Structure of PDB 7ev2 Chain A Binding Site BS01

Receptor Information
>7ev2 Chain A (length=322) Species: 1773 (Mycobacterium tuberculosis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GSRRIFSGVQPTSDSLHLGNALGAVAQWVGLQDDHDAFFCVVDLHAITIP
QDPEALRRRTLITAAQYLALGIDPGRATIFVQSQVPAHTQLAWVLGCFTG
FGQASRMTQFKATTVGLFTYPVLQAADVLAYDTELVPVGEDQRQHLELAR
DVAQRFNSRFPGTLVVPDVLIPKMTAKIYDLQDPTSKMSKSAGTDAGLIN
LLDDPALSAKKIRSAVTDSERDIRYDPDVKPGVSNLLNIQSAVTGTDIDV
LVDGYAGHGYGDLKKDTAEAVVEFVNPIQARVDELTADPAELEAVLAAGA
QRAHDVASKTVQRVYDRLGFLL
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 chain7ev2 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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PDB7ev2 Investigate Natural Product Indolmycin and the Synthetically Improved Analogue Toward Antimycobacterial Agents.
Resolution2.1 Å
Binding residue
(original residue number in PDB)		V14 Q15 H22 G24 N25 V152 G153 D155 Q156 K191 I192 K201 M202 K204
Binding residue
(residue number reindexed from 1)		V9 Q10 H17 G19 N20 V138 G139 D141 Q142 K177 I178 K187 M188 K190
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:7ev2, PDBe:7ev2, PDBj:7ev2
PDBsum7ev2
PubMed34908399
UniProtP9WFT3|SYW_MYCTU Tryptophan--tRNA ligase (Gene Name=trpS)

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