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 T65864 Target Info
Target Name Stress-activated protein kinase 2a (p38 alpha)
Synonyms SAPK2A; P38 mitogen activatedprotein kinase; P38 Mitogen-activatedprotein kinase alpha; Mitogen-activated protein kinase p38 alpha; Mitogen-activated protein kinase 14; MXI2; MAX-interacting protein 2; MAPK 14; MAP kinase p38alpha; MAP kinase p38 alpha; MAP kinase MXI2; MAP kinase 14; Cytokine suppressive anti-inflammatory drug-binding protein; Cytokine suppressive anti-inflammatory drug binding protein; CSPB1; CSBP2; CSBP1; CSBP; CSAID-binding protein; CSAID binding protein; CRK1
Target Type Clinical trial Target
Gene Name MAPK14
Biochemical Class Kinase
UniProt ID
MK14_HUMAN
Ligand General Information  Top
Ligand Name Sorafenib Ligand Info
Canonical SMILES CNC(=O)C1=NC=CC(=C1)OC2=CC=C(C=C2)NC(=O)NC3=CC(=C(C=C3)Cl)C(F)(F)F
InChI 1S/C21H16ClF3N4O3/c1-26-19(30)18-11-15(8-9-27-18)32-14-5-2-12(3-6-14)28-20(31)29-13-4-7-17(22)16(10-13)21(23,24)25/h2-11H,1H3,(H,26,30)(H2,28,29,31)
InChIKey MLDQJTXFUGDVEO-UHFFFAOYSA-N
PubChem Compound ID 216239
Drug Binding Sites of Target  Top
PDB ID: 3GCS      Human P38 MAP kinase in complex with Sorafenib
Method X-ray diffraction Resolution 2.10 Å Mutation Yes [1]
PDB Sequence
RPTFYRQELN
14
KTIWEVPERY
24
QNLSPVGYGS
37
VCAAFDTKTG
47
LRVAVKKLSR
57

PFQSIIHAKR
67
TYRELRLLKH
77
MKHENVIGLL
87
DVFTPARSLE
97
EFNDVYLVTH
107

LMGADLNNIV
117
KSQKLTDDHV
127
QFLIYQILRG
137
LKYIHSADII
147
HRDLKPSNLA
157

VNEDSELKIL
167
DFGTRWYRAP
191
EIMLNWMHYN
201
QTVDIWSVGC
211
IMAELLTGRT
221

LFPGTDHIDQ
231
LKLILRLVGT
241
PGAELLKKIS
251
SESARNYIQS
261
LTQMPKMNFA
271

NVFIGANPLA
281
VDLLEKMLVL
291
DSDKRITAAQ
301
ALAHAYFAQY
311
HDPDDEPVAD
321

PYDQSLESRD
331
LLIDEWKSLT
341
YDEVISFVPP
351
P
Residue
Distance (Å)
VAL30
4.006
VAL38
3.625
ALA51
3.414
LYS53
4.202
ARG70
3.641
GLU71
2.561
LEU74
3.685
LEU75
3.880
MET78
3.955
VAL83
3.505
ILE84
3.318
LEU104
4.199
THR106
3.613
Residue
Distance (Å)
HIS107
4.241
LEU108
3.302
MET109
2.698
GLY110
4.136
ILE141
3.375
ILE146
3.629
ILE147
4.756
HIS148
3.287
ILE166
3.398
LEU167
3.582
ASP168
2.805
PHE169
3.268
PDB ID: 3HEG      P38 in complex with Sorafenib
Method X-ray diffraction Resolution 2.20 Å Mutation No [2]
PDB Sequence
RPTFYRQELN
14
KTIWEVPERY
24
QNLSPVYGSV
38
CAAFDTKTGL
48
RVAVKKLSRP
58

FQSIIHAKRT
68
YRELRLLKHM
78
KHENVIGLLD
88
VFTPARSLEE
98
FNDVYLVTHL
108

MGADLNNIVK
118
CQKLTDDHVQ
128
FLIYQILRGL
138
KYIHSADIIH
148
RDLKPSNLAV
158

NEDCELKILD
168
FGYVATRWYR
189
APEIMLNWMH
199
YNQTVDIWSV
209
GCIMAELLTG
219

RTLFPGTDHI
229
DQLKLILRLV
239
GTPGAELLKK
249
ISSESARNYI
259
QSLTQMPKMN
269

FANVFIGANP
279
LAVDLLEKML
289
VLDSDKRITA
299
AQALAHAYFA
309
QYHDPDDEPV
319

ADPYDQSFES
329
RDLLIDEWKS
339
LTYDEVISFV
349
PPP
Residue
Distance (Å)
VAL30
3.587
TYR35
4.472
VAL38
3.745
ALA51
3.640
LYS53
3.644
GLU71
2.724
LEU74
3.405
LEU75
3.735
MET78
3.698
VAL83
3.411
ILE84
3.329
LEU104
4.406
THR106
3.214
Residue
Distance (Å)
HIS107
3.498
LEU108
4.151
MET109
3.188
GLY110
4.368
ILE141
3.646
ILE146
3.694
ILE147
4.686
HIS148
3.118
ILE166
3.283
LEU167
3.431
ASP168
2.923
PHE169
3.609
References  Top
REF 1 Development of a fluorescent-tagged kinase assay system for the detection and characterization of allosteric kinase inhibitors. J Am Chem Soc. 2009 Sep 23;131(37):13286-96.
REF 2 Analysis of imatinib and sorafenib binding to p38alpha compared with c-Abl and b-Raf provides structural insights for understanding the selectivity of inhibitors targeting the DFG-out form of protein kinases. Biochemistry. 2010 May 4;49(17):3611-8.

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