Structure of PDB 7ent Chain A Binding Site BS02

Receptor Information
>7ent Chain A (length=326) Species: 1773 (Mycobacterium tuberculosis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TGSRRIFSGVQPTSDSLHLGNALGAVAQWVGLQDDHDAFFCVVDLHAITI
PQDPEALRRRTLITAAQYLALGIDPGRATIFVQSQVPAHTQLAWVLGCFT
GFGQASRMTQFKDKSATTVGLFTYPVLQAADVLAYDTELVPVGEDQRQHL
ELARDVAQRFNSRFPGTLVVPDVLIPKMTAKIYDLQDPTSKMSKSAGTDA
GLINLLDDPALSAKKIRSAVTDSERDIRYDPDVKPGVSNLLNIQSAVTGT
DIDVLVDGYAGHGYGDLKKDTAEAVVEFVNPIQARVDELTADPAELEAVL
AAGAQRAHDVASKTVQRVYDRLGFLL
Ligand information
Ligand IDJ9L
InChIInChI=1S/C15H17N3O2/c1-8-5-4-6-11-12(8)10(7-17-11)9(2)13-14(19)18-15(16-3)20-13/h4-7,9,13,17H,1-3H3,(H,16,18,19)/t9-,13+/m1/s1
InChIKeySAVVFPXZFDVWPD-RNCFNFMXSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CNC1=NC(=O)[CH](O1)[CH](C)c2c[nH]c3cccc(C)c23
OpenEye OEToolkits 2.0.7Cc1cccc2c1c(c[nH]2)[C@@H](C)[C@H]3C(=O)N=C(O3)NC
OpenEye OEToolkits 2.0.7Cc1cccc2c1c(c[nH]2)C(C)C3C(=O)N=C(O3)NC
CACTVS 3.385CNC1=NC(=O)[C@@H](O1)[C@H](C)c2c[nH]c3cccc(C)c23
FormulaC15 H17 N3 O2
Name(5S)-2-(methylamino)-5-[(1R)-1-(4-methyl-1H-indol-3-yl)ethyl]-1,3-oxazol-4-one
ChEMBLCHEMBL5195115
DrugBank
ZINC
PDB chain7ent 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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PDB7ent Investigate Natural Product Indolmycin and the Synthetically Improved Analogue Toward Antimycobacterial Agents.
Resolution2.4 Å
Binding residue
(original residue number in PDB)		F11 G13 Q15 H50 Y134 Q138 V152 Q156
Binding residue
(residue number reindexed from 1)		F7 G9 Q11 H46 Y124 Q128 V142 Q146
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:7ent, PDBe:7ent, PDBj:7ent
PDBsum7ent
PubMed34908399
UniProtP9WFT3|SYW_MYCTU Tryptophan--tRNA ligase (Gene Name=trpS)

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