Structure of PDB 8h98 Chain B Binding Site BS01

Receptor Information
>8h98 Chain B (length=400) Species: 562 (Escherichia coli) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RDHRKIGKQLDLYHMQEEAPGMVFWHNDGWTIFRELEVFVRSKLKEYQYQ
EVKGPFMMDRVLWEKTGHWDNYKDAMFTTSSENREYCIKPMNCPGHVQIF
NQGLKSYRDLPLRMAEFGSCHRNEPSGSLHGLMRVRGFTQDDAHIFCTEE
QIRDEVNGCIRLVYDMYSTFGFEKIVVKLSTRPEKRIGSDEMWDRAEADL
AVALEENNIPFEYQLGEGAFYGPKIEFTLYDCLDRAWQCGTVQLDFSLPS
RLSASYVGEDNERKVPVMIHRAILGSMERFIGILTEEFAGFFPTWLAPVQ
VVIMNITDSQSEYVNELTQKLSNAGIRVKADLRNEKIGFKIREHTLRRVP
YMLVCGDKEVESGKVAVRTRRGKDLGSMDVNEVIEKLQQEIRSRSLKQLE
Ligand information
Ligand IDX5V
InChIInChI=1S/C17H16N2O8/c20-12-3-1-2-11(15(12)22)16(23)18-14(17(24)25)13(21)8-9-4-6-10(7-5-9)19(26)27/h1-7,13-14,20-22H,8H2,(H,18,23)(H,24,25)/t13-,14+/m1/s1
InChIKeyIKEPVTXZQSIGBO-KGLIPLIRSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01Oc1c(cccc1O)C(=O)NC(C(=O)O)C(O)Cc1ccc(cc1)N(=O)=O
OpenEye OEToolkits 2.0.7c1cc(c(c(c1)O)O)C(=O)N[C@@H]([C@@H](Cc2ccc(cc2)N(=O)=O)O)C(=O)O
CACTVS 3.385O[C@H](Cc1ccc(cc1)[N](=O)=O)[C@H](NC(=O)c2cccc(O)c2O)C(O)=O
OpenEye OEToolkits 2.0.7c1cc(c(c(c1)O)O)C(=O)NC(C(Cc2ccc(cc2)N(=O)=O)O)C(=O)O
CACTVS 3.385O[CH](Cc1ccc(cc1)[N](=O)=O)[CH](NC(=O)c2cccc(O)c2O)C(O)=O
FormulaC17 H16 N2 O8
NameN-(2,3-dihydroxybenzoyl)-4-(4-nitrophenyl)-L-threonine
ChEMBL
DrugBank
ZINC
PDB chain8h98 Chain B Residue 701 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8h98 Tyrosine-targeted covalent inhibition of a tRNA synthetase aided by zinc ion.
Resolution2.5 Å
Binding residue
(original residue number in PDB)		M332 D383 H385 Y462 T482 H511 R512 A513
Binding residue
(residue number reindexed from 1)		M91 D142 H144 Y221 T241 H270 R271 A272
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:8h98, PDBe:8h98, PDBj:8h98
PDBsum8h98
PubMed36707692
UniProtP0A8M3|SYT_ECOLI Threonine--tRNA ligase (Gene Name=thrS)

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