Structure of PDB 3dbf Chain A Binding Site BS01

Receptor Information
>3dbf 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 ID5FR
InChIInChI=1S/C30H34ClN7O3/c1-18-24-17-33-29(16-26(24)38(36-18)23-13-19(4-7-28(32)39)12-21(31)15-23)35-25-6-5-20(14-27(25)41-3)30(40)34-22-8-10-37(2)11-9-22/h5-6,12-17,22H,4,7-11H2,1-3H3,(H2,32,39)(H,33,35)(H,34,40)
InChIKeyNRECIWMNKXRLNI-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341COc1cc(ccc1Nc2cc3n(nc(C)c3cn2)c4cc(Cl)cc(CCC(N)=O)c4)C(=O)NC5CCN(C)CC5
OpenEye OEToolkits 1.5.0Cc1c2cnc(cc2n(n1)c3cc(cc(c3)Cl)CCC(=O)N)Nc4ccc(cc4OC)C(=O)NC5CCN(CC5)C
ACDLabs 10.04O=C(N)CCc1cc(cc(Cl)c1)n5nc(c2c5cc(nc2)Nc4ccc(C(=O)NC3CCN(C)CC3)cc4OC)C
FormulaC30 H34 Cl N7 O3
Name4-({1-[3-(3-amino-3-oxopropyl)-5-chlorophenyl]-3-methyl-1H-pyrazolo[4,3-c]pyridin-6-yl}amino)-3-methoxy-N-(1-methylpipe ridin-4-yl)benzamide;
4-{1-[3-(2-carbamoyl-ethyl)-5-chloro-phenyl]-3-methyl-1H-pyrazolo[4,3-c]pyridin-6-ylamino}-3-methoxy-N-(1-methyl-piperi din-4-yl)-benzamide
ChEMBL
DrugBank
ZINCZINC000034285223
PDB chain3dbf Chain A Residue 1 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3dbf Design and synthesis of 2-amino-pyrazolopyridines as Polo-like kinase 1 inhibitors.
Resolution3.2 Å
Binding residue
(original residue number in PDB)		L45 K47 A66 E117 C119 R120 R122 F169
Binding residue
(residue number reindexed from 1)		L22 K24 A43 E94 C96 R97 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:3dbf, PDBe:3dbf, PDBj:3dbf
PDBsum3dbf
PubMed18793847
UniProtQ4KMI8

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