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 Quercetin Ligand Info
Canonical SMILES C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O)O
InChI 1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H
InChIKey REFJWTPEDVJJIY-UHFFFAOYSA-N
PubChem Compound ID 5280343
Drug Binding Sites of Target  Top
PDB ID: 4LMU      Crystal structure of Pim1 in complex with the inhibitor Quercetin (resulting from displacement of SKF86002)
Method X-ray diffraction Resolution 2.38 Å Mutation No [1]
PDB Sequence
SQYQVGPLLG
45
SGGFGSVYSG
55
IRVSDNLPVA
65
IKHVEKDRIS
75
DWGETRVPME
89

VVLLKKVSSG
99
FSGVIRLLDW
109
FERPDSFVLI
119
LERPEPVQDL
129
FDFITERGAL
139

QEELARSFFW
149
QVLEAVRHCH
159
NCGVLHRDIK
169
DENILIDLNR
179
GELKLIDFGS
189

GALLKDTVYT
199
DFDGTRVYSP
209
PEWIRYHRYH
219
GRSAAVWSLG
229
ILLYDMVCGD
239

IPFEHDEEII
249
RGQVFFRQRV
259
SSECQHLIRW
269
CLALRPSDRP
279
TFEEIQNHPW
289

MQDVLLPQET
299
AEIHL
Residue
Distance (Å)
LEU44
3.563
PHE49
3.711
VAL52
3.874
ALA65
3.455
LYS67
2.749
GLU89
2.973
ILE104
3.524
LEU120
3.498
GLU121
3.001
Residue
Distance (Å)
ARG122
3.621
PRO123
3.548
VAL126
3.296
ASP128
4.672
LEU174
3.440
ILE185
3.678
ASP186
3.124
PHE187
3.966
PDB ID: 2O3P      Crystal structure of Pim1 with Quercetin
Method X-ray diffraction Resolution 2.24 Å Mutation No [2]
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
VFFRQRVSSE
262
CQHLIRWCLA
272
LRPSDRPTFE
282

EIQNHPWMQD
292
VLLPQETAEI
302
HLHS
Residue
Distance (Å)
LEU44
3.456
PHE49
3.167
VAL52
3.742
ALA65
3.444
LYS67
2.573
GLU89
4.417
ILE104
3.808
LEU120
3.952
Residue
Distance (Å)
GLU121
2.953
ARG122
2.918
PRO123
3.178
VAL126
3.179
LEU174
3.642
ILE185
3.649
ASP186
3.287
References  Top
REF 1 Kinase crystal identification and ATP-competitive inhibitor screening using the fluorescent ligand SKF86002. Acta Crystallogr D Biol Crystallogr. 2014 Feb;70(Pt 2):392-404.
REF 2 Characterization of a potent and selective small-molecule inhibitor of the PIM1 kinase. Mol Cancer Ther. 2007 Jan;6(1):163-72.

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