Structure of PDB 6no9 Chain A Binding Site BS01

Receptor Information
>6no9 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 IDKUV
InChIInChI=1S/C20H22F3N7OS/c1-29-20(30-7-5-10(21)13(24)6-8-30)14(9-26-29)27-18(31)16-17(25)32-19(28-16)15-11(22)3-2-4-12(15)23/h2-4,9-10,13H,5-8,24-25H2,1H3,(H,27,31)/t10-,13-/m1/s1
InChIKeyNHXVGMQFCYBLTL-ZWNOBZJWSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Cn1ncc(NC(=O)c2nc(sc2N)c3c(F)cccc3F)c1N4CC[C@@H](N)[C@H](F)CC4
OpenEye OEToolkits 2.0.6Cn1c(c(cn1)NC(=O)c2c(sc(n2)c3c(cccc3F)F)N)N4CC[C@H]([C@@H](CC4)F)N
CACTVS 3.385Cn1ncc(NC(=O)c2nc(sc2N)c3c(F)cccc3F)c1N4CC[CH](N)[CH](F)CC4
ACDLabs 12.01n3(c(c(NC(c2nc(c1c(cccc1F)F)sc2N)=O)cn3)N4CCC(C(F)CC4)N)C
OpenEye OEToolkits 2.0.6Cn1c(c(cn1)NC(=O)c2c(sc(n2)c3c(cccc3F)F)N)N4CCC(C(CC4)F)N
FormulaC20 H22 F3 N7 O S
Name5-amino-N-{5-[(4R,5R)-4-amino-5-fluoroazepan-1-yl]-1-methyl-1H-pyrazol-4-yl}-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide
ChEMBLCHEMBL3648680
DrugBank
ZINCZINC000169699294
PDB chain6no9 Chain A Residue 504 [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]
PDB6no9 Optimization of Pan-Pim Kinase Activity and Oral Bioavailability Leading to Diaminopyrazole (GDC-0339) for the Treatment of Multiple Myeloma.
Resolution1.712 Å
Binding residue
(original residue number in PDB)		L44 F49 A65 K67 L120 E121 R122 V126 E171 L174 I185 D186
Binding residue
(residue number reindexed from 1)		L12 F17 A33 K35 L88 E89 R90 V94 E139 L142 I153 D154
Annotation score1
Binding affinityMOAD: Ki=0.03nM
PDBbind-CN: -logKd/Ki=10.52,Ki=0.03nM
BindingDB: Ki=0.030000nM
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:6no9, PDBe:6no9, PDBj:6no9
PDBsum6no9
PubMed30715878
UniProtP11309|PIM1_HUMAN Serine/threonine-protein kinase pim-1 (Gene Name=PIM1)

[Back to BioLiP]