylalanyl-tRNA synthetase druggability.
Resolution2.7 Å
Binding residue
(original residue number in PDB)		L64 S92 Q95 Q129 E131 F169 F171 G203 C204 A226 F227 G228 G230
Binding residue
(residue number reindexed from 1)		L57 S85 Q88 Q122 E124 F162 F164 G188 C189 A211 F212 G213 G215
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) H76 H90 R116 Q129 T172 A226
Catalytic site (residue number reindexed from 1) H69 H83 R109 Q122 T165 A211
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:4p74, PDBe:4p74, PDBj:4p74
PDBsum4p74
PubMed24936059
UniProtQ9I0A3|SYFA_PSEAE Phenylalanine--tRNA ligase alpha subunit (Gene Name=pheS)

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