Structure of PDB 8h9a Chain A Binding Site BS01

Receptor Information
>8h9a Chain A (length=399) 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
AVALEENNIPFEYQLGEGAFKGPKIEFTLYDCLDRAWQCGTVQLDFSLPS
RLSASYVGEDNERKVPVMIHRAILGSMERFIGILTEEFAGFFPTWLAPVQ
VVIMNITDSQSEYVNELTQKLSNAGIRVKADLRNEKIGFKIREHTLRRVP
YMLVCGDKEVESGKVAVRTRRGKDLGSMDVNEVIEKLQQEIRSRSLKQL
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 chain8h9a Chain A Residue 701 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8h9a Tyrosine-targeted covalent inhibition of a tRNA synthetase aided by zinc ion.
Resolution1.9 Å
Binding residue
(original residue number in PDB)		Y313 M332 D383 H385 K462 H511 R512
Binding residue
(residue number reindexed from 1)		Y72 M91 D142 H144 K221 H270 R271
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:8h9a, PDBe:8h9a, PDBj:8h9a
PDBsum8h9a
PubMed36707692
UniProtP0A8M3|SYT_ECOLI Threonine--tRNA ligase (Gene Name=thrS)

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