Structure of PDB 7elt Chain A Binding Site BS01

Receptor Information
>7elt 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 IDTYM
InChIInChI=1S/C21H24N7O8P/c22-12(5-10-6-24-13-4-2-1-3-11(10)13)21(31)36-37(32,33)34-7-14-16(29)17(30)20(35-14)28-9-27-15-18(23)25-8-26-19(15)28/h1-4,6,8-9,12,14,16-17,20,24,29-30H,5,7,22H2,(H,32,33)(H2,23,25,26)/t12-,14+,16+,17+,20+/m0/s1
InChIKeyIFQVDHDRFCKAAW-SQIXAUHQSA-N
SMILES
SoftwareSMILES
CACTVS 3.341N[CH](Cc1c[nH]c2ccccc12)C(=O)O[P](O)(=O)OC[CH]3O[CH]([CH](O)[CH]3O)n4cnc5c(N)ncnc45
OpenEye OEToolkits 1.5.0c1ccc2c(c1)c(c[nH]2)CC(C(=O)OP(=O)(O)OCC3C(C(C(O3)n4cnc5c4ncnc5N)O)O)N
ACDLabs 10.04O=C(OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O)C(N)Cc5c4ccccc4nc5
OpenEye OEToolkits 1.5.0c1ccc2c(c1)c(c[nH]2)C[C@@H](C(=O)O[P@](=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4ncnc5N)O)O)N
CACTVS 3.341N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O[P@@](O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n4cnc5c(N)ncnc45
FormulaC21 H24 N7 O8 P
NameTRYPTOPHANYL-5'AMP
ChEMBL
DrugBankDB01831
ZINCZINC000016051386
PDB chain7elt Chain A Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7elt Investigate Natural Product Indolmycin and the Synthetically Improved Analogue Toward Antimycobacterial Agents.
Resolution1.9 Å
Binding residue
(original residue number in PDB)		F11 G13 V14 Q15 G24 N25 A29 V47 H50 Y134 Q138 D141 V142 V152 G153 D155 Q156 A190 K191 I192 M202
Binding residue
(residue number reindexed from 1)		F5 G7 V8 Q9 G18 N19 A23 V41 H44 Y128 Q132 D135 V136 V146 G147 D149 Q150 A184 K185 I186 M196
Annotation score2
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:7elt, PDBe:7elt, PDBj:7elt
PDBsum7elt
PubMed34908399
UniProtP9WFT3|SYW_MYCTU Tryptophan--tRNA ligase (Gene Name=trpS)

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