Structure of PDB 4yrc Chain A Binding Site BS02

Receptor Information
>4yrc Chain A (length=419) Species: 353153 (Trypanosoma cruzi strain CL Brener) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NMVETEPVQGCRDFPPEAMRCRRHLFDVFHATAKTFGFEEYDAPVLESEE
LYIRKAGEEITEQMFNFITKGGHRVALRPEMTPSLARLLLGKGRSLLLPA
KWYSIPQCWRYEAITRRREHYQWNMDIVGVKSVSAEVELVCAACWAMRSL
GLSSKDVGIKVNSRKVLQTVVEQAGVTSDKFAPVCVIVDKMEKIPREEVE
AQLAVLGLEPTVVDAITTTLSLKSIDEIAQRVGEEHEAVKELRQFFEQVE
AYGYGDWVLFDASVVRGLAYYTGIVFEGFDREGKFRALCGGGRYDNLLTT
YGSPTPIPCAGFGFGDCVIVELLQEKRLLPDIPHVVDDVVIPFDESMRPH
ALAVLRRLRDAGRSADIILDKKKVVQAFNYADRVGAVRAVLVAPEEWERG
EVQVKMLRRGFAVPLDRLV
Ligand information
Ligand ID0P6
InChIInChI=1S/C9H8N2O/c10-8-5-4-6-2-1-3-7(12)9(6)11-8/h1-5,12H,(H2,10,11)
InChIKeyUFVLIVCXTIGACT-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.370Nc1ccc2cccc(O)c2n1
OpenEye OEToolkits 1.7.6c1cc2ccc(nc2c(c1)O)N
ACDLabs 12.01Oc1cccc2ccc(nc12)N
FormulaC9 H8 N2 O
Name2-aminoquinolin-8-ol
ChEMBLCHEMBL119647
DrugBank
ZINCZINC000004521140
PDB chain4yrc 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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PDB4yrc A binding hotspot in Trypanosoma cruzi histidyl-tRNA synthetase revealed by fragment-based crystallographic cocktail screens.
Resolution2.1 Å
Binding residue
(original residue number in PDB)		P125 C154 W155 R156 E167 H168
Binding residue
(residue number reindexed from 1)		P79 C108 W109 R110 E119 H120
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

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:4yrc, PDBe:4yrc, PDBj:4yrc
PDBsum4yrc
PubMed26249349
UniProtQ4DA54

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