Structure of PDB 2owb Chain A Binding Site BS02

Receptor Information
>2owb Chain A (length=294) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AKEIPEVLVDPRSRRRYVRGRFLGKGGFAKCFEISDADTKEVFAGKIVPK
SLLLKPHQREKMSMEISIHRSLAHQHVVGFHGFFEDNDFVFVVLELCRRR
SLLELHKRRKALTEPEARYYLRQIVLGCQYLHRNRVIHRDLKLGNLFLNE
DLEVKIGDFGLATKVEYDGERKKVLCGTPNYIAPEVLSKKGHSFEVDVWS
IGCIMYTLLVGKPPFETSCLKETYLRIKKNEYSIPKHINPVAASLIQKML
QTDPTARPTINELLNDEFFTSGYIPARLPITCLTIPPRFSIAPS
Ligand information
Ligand ID626
InChIInChI=1S/C23H24N6O2S/c1-27-8-10-28(11-9-27)17-6-4-16(5-7-17)23(31)24-22-19-14-29(15-20(19)25-26-22)21(30)13-18-3-2-12-32-18/h2-7,12,14-15,25H,8-11,13H2,1H3,(H,24,26,31)
InChIKeyTYYNSDQVFIOSFH-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341CN1CCN(CC1)c2ccc(cc2)C(=O)Nc3n[nH]c4cn(cc34)C(=O)Cc5sccc5
ACDLabs 10.04O=C(n4cc3nnc(NC(=O)c2ccc(N1CCN(C)CC1)cc2)c3c4)Cc5sccc5
OpenEye OEToolkits 1.5.0CN1CCN(CC1)c2ccc(cc2)C(=O)Nc3c4cn(cc4[nH]n3)C(=O)Cc5cccs5
FormulaC23 H24 N6 O2 S
Name4-(4-METHYLPIPERAZIN-1-YL)-N-[5-(2-THIENYLACETYL)-1,5-DIHYDROPYRROLO[3,4-C]PYRAZOL-3-YL]BENZAMIDE
ChEMBL
DrugBankDB07186
ZINCZINC000016052328
PDB chain2owb Chain A Residue 500 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB2owb Structure of the catalytic domain of human polo-like kinase 1.
Resolution2.1 Å
Binding residue
(original residue number in PDB)		L59 G62 A65 K66 C67 A80 K82 E131 C133 R136 F183
Binding residue
(residue number reindexed from 1)		L23 G26 A29 K30 C31 A44 K46 E95 C97 R100 F147
Annotation score1
Binding affinityMOAD: ic50=0.44uM
PDBbind-CN: -logKd/Ki=6.36,IC50=0.44uM
Enzymatic activity
Catalytic site (original residue number in PDB) D176 K178 G180 N181 D194 T214
Catalytic site (residue number reindexed from 1) D140 K142 G144 N145 D158 T178
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:2owb, PDBe:2owb, PDBj:2owb
PDBsum2owb
PubMed17461553
UniProtP53350|PLK1_HUMAN Serine/threonine-protein kinase PLK1 (Gene Name=PLK1)

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