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 Talmapimod Ligand Info
Canonical SMILES CC1CN(C(CN1C(=O)C2=C(C=C3C(=C2)C(=CN3C)C(=O)C(=O)N(C)C)Cl)C)CC4=CC=C(C=C4)F
InChI 1S/C27H30ClFN4O3/c1-16-13-33(17(2)12-32(16)14-18-6-8-19(29)9-7-18)26(35)21-10-20-22(25(34)27(36)30(3)4)15-31(5)24(20)11-23(21)28/h6-11,15-17H,12-14H2,1-5H3/t16-,17+/m0/s1
InChIKey ZMELOYOKMZBMRB-DLBZAZTESA-N
PubChem Compound ID 9871074
Drug Binding Sites of Target  Top
PDB ID: 3HUB      Human p38 MAP Kinase in Complex with Scios-469
Method X-ray diffraction Resolution 2.25 Å Mutation Yes [1]
PDB Sequence
ERPTFYRQEL
13
NKTIWEVPER
23
YQNLSPVGSG
33
AYGSVCAAFD
43
TKTGLRVAVK
53

KLSRPFQSII
63
HAKRTYRELR
73
LLKHMKHENV
83
IGLLDVFTPA
93
RSLEEFNDVY
103

LVTHLMGADL
113
NNIVKSQKLT
123
DDHVQFLIYQ
133
ILRGLKYIHS
143
ADIIHRDLKP
153

SNLAVNEDSE
163
LKILDFGTRW
187
YRAPEIMLNW
197
MHYNQTVDIW
207
SVGCIMAELL
217

TGRTLFPGTD
227
HIDQLKLILR
237
LVGTPGAELL
247
KKISSESARN
257
YIQSLTQMPK
267

MNFANVFIGA
277
NPLAVDLLEK
287
MLVLDSDKRI
297
TAAQALAHAY
307
FAQYHDPDDE
317

PVADPYDQSL
327
ESRDLLIDEW
337
KSLTYDEVIS
347
FVPPP
Residue
Distance (Å)
VAL30
3.338
GLY31
4.507
TYR35
3.102
VAL38
3.825
ALA40
4.849
ALA51
3.482
VAL52
4.819
LYS53
3.814
LEU75
3.639
ILE84
3.692
GLY85
4.653
LEU86
3.690
LEU104
3.332
Residue
Distance (Å)
VAL105
4.000
THR106
3.590
HIS107
3.712
LEU108
3.802
MET109
2.945
GLY110
2.885
ALA111
3.619
ASP112
3.822
ASN115
3.230
SER154
4.958
ALA157
3.650
LEU167
3.816
PDB ID: 3ZSH      X-ray structure of p38alpha bound to SCIO-469
Method X-ray diffraction Resolution 2.05 Å Mutation No [2]
PDB Sequence
ERPTFYRQEL
13
IWEVPERYQN
26
LSPVGSGAYG
36
SVCAAFDTKT
46
GLRVAVKKLS
56

RPFQSIIHAK
66
RTYRELRLLK
76
HMKHENVIGL
86
LDVFTPARSL
96
EEFNDVYLVT
106

HLMGADLNNI
116
VKCQKLTDDH
126
VQFLIYQILR
136
GLKYIHSADI
146
IHRDLKPSNL
156

AVNEDCELKI
166
LDATRWYRAP
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

PYDQSFESRD
331
LLIDEWKSLT
341
YDEVISFVPP
351
P
Residue
Distance (Å)
VAL30
3.911
GLY31
4.213
TYR35
2.528
VAL38
4.069
ALA51
3.433
VAL52
4.622
LYS53
3.662
LEU75
3.983
ILE84
3.685
GLY85
4.927
LEU86
3.693
LEU104
3.086
Residue
Distance (Å)
VAL105
3.672
THR106
3.495
HIS107
3.710
LEU108
3.604
MET109
2.688
GLY110
2.953
ALA111
3.540
ASP112
3.524
ASN115
3.267
SER154
4.841
ALA157
3.610
LEU167
3.597
References  Top
REF 1 Fluorophore labeling of the glycine-rich loop as a method of identifying inhibitors that bind to active and inactive kinase conformations. J Am Chem Soc. 2010 Mar 31;132(12):4152-60.
REF 2 X-ray structure of p38Alpha bound to TAK-715: comparison with three classic inhibitors. Acta Crystallogr D Biol Crystallogr. 2012 Aug;68(Pt 8):1041-50.

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