Structure of PDB 8qic Chain D Binding Site BS01

Receptor Information
>8qic Chain D (length=400) Species: 585034 (Escherichia coli IAI1) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DHRKIGKQLDLYHMQEEAPGMVFWHNDGWTIFRELEVFVRSKLKEYQYQE
VKGPFMMDRVLWEKTGHWDNYKDAMFTTSSENREYCIKPMNCPGHVQIFN
QGLKSYRDLPLRMAEFGSCHRNEPSGSLHGLMRVRGFTQDDAHIFCTEEQ
IRDEVNGCIRLVYDMYSTFGFEKIVVKLSTRPEKRIGSDEMWDRAEADLA
VALEENNIPFEYQLGEGAFYGPKIEFTLYDCLDRAWQCGTVQLDFSLPSR
LSASYVGEDNERKVPVMIHRAILGSMERFIGILTEEFAGFFPTWLAPVQV
VIMNITDSQSEYVNELTQKLSNAGIRVKADLRNEKIGFKIREHTLRRVPY
MLVCGDKEVESGKVAVRTRRGKDLGSMDVNEVIEKLQQEIRSRSLKQLEE
Ligand information
Ligand IDVL0
InChIInChI=1S/C20H17NO5S/c22-19-11-10-17(13-18(19)20(23)24)27(25,26)21-16-8-6-15(7-9-16)12-14-4-2-1-3-5-14/h1-11,13,21-22H,12H2,(H,23,24)
InChIKeyRLHVRGDXIJZLQC-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385OC(=O)c1cc(ccc1O)[S](=O)(=O)Nc2ccc(Cc3ccccc3)cc2
OpenEye OEToolkits 2.0.7c1ccc(cc1)Cc2ccc(cc2)NS(=O)(=O)c3ccc(c(c3)C(=O)O)O
FormulaC20 H17 N O5 S
Name2-oxidanyl-5-[[4-(phenylmethyl)phenyl]sulfamoyl]benzoic acid
ChEMBL
DrugBank
ZINC
PDB chain8qic Chain D Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8qic Structure-based identification of salicylic acid derivatives as malarial threonyl tRNA-synthetase inhibitors.
Resolution2.5 Å
Binding residue
(original residue number in PDB)		M91 C93 R122 M133 F138 Q140 D142 H144 Y221 K224 Q238 T241 Q243 H270 S276
Binding residue
(residue number reindexed from 1)		M90 C92 R121 M132 F137 Q139 D141 H143 Y220 K223 Q237 T240 Q242 H269 S275
Annotation score1
Enzymatic activity
Enzyme Commision number 6.1.1.3: threonine--tRNA ligase.
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0004812 aminoacyl-tRNA ligase activity
GO:0004829 threonine-tRNA ligase activity
GO:0005524 ATP binding
Biological Process
GO:0006418 tRNA aminoacylation for protein translation
GO:0006435 threonyl-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:8qic, PDBe:8qic, PDBj:8qic
PDBsum8qic
PubMed38558084
UniProtP0A8M3|SYT_ECOLI Threonine--tRNA ligase (Gene Name=thrS)

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