Target Binding Site Detail

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Target General Information
Ligand General Information
Drug Binding Sites of Target
References
Target General Information  Top
Target ID T50594 Target Info
Target Name Serine/threonine-protein kinase pim-1 (PIM1)
Synonyms Pim-1 proto-oncogene, serine/threonine kinase; PIM
Target Type Clinical trial Target
Gene Name PIM1
Biochemical Class Kinase
UniProt ID
PIM1_HUMAN
Ligand General Information  Top
Ligand Name (2e)-3-{3-[6-(4-Methyl-1,4-Diazepan-1-Yl)pyrazin-2-Yl]phenyl}prop-2-Enoic Acid Ligand Info
Canonical SMILES CN1CCCN(CC1)C2=NC(=CN=C2)C3=CC=CC(=C3)C=CC(=O)O
InChI 1S/C19H22N4O2/c1-22-8-3-9-23(11-10-22)18-14-20-13-17(21-18)16-5-2-4-15(12-16)6-7-19(24)25/h2,4-7,12-14H,3,8-11H2,1H3,(H,24,25)/b7-6+
InChIKey DTBFDAJNODVUMF-VOTSOKGWSA-N
PubChem Compound ID 24811794
Drug Binding Sites of Target  Top
PDB ID: 2XJ2      Protein kinase Pim-1 in complex with small molecule inhibitor
Method X-ray diffraction Resolution 2.20 Å Mutation No [1]
PDB Sequence
PLESQYQVGP
42
LLGSGGFGSV
52
YSGIRVSDNL
62
PVAIKHVEKD
72
RISDWGELPN
82

GTRVPMEVVL
92
LKKVSSGFSG
102
VIRLLDWFER
112
PDSFVLILER
122
PEPVQDLFDF
132

ITERGALQEE
142
LARSFFWQVL
152
EAVRHCHNCG
162
VLHRDIKDEN
172
ILIDLNRGEL
182

KLIDFGSGAL
192
LKDTVYTDFD
202
GTRVYSPPEW
212
IRYHRYHGRS
222
AAVWSLGILL
232

YDMVCGDIPF
242
EHDEEIIRGQ
252
VFFRQRVSEC
263
QHLIRWCLAL
273
RPSDRPTFEE
283

IQNHPWMQDV
293
LLPQETAEIH
303
LHS
Residue
Distance (Å)
LEU44
3.566
GLY45
4.056
PHE49
3.734
VAL52
4.092
ALA65
3.442
LYS67
2.839
GLU89
4.472
ILE104
4.076
LEU120
3.664
GLU121
3.435
Residue
Distance (Å)
ARG122
4.032
PRO123
4.690
VAL126
4.406
ASP128
3.441
GLU171
3.555
ASN172
3.391
LEU174
3.580
ILE185
3.648
ASP186
3.010
PHE187
4.904
PDB ID: 3F2A      Crystal structure of human Pim-1 in complex with DAPPA
Method X-ray diffraction Resolution 1.90 Å Mutation No [2]
PDB Sequence
EPLESQYQVG
41
PLLGSGGFGS
51
VYSGIRVSDN
61
LPVAIKHVEK
71
DRISDWGELP
81

NGTRVPMEVV
91
LLKKVSSGFS
101
GVIRLLDWFE
111
RPDSFVLILE
121
RPEPVQDLFD
131

FITERGALQE
141
ELARSFFWQV
151
LEAVRHCHNC
161
GVLHRDIKDE
171
NILIDLNRGE
181

LKLIDFGSGA
191
LLKDTVYTDF
201
DGTRVYSPPE
211
WIRYHRYHGR
221
SAAVWSLGIL
231

LYDMVCGDIP
241
FEHDEEIIRG
251
QVFFRQRVSE
262
CQHLIRWCLA
272
LRPSDRPTFE
282

EIQNHPWMQD
292
VLLPQETAEI
302
HLHSLS
Residue
Distance (Å)
LEU44
3.594
GLY45
3.992
PHE49
3.519
VAL52
3.684
ALA65
3.520
LYS67
2.819
GLU89
4.562
ILE104
4.123
LEU120
3.686
GLU121
3.439
Residue
Distance (Å)
ARG122
3.889
PRO123
4.776
VAL126
4.336
ASP128
3.650
GLU171
3.649
ASN172
3.538
LEU174
3.615
ILE185
3.693
ASP186
2.951
PHE187
4.755
References  Top
REF 1 A crystallographic fragment screen identifies cinnamic acid derivatives as starting points for potent Pim-1 inhibitors. Acta Crystallogr D Biol Crystallogr. 2011 Mar;67(Pt 3):156-66.
REF 2 Hit to lead account of the discovery of a new class of inhibitors of Pim kinases and crystallographic studies revealing an unusual kinase binding mode. J Med Chem. 2009 Apr 9;52(7):1814-27.

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