Structure of PDB 5kzi Chain A Binding Site BS01

Receptor Information
>5kzi Chain A (length=273) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PLESQYQVGPLLGSGGFGSVYSGIRVSDNLPVAIKHVEKDRISDWGELPN
GTRVPMEVVLLKKVSSGFSGVIRLLDWFERPDSFVLILERPEPVQDLFDF
ITERGALQEELARSFFWQVLEAVRHCHNCGVLHRDIKDENILIDLNRGEL
KLIDFGSGALLKDTVYTDFDGTRVYSPPEWIRYHRYHGRSAAVWSLGILL
YDMVCGDIPFEHDEEIIRGQVFFRQRVSSECQHLIRWCLALRPSDRPTFE
EIQNHPWMQDVLLPQETAEIHLH
Ligand information
Ligand ID6YN
InChIInChI=1S/C22H21F2N7/c23-16-4-1-5-17(24)21(16)18-7-6-15-11-27-22(31(15)29-18)28-19-12-26-9-8-20(19)30-10-2-3-14(25)13-30/h1,4-9,11-12,14H,2-3,10,13,25H2,(H,27,28)/t14-/m0/s1
InChIKeyMLPJIYXHHVPOPK-AWEZNQCLSA-N
SMILES
SoftwareSMILES
CACTVS 3.385N[CH]1CCCN(C1)c2ccncc2Nc3ncc4ccc(nn34)c5c(F)cccc5F
OpenEye OEToolkits 2.0.5c1cc(c(c(c1)F)c2ccc3cnc(n3n2)Nc4cnccc4N5CCCC(C5)N)F
OpenEye OEToolkits 2.0.5c1cc(c(c(c1)F)c2ccc3cnc(n3n2)Nc4cnccc4N5CCC[C@@H](C5)N)F
CACTVS 3.385N[C@H]1CCCN(C1)c2ccncc2Nc3ncc4ccc(nn34)c5c(F)cccc5F
FormulaC22 H21 F2 N7
Name~{N}-[4-[(3~{S})-3-azanylpiperidin-1-yl]pyridin-3-yl]-2-[2,6-bis(fluoranyl)phenyl]imidazo[1,5-b]pyridazin-7-amine
ChEMBLCHEMBL3919646
DrugBank
ZINCZINC000144862485
PDB chain5kzi Chain A Residue 401 [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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PDB5kzi Discovery of imidazopyridazines as potent Pim-1/2 kinase inhibitors.
Resolution2.1 Å
Binding residue
(original residue number in PDB)		L44 F49 V52 A65 K67 L120 R122 V126 D128 E171 L174 I185 D186
Binding residue
(residue number reindexed from 1)		L12 F17 V20 A33 K35 L88 R90 V94 D96 E139 L142 I153 D154
Annotation score1
Binding affinityMOAD: ic50=0.07nM
PDBbind-CN: -logKd/Ki=10.00,IC50=0.1nM
BindingDB: IC50=0.08nM
Enzymatic activity
Catalytic site (original residue number in PDB) D167 K169 N172 D186 L193 T204
Catalytic site (residue number reindexed from 1) D135 K137 N140 D154 L161 T172
Enzyme Commision number 2.7.11.1: non-specific serine/threonine protein kinase.
Gene Ontology
Molecular Function
GO:0004672 protein kinase activity
GO:0004674 protein serine/threonine kinase activity
GO:0005524 ATP binding
Biological Process
GO:0006468 protein phosphorylation
GO:0043066 negative regulation of apoptotic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:5kzi, PDBe:5kzi, PDBj:5kzi
PDBsum5kzi
PubMed27769621
UniProtP11309|PIM1_HUMAN Serine/threonine-protein kinase pim-1 (Gene Name=PIM1)

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