Structure of PDB 4yre Chain A Binding Site BS02

Receptor Information

>4yre Chain A (length=414) Species: 353153 (Trypanosoma cruzi strain CL Brener)

NMVETEPVQGCRDFPPEAMRCRRHLFDVFHATAKTFGFEEYDAPVLESEE
LYIRKAGEEITEQMFNFITKGGHRVALRPEMTPSLARLLLGKGRSLLLPA
KWYSIPQCWRYRRREHYQWNMDIVGVKSVSAEVELVCAACWAMRSLGLSS
KDVGIKVNSRKVLQTVVEQAGVTSDKFAPVCVIVDKMEKIPREEVEAQLA
VLGLEPTVVDAITTTLSLKSIDEIAQRVGEEHEAVKELRQFFEQVEAYGY
GDWVLFDASVVRGLAYYTGIVFEGFDREGKFRALCGGGRYDNLLTTYGSP
TPIPCAGFGFGDCVIVELLQEKRLLPDIPHVVDDVVIPFDESMRPHALAV
LRRLRDAGRSADIILDKKKVVQAFNYADRVGAVRAVLVAPEEWERGEVQV
KMLRGFAVPLDRLV

Ligand information

• Ligand ID: 4HR
• InChI: InChI=1S/C7H7BrO/c8-7-4-2-1-3-6(7)5-9/h1-4,9H,5H2
• InChIKey: IOWGHQGLUMEZKG-UHFFFAOYSA-N
• SMILES:
  CACTVS 3.385: OCc1ccccc1Br
  OpenEye OEToolkits 1.9.2: c1ccc(c(c1)CO)Br
  ACDLabs 12.01: c1(CO)ccccc1Br
• Formula: C7 H7 Br O
• Name: (2-bromophenyl)methanol
• ZINC: ZINC000001996019
• PDB chain: 4yre Chain A Residue 502

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4yre A binding hotspot in Trypanosoma cruzi histidyl-tRNA synthetase revealed by fragment-based crystallographic cocktail screens.
• Resolution: 2.25 Å
• Binding residue (original residue number in PDB): P125 W155 R156 R165 E167 H168
• Binding residue (residue number reindexed from 1): P79 W109 R110 R113 E115 H116
• Annotation score: 1

Enzymatic activity

• Enzyme Commision number: 6.1.1.21: histidine--tRNA ligase.

Gene Ontology

Molecular Function

• GO:0004821 histidine-tRNA ligase activity
• GO:0005524 ATP binding
• GO:0016874 ligase activity

Biological Process

• GO:0006427 histidyl-tRNA aminoacylation

Cellular Component

• GO:0005737 cytoplasm

External links

• PDB: RCSB:4yre, PDBe:4yre, PDBj:4yre
• PDBsum: 4yre
• PubMed: 26249349
• UniProt: Q4DA54