Target Binding Site Detail
| 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 | |||||
| Ligand General Information | Top | ||||
|---|---|---|---|---|---|
| Ligand Name | N-(3-{[7-Methoxy-6-(2-Pyrrolidin-1-Ylethoxy)quinazolin-4-Yl]amino}-4-Methylphenyl)-2-Morpholin-4-Ylisonicotinamide | Ligand Info | |||
| Canonical SMILES | CC1=C(C=C(C=C1)NC(=O)C2=CC(=NC=C2)N3CCOCC3)NC4=NC=NC5=CC(=C(C=C54)OCCN6CCCC6)OC | ||||
| InChI | 1S/C32H37N7O4/c1-22-5-6-24(36-32(40)23-7-8-33-30(17-23)39-12-14-42-15-13-39)18-26(22)37-31-25-19-29(43-16-11-38-9-3-4-10-38)28(41-2)20-27(25)34-21-35-31/h5-8,17-21H,3-4,9-16H2,1-2H3,(H,36,40)(H,34,35,37) | ||||
| InChIKey | LGTPGGBSDIEHKM-UHFFFAOYSA-N | ||||
| PubChem Compound ID | 5327065 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 2BAK p38alpha MAP kinase bound to MPAQ | ||||||
| Method | X-ray diffraction | Resolution | 2.20 Å | Mutation | No | [1] |
| PDB Sequence |
RPTFYRQELN
14 KTIWEVPERY24 QNLSPVGSGA34 YGSVCAAFDT44 KTGLRVAVKK54 LSRPFQSIIH 64 AKRTYRELRL74 LKHMKHENVI84 GLLDVFTPAR94 SLEEFNDVYL104 VTHLMGADLN 114 NIVKLTDDHV127 QFLIYQILRG137 LKYIHSADII147 HRDLKPSNLA157 VNEDCELKIL 167 DFGVATRWYR189 APEIMLNWMH199 YNQTVDIWSV209 GCIMAELLTG219 RTLFPGTDHI 229 DQLKLILRLV239 GTPGAELLKK249 ISSESARNYI259 QSLTQMPKMN269 FANVFIGANP 279 LAVDLLEKML289 VLDSDKRITA299 AQALAHAYFA309 QYHDPDDEPV319 ADPYDQSFES 329 RDLLIDEWKS339 LTYDEVISFV349 PPPL
|
|||||
|
|
VAL30
3.045
GLY31
3.920
VAL38
3.788
ALA51
3.576
VAL52
4.203
LYS53
3.659
GLU71
2.800
LEU74
4.007
LEU75
3.696
MET78
3.320
VAL83
3.501
ILE84
3.707
LEU104
4.065
|
|||||
| PDB ID: 4A9Y P38ALPHA MAP KINASE BOUND TO CMPD 8 | ||||||
| Method | X-ray diffraction | Resolution | 2.20 Å | Mutation | No | [2] |
| PDB Sequence |
RPTFYRQELN
14 KTIWEVPERY24 QNLSPVGSGA34 YGSVCAAFDT44 KTGLRVAVKK54 LSRPFQSIIH 64 AKRTYRELRL74 LKHMKHENVI84 GLLDVFTPAR94 SLEEFNDVYL104 VTHLMGADLN 114 NIVKLTDDHV127 QFLIYQILRG137 LKYIHSADII147 HRDLKPSNLA157 VNEDCELKIL 167 DFGVATRWYR189 APEIMLNWMH199 YNQTVDIWSV209 GCIMAELLTG219 RTLFPGTDHI 229 DQLKLILRLV239 GTPGAELLKK249 ISSESARNYI259 QSLTQMPKMN269 FANVFIGANP 279 LAVDLLEKML289 VLDSDKRITA299 AQALAHAYFA309 QYHDPDDEPV319 ADPYDQSFES 329 RDLLIDEWKS339 LTYDEVISFV349 PPPL
|
|||||
|
|
VAL30
3.045
GLY31
3.920
VAL38
3.788
ALA51
3.576
VAL52
4.203
LYS53
3.659
GLU71
2.800
LEU74
4.007
LEU75
3.696
MET78
3.320
VAL83
3.501
ILE84
3.707
LEU104
4.065
|
|||||
| 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 | The discovery of N-cyclopropyl-4-methyl-3-[6-(4-methylpiperazin-1-yl)-4-oxoquinazolin-3(4H)-yl]benzamide (AZD6703), a clinical p38alpha MAP kinase inhibitor for the treatment of inflammatory diseases. Bioorg Med Chem Lett. 2012 Jun 15;22(12):3879-83. | ||||
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