Structure of PDB 4k1b Chain A Binding Site BS01

Receptor Information
>4k1b 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 ID1OC
InChIInChI=1S/C26H24F2N8O/c27-20-4-2-1-3-17(20)16-9-18-22(14-32-24(18)31-11-16)34-26(37)19-12-33-36-8-6-23(35-25(19)36)30-10-15-5-7-29-13-21(15)28/h1-4,6,8-9,11-12,14-15,21,29H,5,7,10,13H2,(H,30,35)(H,31,32)(H,34,37)/t15-,21+/m1/s1
InChIKeyBEXSRDRFSVXXPU-VFNWGFHPSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01Fc1ccccc1c2cc3c(nc2)ncc3NC(=O)c4c5nc(ccn5nc4)NCC6CCNCC6F
CACTVS 3.370F[C@H]1CNCC[C@@H]1CNc2ccn3ncc(C(=O)Nc4c[nH]c5ncc(cc45)c6ccccc6F)c3n2
OpenEye OEToolkits 1.7.6c1ccc(c(c1)c2cc3c(c[nH]c3nc2)NC(=O)c4cnn5c4nc(cc5)NCC6CCNCC6F)F
CACTVS 3.370F[CH]1CNCC[CH]1CNc2ccn3ncc(C(=O)Nc4c[nH]c5ncc(cc45)c6ccccc6F)c3n2
OpenEye OEToolkits 1.7.6c1ccc(c(c1)c2cc3c(c[nH]c3nc2)NC(=O)c4cnn5c4nc(cc5)NC[C@H]6CCNC[C@@H]6F)F
FormulaC26 H24 F2 N8 O
NameN-[5-(2-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-({[(3R,4R)-3-fluoropiperidin-4-yl]methyl}amino)pyrazolo[1,5-a]pyrimidine-3-carboxamide
ChEMBLCHEMBL2387464
DrugBank
ZINCZINC000096270691
PDB chain4k1b Chain A Residue 402 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB4k1b Discovery of novel pyrazolo[1,5-a]pyrimidines as potent pan-Pim inhibitors by structure- and property-based drug design.
Resolution2.082 Å
Binding residue
(original residue number in PDB)		L44 V52 A65 K67 E121 V126 D128 E171 L174 D186
Binding residue
(residue number reindexed from 1)		L12 V20 A33 K35 E89 V94 D96 E139 L142 D154
Annotation score1
Binding affinityMOAD: Ki=0.003nM
PDBbind-CN: -logKd/Ki=11.52,Ki=0.003nM
BindingDB: Ki=0.003000nM
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:4k1b, PDBe:4k1b, PDBj:4k1b
PDBsum4k1b
PubMed23623490
UniProtP11309|PIM1_HUMAN Serine/threonine-protein kinase pim-1 (Gene Name=PIM1)

[Back to BioLiP]