Structure of PDB 8uct Chain A Binding Site BS01

Receptor Information
>8uct Chain A (length=391) Species: 7070 (Tribolium castaneum) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KEEELEGVCAEIREAISKIKAQYYDIDESRFESNPITLNDLSLGKPIAKG
TNGVVYSAKVKDDNKYPFALKMMFNYDIQSNSMEILKAMYRETVPARMYA
WEIELANRRKHLPPHPNIVAIFSVFTDRNMSLFLLMKRYDCNLQSFLSTA
PSTRTSLLLLAQLLEGVAHMTAHGIAHRDLKSDNLLLDTSEPESPILVIS
DFGCCLADKTNGLSLPYTSAEMDKGGNTALMAPEIICQKPGTASVLNYSK
ADLWAVGAIAYEIFNCHNPFYGPSRLKNANYKEGDLPKLPDEVPTVIQAL
VANLLKRNPNKRLDPEVAANVCQLFLWAPSTWLKPGLKVPTSGEILQWLL
SLTTKVLCEGTYPEYLLISSFLCRAKLANVRNALHWIQENL
Ligand information
Ligand ID3YT
InChIInChI=1S/C19H23N9O/c20-15-6-1-2-7-16(15)26-19-22-11-14(17(21)29)18(27-19)25-12-4-3-5-13(10-12)28-23-8-9-24-28/h3-5,8-11,15-16H,1-2,6-7,20H2,(H2,21,29)(H2,22,25,26,27)/t15-,16+/m0/s1
InChIKeyTXGKRVFSSHPBAJ-JKSUJKDBSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1cc(cc(c1)n2nccn2)Nc3c(cnc(n3)NC4CCCCC4N)C(=O)N
ACDLabs 12.01O=C(N)c1cnc(nc1Nc2cccc(c2)n3nccn3)NC4CCCCC4N
CACTVS 3.385N[C@H]1CCCC[C@H]1Nc2ncc(C(N)=O)c(Nc3cccc(c3)n4nccn4)n2
OpenEye OEToolkits 1.7.6c1cc(cc(c1)n2nccn2)Nc3c(cnc(n3)N[C@@H]4CCCC[C@@H]4N)C(=O)N
CACTVS 3.385N[CH]1CCCC[CH]1Nc2ncc(C(N)=O)c(Nc3cccc(c3)n4nccn4)n2
FormulaC19 H23 N9 O
Name2-{[(1R,2S)-2-aminocyclohexyl]amino}-4-{[3-(2H-1,2,3-triazol-2-yl)phenyl]amino}pyrimidine-5-carboxamide
ChEMBLCHEMBL2177736
DrugBank
ZINCZINC000095572830
PDB chain8uct Chain A Residue 604 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8uct Characterization of a new family of PINK1 inhibitors
Resolution2.93 Å
Binding residue
(original residue number in PDB)		A169 M294 K295 R296 Y297 D298 D341 L344 D359
Binding residue
(residue number reindexed from 1)		A48 M136 K137 R138 Y139 D140 D183 L186 D201
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:8uct, PDBe:8uct, PDBj:8uct
PDBsum8uct
PubMed
UniProtD6WMX4|PINK1_TRICA Serine/threonine-protein kinase Pink1, mitochondrial (Gene Name=Pink1)

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