Structure of PDB 4yrn Chain A Binding Site BS02

Receptor Information

>4yrn Chain A (length=415) Species: 353153 (Trypanosoma cruzi strain CL Brener)

MVETEPVQGCRDFPPEAMRCRRHLFDVFHATAKTFGFEEYDAPVLESEEL
YIRKAGEEITEQMFNFITKGGHRVALRPEMTPSLARLLLGKGRSLLLPAK
WYSIPQCWRYEAITRRREHYQWNMDIVGVKSVSAEVELVCAACWAMRSLG
LSSKDVGIKVNSRKVLQTVVEQAGVTSDKFAPVCVIVDKMEPREEVEAQL
AVLGLEPTVVDAITTTLSLKSIDEIAQRVGEEHEAVKELRQFFEQVEAYG
YGDWVLFDASVVRGLAYYTGIVFEGFDREGKFRALCGGGRYDNLLTTYGS
PTPIPCAGFGFGDCVIVELLQEKRLLPDIPHVVDDVVIPFDESMRPHALA
VLRRLRDAGRSADIILDKKKVVQAFNYADRVGAVRAVLVAPEEWERGEVQ
VKMLRGFAVPLDRLV

Ligand information

• Ligand ID: 4JN
• InChI: InChI=1S/C5H5BrN2/c6-5-2-1-4(7)3-8-5/h1-3H,7H2
• InChIKey: XTHKRYHULUJQHN-UHFFFAOYSA-N
• SMILES:
  ACDLabs 12.01: c1c(ncc(c1)N)Br
  CACTVS 3.385: Nc1ccc(Br)nc1
  OpenEye OEToolkits 1.9.2: c1cc(ncc1N)Br
• Formula: C5 H5 Br N2
• Name: 6-bromopyridin-3-amine
• ZINC: ZINC000001427060
• PDB chain: 4yrn Chain A Residue 502

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4yrn A binding hotspot in Trypanosoma cruzi histidyl-tRNA synthetase revealed by fragment-based crystallographic cocktail screens.
• Resolution: 2.2 Å
• Binding residue (original residue number in PDB): P125 W155 R156 R165 E167 H168
• Binding residue (residue number reindexed from 1): P78 W108 R109 R116 E118 H119
• 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:4yrn, PDBe:4yrn, PDBj:4yrn
• PDBsum: 4yrn
• PubMed: 26249349
• UniProt: Q4DA54