Structure of PDB 8udc Chain A Binding Site BS01

Receptor Information
>8udc Chain A (length=397) Species: 7070 (Tribolium castaneum) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KEEELEGVCAEIREAISKIKAQAYDADESRFESNPITLNDLSLGKPIAKG
TNGVVYSAKVKDDNKYPFALKMMFNYDIQSNSMEILKAMYRETVPARMYA
SNHDLNNWEIELANRRKHLPPHPNIVAIFSVFTDRNMSLFLLMKRYDCNL
QSFLSTAPSTRTSLLLLAQLLEGVAHMTAHGIAHRDLKSDNLLLDTSEPE
SPILVISDFGCCLADKTNGLSLPYTSAEMDKGGNTALMAPEIICQKPGTA
SVLNYSKADLWAVGAIAYEIFNCHNPFYGPSRLKNANYKEGDLPKLPDEV
PTVIQALVANLLKRNPNKRLDPEVAANVCQLFLWAPSTWLKPGLKVPTSG
EILQWLLSLTTKVLCEGYPEYLLISSFLCRAKLANVRNALHWIQENL
Ligand information
Ligand IDWCK
InChIInChI=1S/C18H20N6OS/c1-12-16(26-17(19)21-12)15-6-7-20-18(23-15)22-13-2-4-14(5-3-13)24-8-10-25-11-9-24/h2-7H,8-11H2,1H3,(H2,19,21)(H,20,22,23)
InChIKeyGPSZYOIFQZPWEJ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01Cc1nc(N)sc1c1nc(Nc2ccc(cc2)N2CCOCC2)ncc1
CACTVS 3.385Cc1nc(N)sc1c2ccnc(Nc3ccc(cc3)N4CCOCC4)n2
OpenEye OEToolkits 2.0.7Cc1c(sc(n1)N)c2ccnc(n2)Nc3ccc(cc3)N4CCOCC4
FormulaC18 H20 N6 O S
Name(4P)-4-(2-amino-4-methyl-1,3-thiazol-5-yl)-N-[4-(morpholin-4-yl)phenyl]pyrimidin-2-amine
ChEMBL
DrugBank
ZINC
PDB chain8udc Chain A Residue 603 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8udc Structural Characterization of a small-molecule inhibitor of PINK1, a precursor tool compound for the study of Parkinson's disease
Resolution3.1 Å
Binding residue
(original residue number in PDB)		I168 A169 M294 Y297 D298 C299 S303 L344 D359
Binding residue
(residue number reindexed from 1)		I47 A48 M143 Y146 D147 C148 S152 L193 D208
Annotation score1
Enzymatic activity
Enzyme Commision number 2.7.11.1: non-specific serine/threonine protein kinase.
Gene Ontology
Molecular Function
GO:0004672 protein kinase activity
GO:0005524 ATP binding
Biological Process
GO:0006468 protein phosphorylation

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:8udc, PDBe:8udc, PDBj:8udc
PDBsum8udc
PubMed
UniProtD6WMX4|PINK1_TRICA Serine/threonine-protein kinase Pink1, mitochondrial (Gene Name=Pink1)

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