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 | Cysteine Sulfenic Acid | Ligand Info | |||
| Canonical SMILES | C(C(C(=O)O)N)SO | ||||
| InChI | 1S/C3H7NO3S/c4-2(1-8-7)3(5)6/h2,7H,1,4H2,(H,5,6)/t2-/m0/s1 | ||||
| InChIKey | FXIRVRPOOYSARH-REOHCLBHSA-N | ||||
| PubChem Compound ID | 165339 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 3D83 Crystal structure of P38 kinase in complex with a biphenyl amide inhibitor | ||||||
| Method | X-ray diffraction | Resolution | 1.90 Å | Mutation | No | [1] |
| PDB Sequence |
ERPTFYRQEL
13 NKTIWEVPER23 YQNLSPVGSG33 AYGSVCAAFD43 TKTGLRVAVK53 KLSRPFQSII 63 HAKRTYRELR73 LLKHMKHENV83 IGLLDVFTPA93 RSLEEFNDVY103 LVTHLMGADL 113 NNIVKQKLTD124 DHVQFLIYQI134 LRGLKYIHSA144 DIIHRDLKPS154 NLAVNEDELK 165 ILDFGLARHT175 DDEMTGYVAT185 RWYRAPEIML195 NWMHYNQTVD205 IWSVGCIMAE 215 LLTGRTLFPG225 TDHIDQLKLI235 LRLVGTPGAE245 LLKKISSESA255 RNYIQSLTQM 265 PKMNFANVFI275 GANPLAVDLL285 EKMLVLDSDK295 RITAAQALAH305 AYFAQYHDPD 315 DEPVADPYDQ325 SFESRDLLID335 EWKSLTYDEV345 ISFVPPP
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| PDB ID: 3D7Z Crystal Structure of P38 Kinase in Complex with a biphenyl amide inhibitor | ||||||
| Method | X-ray diffraction | Resolution | 2.10 Å | Mutation | No | [2] |
| PDB Sequence |
ERPTFYRQEL
13 NKTIWEVPER23 YQNLSPVGSG33 AYGSVCAAFD43 TKTGLRVAVK53 KLSRPFQSII 63 HAKRTYRELR73 LLKHMKHENV83 IGLLDVFTPA93 RSLEEFNDVY103 LVTHLMGADL 113 NNIVKQKLTD124 DHVQFLIYQI134 LRGLKYIHSA144 DIIHRDLKPS154 NLAVNEDCEL 164 KILDFGLARH174 TDDEMTGYVA184 TRWYRAPEIM194 LNWMHYNQTV204 DIWSVGCIMA 214 ELLTGRTLFP224 GTDHIDQLKL234 ILRLVGTPGA244 ELLKKISSES254 ARNYIQSLTQ 264 MPKMNFANVF274 IGANPLAVDL284 LEKMLVLDSD294 KRITAAQALA304 HAYFAQYHDP 314 DDEPVADPYD324 QSFESRDLLI334 DEWKSLTYDE344 VISFVPPP
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| PDB ID: 3IPH Crystal structure of p38 in complex with a biphenylamide inhibitor | ||||||
| Method | X-ray diffraction | Resolution | 2.10 Å | Mutation | No | [3] |
| PDB Sequence |
ERPTFYRQEL
13 NKTIWEVPER23 YQNLSPVGSG33 AYGSVCAAFD43 TKTGLRVAVK53 KLSRPFQSII 63 HAKRTYRELR73 LLKHMKHENV83 IGLLDVFTPA93 RSLEEFNDVY103 LVTHLMGADL 113 NNIVKQKLTD124 DHVQFLIYQI134 LRGLKYIHSA144 DIIHRDLKPS154 NLAVNEDELK 165 ILDFGLHTDD177 EMTGYVATRW187 YRAPEIMLNW197 MHYNQTVDIW207 SVGCIMAELL 217 TGRTLFPGTD227 HIDQLKLILR237 LVGTPGAELL247 KKISSESARN257 YIQSLTQMPK 267 MNFANVFIGA277 NPLAVDLLEK287 MLVLDSDKRI297 TAAQALAHAY307 FAQYHDPDDE 317 PVADPYDQSF327 ESRDLLIDEW337 KSLTYDEVIS347 FVPPP
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| PDB ID: 3E92 Crystal Structure of P38 Kinase in Complex with A Biaryl Amide Inhibitor | ||||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | No | [4] |
| PDB Sequence |
QERPTFYRQE
12 LNKTIWEVPE22 RYQNLSPVGS32 GAYGSVCAAF42 DTKTGLRVAV52 KKLSRPFQSI 62 IHAKRTYREL72 RLLKHMKHEN82 VIGLLDVFTP92 ARSLEEFNDV102 YLVTHLMGAD 112 LNNIVKCQKL122 TDDHVQFLIY132 QILRGLKYIH142 SADIIHRDLK152 PSNLAVNEDE 163 LKILDFGLAH174 TDDEMTGYVA184 TRWYRAPEIM194 LNWMHYNQTV204 DIWSVGCIMA 214 ELLTGRTLFP224 GTDHIDQLKL234 ILRLVGTPGA244 ELLKKISSES254 ARNYIQSLTQ 264 MPKMNFANVF274 IGANPLAVDL284 LEKMLVLDSD294 KRITAAQALA304 HAYFAQYHDP 314 DDEPVADPYD324 QSFESRDLLI334 DEWKSLTYDE344 VISFVPPP
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .CSO or .CSO2 or .CSO3 or :3CSO;style chemicals stick;color identity;select .A:116 or .A:120 or .A:126 or .A:129 or .A:130 or .A:133 or .A:158 or .A:159 or .A:160 or .A:161 or .A:163 or .A:164; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| PDB ID: 3E93 Crystal Structure of P38 Kinase in Complex with A Biaryl Amide Inhibitor | ||||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | No | [4] |
| PDB Sequence |
ERPTFYRQEL
13 NKTIWEVPER23 YQNLSPVGSG33 AYGSVCAAFD43 TKTGLRVAVK53 KLSRPFQSII 63 HAKRTYRELR73 LLKHMKHENV83 IGLLDVFTPA93 RSLEEFNDVY103 LVTHLMGADL 113 NNIVKCQKLT123 DDHVQFLIYQ133 ILRGLKYIHS143 ADIIHRDLKP153 SNLAVNEDEL 164 KILDFGLTDD177 EMTGYVATRW187 YRAPEIMLNW197 MHYNQTVDIW207 SVGCIMAELL 217 TGRTLFPGTD227 HIDQLKLILR237 LVGTPGAELL247 KKISSESARN257 YIQSLTQMPK 267 MNFANVFIGA277 NPLAVDLLEK287 MLVLDSDKRI297 TAAQALAHAY307 FAQYHDPDDE 317 PVADPYDQSF327 ESRDLLIDEW337 KSLTYDEVIS347 FVPPPL
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .CSO or .CSO2 or .CSO3 or :3CSO;style chemicals stick;color identity;select .A:116 or .A:120 or .A:122 or .A:126 or .A:129 or .A:130 or .A:133 or .A:158 or .A:159 or .A:160 or .A:161 or .A:163 or .A:164; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | Biphenyl amide p38 kinase inhibitors 4: DFG-in and DFG-out binding modes. Bioorg Med Chem Lett. 2008 Aug 1;18(15):4433-7. | ||||
| REF 2 | Biphenyl amide p38 kinase inhibitors 3: Improvement of cellular and in vivo activity. Bioorg Med Chem Lett. 2008 Aug 1;18(15):4428-32. | ||||
| REF 3 | p38alpha mitogen-activated protein kinase inhibitors: optimization of a series of biphenylamides to give a molecule suitable for clinical progression. J Med Chem. 2009 Oct 22;52(20):6257-69. | ||||
| REF 4 | Kinase array design, back to front: biaryl amides. Bioorg Med Chem Lett. 2008 Oct 1;18(19):5285-9. | ||||
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