Structure of PDB 7ens Chain A Binding Site BS02

Receptor Information
>7ens Chain A (length=330) Species: 1773 (Mycobacterium tuberculosis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SRRIFSGVQPTSDSLHLGNALGAVAQWVGLQDDHDAFFCVVDLHAITIPQ
DPEALRRRTLITAAQYLALGIDPGRATIFVQSQVPAHTQLAWVLGCFTGF
GQASRMTQFKDKSARQGSEATTVGLFTYPVLQAADVLAYDTELVPVGEDQ
RQHLELARDVAQRFNSRFPGTLVVPDVLIPKMTAKIYDLQDPTSKMSKSA
GTDAGLINLLDDPALSAKKIRSAVTDSERDIRYDPDVKPGVSNLLNIQSA
VTGTDIDVLVDGYAGHGYGDLKKDTAEAVVEFVNPIQARVDELTADPAEL
EAVLAAGAQRAHDVASKTVQRVYDRLGFLL
Ligand information
Ligand ID5BX
InChIInChI=1S/C14H15N3O2/c1-8(12-13(18)17-14(15-2)19-12)10-7-16-11-6-4-3-5-9(10)11/h3-8,12,16H,1-2H3,(H,15,17,18)/t8-,12+/m1/s1
InChIKeyGNTVWGDQPXCYBV-PELKAZGASA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.9.2C[C@H](c1c[nH]c2c1cccc2)[C@H]3C(=O)N=C(O3)NC
CACTVS 3.385CNC1=NC(=O)[C@@H](O1)[C@H](C)c2c[nH]c3ccccc23
ACDLabs 12.01CNC=1OC(C(N=1)=O)C(c2c3c(nc2)cccc3)C
CACTVS 3.385CNC1=NC(=O)[CH](O1)[CH](C)c2c[nH]c3ccccc23
OpenEye OEToolkits 1.9.2CC(c1c[nH]c2c1cccc2)C3C(=O)N=C(O3)NC
FormulaC14 H15 N3 O2
Name(5S)-5-[(1R)-1-(1H-indol-3-yl)ethyl]-2-(methylamino)-1,3-oxazol-4(5H)-one;
Indolemycin;
Indolmycin
ChEMBLCHEMBL417852
DrugBank
ZINCZINC000003964188
PDB chain7ens Chain A Residue 403 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7ens Investigate Natural Product Indolmycin and the Synthetically Improved Analogue Toward Antimycobacterial Agents.
Resolution2.2 Å
Binding residue
(original residue number in PDB)		F11 Q15 H50 Y134 Q138 Q156
Binding residue
(residue number reindexed from 1)		F5 Q9 H44 Y128 Q132 Q150
Annotation score1
Enzymatic activity
Enzyme Commision number 6.1.1.2: tryptophan--tRNA ligase.
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0004812 aminoacyl-tRNA ligase activity
GO:0004830 tryptophan-tRNA ligase activity
GO:0005524 ATP binding
Biological Process
GO:0006412 translation
GO:0006418 tRNA aminoacylation for protein translation
GO:0006436 tryptophanyl-tRNA aminoacylation
Cellular Component
GO:0005737 cytoplasm
GO:0005886 plasma membrane

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:7ens, PDBe:7ens, PDBj:7ens
PDBsum7ens
PubMed34908399
UniProtP9WFT3|SYW_MYCTU Tryptophan--tRNA ligase (Gene Name=trpS)

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