Structure of PDB 4yp0 Chain A Binding Site BS02

Receptor Information
>4yp0 Chain A (length=415) 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
KWYSIPQCWRYERRREHYQWNMDIVGVKSVSAEVELVCAACWAMRSLGLS
SKDVGIKVNSRKVLQTVVEQAGVTSDKFAPVCVIVDKMEKIPREEVEAQL
AVLGLEPTVVDAITTTLSLKSIDEIAQRVGEEHEAVKELRQFFEQVEAYG
YGDWVLFDASVVRGLAYYTGIVFEGFDREGKFRALCGGGRYDNLLTTYGS
PTPIPCAGFGFGDCVIVELLQEKRLLPDIPHVVDDVVIPFDESMRPHALA
VLRRLRDAGRSADIILDKKKVVQAFNYADRVGAVRAVLVAPEEWERGEVQ
VKMLRGFAVPLDRLV
Ligand information
Ligand ID5IQ
InChIInChI=1S/C9H8N2/c10-9-3-1-2-7-6-11-5-4-8(7)9/h1-6H,10H2
InChIKeyDTVYNUOOZIKEEX-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1cc2cnccc2c(c1)N
CACTVS 3.341Nc1cccc2cnccc12
ACDLabs 10.04n2ccc1c(cccc1N)c2
FormulaC9 H8 N2
NameISOQUINOLIN-5-AMINE;
5-AMINOISOQUINOLINE
ChEMBLCHEMBL216973
DrugBankDB04605
ZINCZINC000000154819
PDB chain4yp0 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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PDB4yp0 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)		C154 W155 R156 R165 E167 H168
Binding residue
(residue number reindexed from 1)		C108 W109 R110 R114 E116 H117
Annotation score1
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:4yp0, PDBe:4yp0, PDBj:4yp0
PDBsum4yp0
PubMed26249349
UniProtQ4DA54

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