Structure of PDB 2rhs Chain A Binding Site BS01

Receptor Information
>2rhs Chain A (length=249) Species: 1283 (Staphylococcus haemolyticus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NQQLAEETIDVTLPSRQISIGSKHPLTRTVEEIEDLFLGLGYEIVDGYEV
EQDYYNFEALNLPKSHPARDMQDSFYITDEILMRTHTSPVQARTMEKRNG
QGPVKIICPGKVYRRDSDDATHSHQFTQIEGLVVDKNIKMSDLKGTLELV
AKKLFGADREIRLRPSYFPFTEPSVEVDVSWIEILGAGMVHPNVLEMAGF
DSNEYSGFAFGMGPDRIAMLKYGIEDIRYFYTNDVRFLEQFKAVEDRGE
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 chain2rhs Chain A Residue 1 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2rhs Rational protein engineering in action: the first crystal structure of a phenylalanine tRNA synthetase from Staphylococcus haemolyticus.
Resolution2.2 Å
Binding residue
(original residue number in PDB)		S174 Q177 E216 F254 P255 F256 T257 G288 A289 A311 G313
Binding residue
(residue number reindexed from 1)		S88 Q91 E130 F168 P169 F170 T171 G186 A187 A209 G211
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) Q158 H172 R200 Q214 T257 A311
Catalytic site (residue number reindexed from 1) Q72 H86 R114 Q128 T171 A209
Enzyme Commision number 6.1.1.20: phenylalanine--tRNA ligase.
Gene Ontology
Molecular Function
GO:0000049 tRNA binding
GO:0000166 nucleotide binding
GO:0004812 aminoacyl-tRNA ligase activity
GO:0004826 phenylalanine-tRNA ligase activity
GO:0005524 ATP binding
Biological Process
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:2rhs, PDBe:2rhs, PDBj:2rhs
PDBsum2rhs
PubMed18086534
UniProtQ4L5E3|SYFA_STAHJ Phenylalanine--tRNA ligase alpha subunit (Gene Name=pheS)

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