Structure of PDB 4yrm Chain A Binding Site BS02

Receptor Information

>4yrm Chain A (length=412) Species: 353153 (Trypanosoma cruzi strain CL Brener)

MVETEPVQGCRDFPPEAMRCRRHLFDVFHATAKTFGFEEYDAPVLESEEL
YIRKAGEEITEQMFNFITKGGHRVALRPEMTPSLARLLLGKGRSLLLPAK
WYSIPQCWRYERRREHYQWNMDIVGVKSVSAEVELVCAACWAMRSLGLSS
KDVGIKVNSRKVLQTVVEQAGVTSDKFAPVCVIVDKMIPREEVEAQLAVL
GLEPTVVDAITTTLSLKSIDEIAQRVGEEHEAVKELRQFFEQVEAYGYGD
WVLFDASVVRGLAYYTGIVFEGFDREGKFRALCGGGRYDNLLTTYGSPTP
IPCAGFGFGDCVIVELLQEKRLLPDIPHVVDDVVIPFDESMRPHALAVLR
RLRDAGRSADIILDKKKVVQAFNYADRVGAVRAVLVAPEEWERGEVQVKM
LRGFAVPLDRLV

Ligand information

• Ligand ID: 282
• InChI: InChI=1S/C6H7NO/c1-8-6-3-2-4-7-5-6/h2-5H,1H3
• InChIKey: UMJSCPRVCHMLSP-UHFFFAOYSA-N
• SMILES:
  CACTVS 3.341
  OpenEye OEToolkits 1.5.0: COc1cccnc1
  ACDLabs 10.04: O(c1cccnc1)C
• Formula: C6 H7 N O
• Name: 3-methoxypyridine
• ZINC: ZINC000000403175
• PDB chain: 4yrm Chain A Residue 502

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4yrm A binding hotspot in Trypanosoma cruzi histidyl-tRNA synthetase revealed by fragment-based crystallographic cocktail screens.
• Resolution: 2.3 Å
• Binding residue (original residue number in PDB): W155 R156 R166 E167 H168
• Binding residue (residue number reindexed from 1): W108 R109 R114 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:4yrm, PDBe:4yrm, PDBj:4yrm
• PDBsum: 4yrm
• PubMed: 26249349
• UniProt: Q4DA54