Structure of PDB 3dbc Chain A Binding Site BS01

Receptor Information
>3dbc Chain A (length=261) Species: 7955 (Danio rerio) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KEIPDVLVDPRTMKRYMRGRFLGKGGFAKCYEITDMDTKEVFAGKVVPKS
MLLKPHQKEKMSTEIAIHKSLDNPHVVGFHGFFEDDDFVYVVLEICRRRS
LLELHKRRKAVTEPEARYFMRQTIQGVQYLHNNRVIHRDLKLGNLFLNDD
MDVKIGDFGLATKIHSFEVDIWSLGCILYTLLVGKPPFETSCLKETYIRI
KKNEYSVPRHINPVASALIRRMLHADPTLRPSVAELLTDEFFTSGYAPMR
LPTSCLTVPPR
Ligand information
Ligand ID2FR
InChIInChI=1S/C24H25N5O/c1-16(19-8-4-3-5-9-19)27-24-14-22-21(15-26-24)17(2)28-29(22)20-10-6-7-18(13-20)11-12-23(25)30/h3-10,13-16H,11-12H2,1-2H3,(H2,25,30)(H,26,27)/t16-/m0/s1
InChIKeyZFGCLYUGFRNYFE-INIZCTEOSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=C(N)CCc1cc(ccc1)n4nc(c2c4cc(nc2)NC(c3ccccc3)C)C
CACTVS 3.341C[CH](Nc1cc2n(nc(C)c2cn1)c3cccc(CCC(N)=O)c3)c4ccccc4
OpenEye OEToolkits 1.5.0Cc1c2cnc(cc2n(n1)c3cccc(c3)CCC(=O)N)NC(C)c4ccccc4
CACTVS 3.341C[C@H](Nc1cc2n(nc(C)c2cn1)c3cccc(CCC(N)=O)c3)c4ccccc4
OpenEye OEToolkits 1.5.0Cc1c2cnc(cc2n(n1)c3cccc(c3)CCC(=O)N)N[C@@H](C)c4ccccc4
FormulaC24 H25 N5 O
Name3-[3-(3-methyl-6-{[(1S)-1-phenylethyl]amino}-1H-pyrazolo[4,3-c]pyridin-1-yl)phenyl]propanamide;
3-{3-[3-methyl-6-(1-phenyl-ethylamino)-pyrazolo[4,3-c]pyridin-1-yl]-phenyl}-propionamide
ChEMBL
DrugBankDB06963
ZINCZINC000020149008
PDB chain3dbc Chain A Residue 313 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3dbc Design and synthesis of 2-amino-pyrazolopyridines as Polo-like kinase 1 inhibitors.
Resolution3.35 Å
Binding residue
(original residue number in PDB)		L45 C53 L116 C119 R122 F169
Binding residue
(residue number reindexed from 1)		L22 C30 L93 C96 R99 F146
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) D162 K164 G166 N167 D180
Catalytic site (residue number reindexed from 1) D139 K141 G143 N144 D157
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:3dbc, PDBe:3dbc, PDBj:3dbc
PDBsum3dbc
PubMed18793847
UniProtQ4KMI8

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