Structure of PDB 4yrk Chain A Binding Site BS02

Receptor Information

>4yrk Chain A (length=411) Species: 353153 (Trypanosoma cruzi strain CL Brener)

MVETEPVQGCRDFPPEAMRCRRHLFDVFHATAKTFGFEEYDAPVLESEEL
YIRKAGEEITEQMFNFITKGGHRVALRPEMTPSLARLLLGKGRSLLLPAK
WYSIPQCWRYERRREHYQWNMDIVGVKSVSAEVELVCAACWAMRSLGLSS
KDVGIKVNSRKVLQTVVEQAGVTSDKFAPVCVIVDKMREEVEAQLAVLGL
EPTVVDAITTTLSLKSIDEIAQRVGEEHEAVKELRQFFEQVEAYGYGDWV
LFDASVVRGLAYYTGIVFEGFDREGKFRALCGGGRYDNLLTTYGSPTPIP
CAGFGFGDCVIVELLQEKRLLPDIPHVVDDVVIPFDESMRPHALAVLRRL
RDAGRSADIILDKKKVVQAFNYADRVGAVRAVLVAPEEWERGEVQVKMLR
RGFAVPLDRLV

Ligand information

• Ligand ID: 4JL
• InChI: InChI=1S/C7H7ClO/c8-7-3-1-6(5-9)2-4-7/h1-4,9H,5H2
• InChIKey: PTHGDVCPCZKZKR-UHFFFAOYSA-N
• SMILES:
  CACTVS 3.385: OCc1ccc(Cl)cc1
  ACDLabs 12.01: Clc1ccc(cc1)CO
  OpenEye OEToolkits 1.9.2: c1cc(ccc1CO)Cl
• Formula: C7 H7 Cl O
• Name: (4-chlorophenyl)methanol
• ChEMBL: CHEMBL1224554
• ZINC: ZINC000000157482
• PDB chain: 4yrk Chain A Residue 502

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4yrk 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): I106 W155 R156 R165 E167 H168
• Binding residue (residue number reindexed from 1): I59 W108 R109 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:4yrk, PDBe:4yrk, PDBj:4yrk
• PDBsum: 4yrk
• PubMed: 26249349
• UniProt: Q4DA54