Structure of PDB 4ypf Chain A Binding Site BS02

Receptor Information
>4ypf Chain A (length=406) 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
WYSIPQCWRYERRREHYQWNMDIVGVKSVSAEVELVCAACWAMRSLGLSS
KDVGIKVNSRKVLQTVVEQAGVTSDKFAPVCVIVDKMEREEVEAQLAVTV
VDAITTTLSLKSIDEIAQRVGEEHEAVKELRQFFEQVEAYGYGDWVLFDA
SVVRGLAYYTGIVFEGFDREGKFRALCGGGRYDNLLTTYGSPTPIPCAGF
GFGDCVIVELLQEKRLLPDIPHVVDDVVIPFDESMRPHALAVLRRLRDAG
RSADIILDKKKVVQAFNYADRVGAVRAVLVAPEEWERGEVQVKMLRGFAV
PLDRLV
Ligand information
Ligand ID4FS
InChIInChI=1S/C9H8N2/c10-8-5-7-3-1-2-4-9(7)11-6-8/h1-6H,10H2
InChIKeySVNCRRZKBNSMIV-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Nc1cnc2ccccc2c1
OpenEye OEToolkits 1.9.2c1ccc2c(c1)cc(cn2)N
ACDLabs 12.01c2c(N)cc1ccccc1n2
FormulaC9 H8 N2
Namequinolin-3-amine
ChEMBLCHEMBL80298
DrugBank
ZINCZINC000000039224
PDB chain4ypf Chain A Residue 502 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB4ypf A binding hotspot in Trypanosoma cruzi histidyl-tRNA synthetase revealed by fragment-based crystallographic cocktail screens.
Resolution2.2 Å
Binding residue
(original residue number in PDB)		P125 W155 R156 E167 H168
Binding residue
(residue number reindexed from 1)		P78 W108 R109 E115 H116
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=2.70,IC50>2mM
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

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:4ypf, PDBe:4ypf, PDBj:4ypf
PDBsum4ypf
PubMed26249349
UniProtQ4DA54

[Back to BioLiP]