Structure of PDB 4yrs Chain A Binding Site BS02

Receptor Information
>4yrs Chain A (length=418) Species: 353153 (Trypanosoma cruzi strain CL Brener) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MVETEPVQGCRDFPPEAMRCRRHLFDVFHATAKTFGFEEYDAPVLESEEL
YIRKAGEEITEQMFNFITKGGHRVALRPEMTPSLARLLLGKGRSLLLPAK
WYSIPQCWRYEAITRRREHYQWNMDIVGVKSVSAEVELVCAACWAMRSLG
LSSKDVGIKVNSRKVLQTVVEQAGVTSDKFAPVCVIVDKMEKIPREEVEA
QLAVLGLEPTVVDAITTTLSLKSIDEIAQRVGEEHEAVKELRQFFEQVEA
YGYGDWVLFDASVVRGLAYYTGIVFEGFDREGKFRALCGGGRYDNLLTTY
GSPTPIPCAGFGFGDCVIVELLQEKRLLPDIPHVVDDVVIPFDESMRPHA
LAVLRRLRDAGRSADIILDKKKVVQAFNYADRVGAVRAVLVAPEEWERGE
VQVKMLRRGFAVPLDRLV
Ligand information
Ligand ID4JS
InChIInChI=1S/C12H12N2O/c1-2-12(15)14-10-7-9-5-3-4-6-11(9)13-8-10/h3-8H,2H2,1H3,(H,14,15)
InChIKeyMISHSHICMVHYDE-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01n1c2ccccc2cc(c1)NC(CC)=O
CACTVS 3.385CCC(=O)Nc1cnc2ccccc2c1
OpenEye OEToolkits 1.9.2CCC(=O)Nc1cc2ccccc2nc1
FormulaC12 H12 N2 O
NameN-(quinolin-3-yl)propanamide;
N-(quinolin-3-yl)prop-2-enamide, bound form
ChEMBL
DrugBank
ZINC
PDB chain4yrs Chain A Residue 502 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4yrs A binding hotspot in Trypanosoma cruzi histidyl-tRNA synthetase revealed by fragment-based crystallographic cocktail screens.
Resolution2.75 Å
Binding residue
(original residue number in PDB)		R156 E167 H168 C365
Binding residue
(residue number reindexed from 1)		R109 E118 H119 C316
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=3.07,IC50=0.85mM
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

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:4yrs, PDBe:4yrs, PDBj:4yrs
PDBsum4yrs
PubMed26249349
UniProtQ4DA54

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