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 RO-3201195 Ligand Info
Canonical SMILES C1=CC(=CC(=C1)OCC(CO)O)C(=O)C2=C(N(N=C2)C3=CC=C(C=C3)F)N
InChI 1S/C19H18FN3O4/c20-13-4-6-14(7-5-13)23-19(21)17(9-22-23)18(26)12-2-1-3-16(8-12)27-11-15(25)10-24/h1-9,15,24-25H,10-11,21H2/t15-/m0/s1
InChIKey IJDQETGUEUJVTB-HNNXBMFYSA-N
PubChem Compound ID 5327067
Drug Binding Sites of Target  Top
PDB ID: 2BAQ      p38alpha bound to Ro3201195
Method X-ray diffraction Resolution 2.80 Å Mutation Yes [1]
PDB Sequence
RPTFYRQELN
14
KTIWEVPERY
24
QNLSPIGSGA
34
YGSVCAAFDT
44
KTGLRVAVKK
54

LSRPFQSIIH
64
AKRTYRELRL
74
LKHMKHENVI
84
GLLDVFTPAR
94
SLEEFNDVYL
104

VTHLMGADLL
122
TDDHVQFLIY
132
QILRGLKYIH
142
SADIIHRDLK
152
PSNLAVNEDE
163

LKILDFGLAY
182
VATRWYRAPE
192
IMLNWMHYNQ
202
TVDIWSVGCI
212
MAELLTGRTL
222

FPGTDHIDQL
232
KLILRLVGTP
242
GAELLKKISS
252
ESARNYIQSL
262
TQMPKMNFAN
272

VFIGANPLAV
282
DLLEKMLVLD
292
SDKRITAAQA
302
LAHAYFAQYH
312
DPDDEPVADP
322

YDQSFESRDL
332
LIDEWKSLTY
342
DEVISFVPP
Residue
Distance (Å)
ILE30
3.415
VAL38
3.525
ALA40
4.187
ARG49
4.537
ALA51
3.378
VAL52
4.769
LYS53
3.570
GLU71
4.268
LEU75
3.557
ILE84
3.411
LEU86
4.825
LEU104
3.080
THR106
2.914
Residue
Distance (Å)
HIS107
3.148
LEU108
3.048
MET109
2.891
GLY110
3.387
ALA111
3.635
ASP112
3.157
ALA157
4.170
LEU167
4.215
ASP168
3.283
PHE169
4.733
GLY170
4.760
LEU171
3.502
PDB ID: 2GFS      P38 Kinase Crystal Structure in complex with RO3201195
Method X-ray diffraction Resolution 1.75 Å Mutation No [2]
PDB Sequence
RPTFYRQELN
14
KTIWEVPERY
24
QNLSPVGSGA
34
YGSVCAAFDT
44
KTGLRVAVKK
54

LSRPFQSIIH
64
AKRTYRELRL
74
LKHMKHENVI
84
GLLDVFTPAR
94
SLEEFNDVYL
104

VTHLMGADLN
114
NIVKCQKLTD
124
DHVQFLIYQI
134
LRGLKYIHSA
144
DIIHRDLKPS
154

NLAVNEDCEL
164
KILDFHTDDE
178
MTGYVATRWY
188
RAPEIMLNWM
198
HYNQTVDIWS
208

VGCIMAELLT
218
GRTLFPGTDH
228
IDQLKLILRL
238
VGTPGAELLK
248
KISSESARNY
258

IQSLTQMPKM
268
NFANVFIGAN
278
PLAVDLLEKM
288
LVLDSDKRIT
298
AAQALAHAYF
308

AQYHDPDDEP
318
VADPYDQSFE
328
SRDLLIDEWK
338
SLTYDEVISF
348
VPPP
Residue
Distance (Å)
VAL30
4.213
TYR35
3.098
VAL38
4.653
ARG49
3.583
ALA51
3.465
LYS53
3.664
GLU71
4.040
LEU75
3.204
ILE84
4.137
LEU86
4.801
LEU104
3.248
Residue
Distance (Å)
THR106
2.766
HIS107
3.004
LEU108
3.618
MET109
2.721
GLY110
3.227
ALA111
3.704
ASP112
3.941
ALA157
4.316
LEU167
3.945
ASP168
4.150
References  Top
REF 1 Prevention of MKK6-dependent activation by binding to p38alpha MAP kinase. Biochemistry. 2005 Dec 20;44(50):16475-90.
REF 2 Discovery of S-[5-amino-1-(4-fluorophenyl)-1H-pyrazol-4-yl]-[3-(2,3-dihydroxypropoxy)phenyl]methanone (RO3201195), an orally bioavailable and highl... J Med Chem. 2006 Mar 9;49(5):1562-75.

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