Structure of PDB 4i5p Chain A Binding Site BS01

Receptor Information
>4i5p Chain A (length=284) 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
DRPSLDDIIRHDFFTQGFTPDRLSSSCCHTVPDF
Ligand information
Ligand ID1D1
InChIInChI=1S/C18H23N5O/c1-3-14-18(24)22(2)15-11-20-16(13-9-6-10-19-13)21-17(15)23(14)12-7-4-5-8-12/h6,9-12,14,19H,3-5,7-8H2,1-2H3/t14-/m1/s1
InChIKeyDBHNCRPFJNHKDP-CQSZACIVSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6CC[C@@H]1C(=O)N(c2cnc(nc2N1C3CCCC3)c4ccc[nH]4)C
CACTVS 3.370CC[C@H]1N(C2CCCC2)c3nc(ncc3N(C)C1=O)c4[nH]ccc4
CACTVS 3.370CC[CH]1N(C2CCCC2)c3nc(ncc3N(C)C1=O)c4[nH]ccc4
ACDLabs 12.01O=C1N(c3cnc(nc3N(C1CC)C2CCCC2)c4cccn4)C
OpenEye OEToolkits 1.7.6CCC1C(=O)N(c2cnc(nc2N1C3CCCC3)c4ccc[nH]4)C
FormulaC18 H23 N5 O
Name(7R)-8-cyclopentyl-7-ethyl-5-methyl-2-(1H-pyrrol-2-yl)-7,8-dihydropteridin-6(5H)-one
ChEMBL
DrugBank
ZINCZINC000095921023
PDB chain4i5p 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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PDB4i5p Selective and brain-permeable polo-like kinase-2 (Plk-2) inhibitors that reduce alpha-synuclein phosphorylation in rat brain.
Resolution1.738 Å
Binding residue
(original residue number in PDB)		L88 C96 A109 L159 E160 Y161 C162 F212
Binding residue
(residue number reindexed from 1)		L18 C26 A39 L89 E90 Y91 C92 F142
Annotation score1
Binding affinityMOAD: ic50=0.377uM
PDBbind-CN: -logKd/Ki=6.42,IC50=0.377uM
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

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Molecular Function
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Biological Process
External links
PDB RCSB:4i5p, PDBe:4i5p, PDBj:4i5p
PDBsum4i5p
PubMed23794260
UniProtQ9NYY3|PLK2_HUMAN Serine/threonine-protein kinase PLK2 (Gene Name=PLK2)

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