Structure of PDB 4yri Chain A Binding Site BS02

Receptor Information

>4yri Chain A (length=408) Species: 353153 (Trypanosoma cruzi strain CL Brener)

MVETEPVQGCRDFPPEAMRCRRHLFDVFHATAKTFGFEEYDAPVLESEEL
YIRKAGEEITEQMFNFITKGGHRVALRPEMTPSLARLLLGKGRSLLLPAK
WYSIPQCWRYERRREHYQWNMDIVGVKSVSAEVELVCAACWAMRSLGLSS
KDVGIKVNSRKVLQTVVEQAGTSDKFAPVCVIVDKMEPREEVEAQLAVLG
TVVDAITTTLSLKSIDEIAQRVGEEHEAVKELRQFFEQVEAYGYGDWVLF
DASVVRGLAYYTGIVFEGFDREGKFRALCGGGRYDNLLTTYGSPTPIPCA
GFGFGDCVIVELLQEKRLLPDIPHVVDDVVIPFDESMRPHALAVLRRLRD
AGRSADIILDKKKVVQAFNYADRVGAVRAVLVAPEEWERGEVQVKMLRGF
AVPLDRLV

Ligand information

• Ligand ID: 4JH
• InChI: InChI=1S/C7H8BrN/c8-7-3-1-2-6(4-7)5-9/h1-4H,5,9H2
• InChIKey: SUYJXERPRICYRX-UHFFFAOYSA-N
• SMILES:
  OpenEye OEToolkits 1.9.2: c1cc(cc(c1)Br)CN
  ACDLabs 12.01: c1(cccc(c1)Br)CN
  CACTVS 3.385: NCc1cccc(Br)c1
• Formula: C7 H8 Br N
• Name: 1-(3-bromophenyl)methanamine
• ChEMBL: CHEMBL139288
• ZINC: ZINC000000409377
• PDB chain: 4yri Chain A Residue 502

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4yri A binding hotspot in Trypanosoma cruzi histidyl-tRNA synthetase revealed by fragment-based crystallographic cocktail screens.
• Resolution: 2.0 Å
• Binding residue (original residue number in PDB): P125 C154 W155 R156 E167 H168
• Binding residue (residue number reindexed from 1): P78 C107 W108 R109 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:4yri, PDBe:4yri, PDBj:4yri
• PDBsum: 4yri
• PubMed: 26249349
• UniProt: Q4DA54