Structure of PDB 4i6h Chain A Binding Site BS01

Receptor Information
>4i6h Chain A (length=285) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RIIVDPTTGKRYSRGKTLGKGGFAKCYEMTDLTNNKVYAAKIIPHSRVSK
PHQREKIDKEIELHRILHHKHVVQFYHYFEDKENIYILLEYCSRRSMAHI
LKARKVLTEPEVRYYLRQIVSGLKYLHEQEILHRDLKLGNFFINESMELK
VGDFGLAARLEPLEHRRRTICGTPNYLSPEVLNKQGHGAESDIWALGCVM
YTMLLGRPPFETTNLKETYRSIREARYTMPSSLLAPAKHLIASMLSKNPE
DRPSLDDIIRHDFFTQGFTPDRLSSSCCHTVPDFH
Ligand information
Ligand ID1C8
InChIInChI=1S/C20H23N7OS/c1-3-15-19(28)25(2)16-10-22-20(24-18(16)27(15)13-6-4-5-7-13)26-9-8-21-17(26)14-11-29-12-23-14/h8-13,15H,3-7H2,1-2H3/t15-/m1/s1
InChIKeyHGHXLCCYGNWFLX-OAHLLOKOSA-N
SMILES
SoftwareSMILES
CACTVS 3.370CC[CH]1N(C2CCCC2)c3nc(ncc3N(C)C1=O)n4ccnc4c5cscn5
CACTVS 3.370CC[C@H]1N(C2CCCC2)c3nc(ncc3N(C)C1=O)n4ccnc4c5cscn5
OpenEye OEToolkits 1.7.6CCC1C(=O)N(c2cnc(nc2N1C3CCCC3)n4ccnc4c5cscn5)C
OpenEye OEToolkits 1.7.6CC[C@@H]1C(=O)N(c2cnc(nc2N1C3CCCC3)n4ccnc4c5cscn5)C
ACDLabs 12.01O=C5N(c1c(nc(nc1)n2ccnc2c3ncsc3)N(C4CCCC4)C5CC)C
FormulaC20 H23 N7 O S
Name(7R)-8-cyclopentyl-7-ethyl-5-methyl-2-[2-(1,3-thiazol-4-yl)-1H-imidazol-1-yl]-7,8-dihydropteridin-6(5H)-one
ChEMBL
DrugBank
ZINCZINC000095921025
PDB chain4i6h Chain A Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4i6h Selective & Brain-Permeable Polo-like Kinase-2 (Plk-2) Inhibitors that Reduce alpha-Synuclein Phosphorylation in Rat Brain
Resolution1.91 Å
Binding residue
(original residue number in PDB)		L88 K90 C96 A109 V143 L159 E160 Y161 C162 R165 F212
Binding residue
(residue number reindexed from 1)		L18 K20 C26 A39 V73 L89 E90 Y91 C92 R95 F142
Annotation score1
Binding affinityMOAD: ic50=0.005uM
PDBbind-CN: -logKd/Ki=8.30,IC50=5nM
Enzymatic activity
Catalytic site (original residue number in PDB) D205 K207 G209 N210 D223 T243
Catalytic site (residue number reindexed from 1) D135 K137 G139 N140 D153 T173
Enzyme Commision number 2.7.11.21: polo 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:4i6h, PDBe:4i6h, PDBj:4i6h
PDBsum4i6h
PubMed23794260
UniProtQ9NYY3|PLK2_HUMAN Serine/threonine-protein kinase PLK2 (Gene Name=PLK2)

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