Structure of PDB 7ens Chain A Binding Site BS01

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 IDATP
InChIInChI=1S/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
InChIKeyZKHQWZAMYRWXGA-KQYNXXCUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O
ACDLabs 10.04O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@](O)(=O)O[P@@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O
FormulaC10 H16 N5 O13 P3
NameADENOSINE-5'-TRIPHOSPHATE
ChEMBLCHEMBL14249
DrugBankDB00171
ZINCZINC000004261765
PDB chain7ens Chain A Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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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)		V14 Q15 T17 H22 G24 N25 G28 V152 G153 D155 Q156 I192 K201 M202 K204
Binding residue
(residue number reindexed from 1)		V8 Q9 T11 H16 G18 N19 G22 V146 G147 D149 Q150 I186 K195 M196 K198
Annotation score5
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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