Structure of PDB 7ev3 Chain A Binding Site BS01

Receptor Information
>7ev3 Chain A (length=319) Species: 1773 (Mycobacterium tuberculosis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TGSRRIFSGVQPTSDSLHLGNALGAVAQWVGLQDDHDAFFCVVDLHAITI
PQDPEALRRRTLITAAQYLALGIDPGRATIFVQSQVPAHTQLAWVLGCFT
GFGQASRMTTTVGLFTYPVLQAADVLAYDTELVPVGEDQRQHLELARDVA
QRFNSRFPGTLVVPDVLIPKMTAKIYDLQDPTSKMSKSAGTDAGLINLLD
DPALSAKKIRSAVTDSERDIRYDPDVKPGVSNLLNIQSAVTGTDIDVLVD
GYAGHGYGDLKKDTAEAVVEFVNPIQARVDELTADPAELEAVLAAGAQRA
HDVASKTVQRVYDRLGFLL
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 chain7ev3 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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PDB7ev3 Investigate Natural Product Indolmycin and the Synthetically Improved Analogue Toward Antimycobacterial Agents.
Resolution2.7 Å
Binding residue
(original residue number in PDB)		V14 Q15 T17 H22 G24 N25 V152 G153 D155 Q156 K191 I192 K201 M202 K204
Binding residue
(residue number reindexed from 1)		V10 Q11 T13 H18 G20 N21 V135 G136 D138 Q139 K174 I175 K184 M185 K187
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
View graph for
Cellular Component
External links
PDB RCSB:7ev3, PDBe:7ev3, PDBj:7ev3
PDBsum7ev3
PubMed34908399
UniProtP9WFT3|SYW_MYCTU Tryptophan--tRNA ligase (Gene Name=trpS)

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