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~4~-Cyclopropyl-2-Phenylquinazoline-4,7-Diamine | Ligand Info | |||
| Canonical SMILES | C1CC1NC2=NC(=NC3=C2C=CC(=C3)N)C4=CC=CC=C4 | ||||
| InChI | 1S/C17H16N4/c18-12-6-9-14-15(10-12)20-16(11-4-2-1-3-5-11)21-17(14)19-13-7-8-13/h1-6,9-10,13H,7-8,18H2,(H,19,20,21) | ||||
| InChIKey | WCANXWUISJCJOB-UHFFFAOYSA-N | ||||
| PubChem Compound ID | 70678412 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 4EHV Human p38 MAP kinase in complex with NP-F10 and RL87 | ||||||
| Method | X-ray diffraction | Resolution | 1.60 Å | Mutation | No | [1] |
| PDB Sequence |
RPTFYRQELN
14 KTIWEVPERY24 QNLSPVGSGA34 YGSVCAAFDT44 KTGLRVAVKK54 LSRPFQSIIH 64 AKRTYRELRL74 LKHMKHENVI84 GLLDVFTPAR94 SLEEFNDVYL104 VTHLMGADLN 114 NIVKCQKLTD124 DHVQFLIYQI134 LRGLKYIHSA144 DIIHRDLKPS154 NLAVNEDCEL 164 KILDFGLVAT185 RWYRAPEIML195 NWMHYNQTVD205 IWSVGCIMAE215 LLTGRTLFPG 225 TDHIDQLKLI235 LRLVGTPGAE245 LLKKISSESA255 RNYIQSLTQM265 PKMNFANVFI 275 GANPLAVDLL285 EKMLVLDSDK295 RITAAQALAH305 AYFAQYHDPD315 DEPVADPYDQ 325 SFESRDLLID335 EWKSLTYDEV345 ISFVPPP
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| PDB ID: 4DLI Human p38 MAP kinase in complex with RL87 | ||||||
| Method | X-ray diffraction | Resolution | 1.91 Å | Mutation | No | [2] |
| PDB Sequence |
RPTFYRQELN
14 KTIWEVPERY24 QNLSPVGSYG36 SVCAAFDTKT46 GLRVAVKKLS56 RPFQSIIHAK 66 RTYRELRLLK76 HMKHENVIGL86 LDVFTPARSL96 EEFNDVYLVT106 HLMGADLNNI 116 VQKLTDDHVQ128 FLIYQILRGL138 KYIHSADIIH148 RDLKPSNLAV158 NEDCELKILD 168 FGVATRWYRA190 PEIMLNWMHY200 NQTVDIWSVG210 CIMAELLTGR220 TLFPGTDHID 230 QLKLILRLVG240 TPGAELLKKI250 SSESARNYIQ260 SLTQMPKMNF270 ANVFIGANPL 280 AVDLLEKMLV290 LDSDKRITAA300 QALAHAYFAQ310 YHDPDDEPVA320 DPYDQSFESR 330 DLLIDEWKSL340 TYDEVISFVP350 PPLD
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PRO191
4.138
GLU192
3.739
MET194
3.174
LEU195
3.188
ASN196
4.044
TRP197
3.205
HIS228
3.219
ILE229
3.688
LEU232
3.800
LEU246
3.482
LYS249
3.550
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| PDB ID: 4EH2 Human p38 MAP kinase in complex with NP-F1 and RL87 | ||||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | No | [1] |
| PDB Sequence |
ERPTFYRQEL
13 NKTIWEVPER23 YQNLSPVGSY35 GSVCAAFDTK45 TGLRVAVKKL55 SRPFQSIIHA 65 KRTYRELRLL75 KHMKHENVIG85 LLDVFTPARS95 LEEFNDVYLV105 THLMGADLNN 115 IVKCQKLTDD125 HVQFLIYQIL135 RGLKYIHSAD145 IIHRDLKPSN155 LAVNEDCELK 165 ILDFGVATRW187 YRAPEIMLNW197 MHYNQTVDIW207 SVGCIMAELL217 TGRTLFPGTD 227 HIDQLKLILR237 LVGTPGAELL247 KKISSESARN257 YIQSLTQMPK267 MNFANVFIGA 277 NPLAVDLLEK287 MLVLDSDKRI297 TAAQALAHAY307 FAQYHDPDDE317 PVADPYDQSF 327 ESRDLLIDEW337 KSLTYDEVIS347 FVPPPLD
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| PDB ID: 4EH5 Human p38 MAP kinase in complex with NP-F4 and RL87 | ||||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | No | [1] |
| PDB Sequence |
ERPTFYRQEL
13 NKTIWEVPER23 YQNLSPVGSY35 GSVCAAFDTK45 TGLRVAVKKL55 SRPFQSIIHA 65 KRTYRELRLL75 KHMKHENVIG85 LLDVFTPARS95 LEEFNDVYLV105 THLMGADLNQ 120 KLTDDHVQFL130 IYQILRGLKY140 IHSADIIHRD150 LKPSNLAVNE160 DCELKILDAT 185 RWYRAPEIML195 NWMHYNQTVD205 IWSVGCIMAE215 LLTGRTLFPG225 TDHIDQLKLI 235 LRLVGTPGAE245 LLKKISSESA255 RNYIQSLTQM265 PKMNFANVFI275 GANPLAVDLL 285 EKMLVLDSDK295 RITAAQALAH305 AYFAQYHDPD315 DEPVADPYDQ325 SFESRDLLID 335 EWKSLTYDEV345 ISFVPPPLD
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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 .IRG or .IRG2 or .IRG3 or :3IRG;style chemicals stick;color identity;select .A:191 or .A:192 or .A:195 or .A:196 or .A:197 or .A:246 or .A:249 or .A:250 or .A:251 or .A:252 or .A:255 or .A:259 or .A:291 or .A:292 or .A:293 or .A:294; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| PDB ID: 4EH6 Human p38 MAP kinase in complex with NP-F5 and RL87 | ||||||
| Method | X-ray diffraction | Resolution | 2.10 Å | Mutation | No | [1] |
| PDB Sequence |
ERPTFYRQEL
13 NKTIWEVPER23 YQNLSPVGSY35 GSVCAAFDTK45 TGLRVAVKKL55 SRPFQSIIHA 65 KRTYRELRLL75 KHMKHENVIG85 LLDVFTPARS95 LEEFNDVYLV105 THLMGADLNN 115 IVKCQKLTDD125 HVQFLIYQIL135 RGLKYIHSAD145 IIHRDLKPSN155 LAVNEDCELK 165 ILDFATRWYR189 APEIMLNWMH199 YNQTVDIWSV209 GCIMAELLTG219 RTLFPGTDHI 229 DQLKLILRLV239 GTPGAELLKK249 ISSESARNYI259 QSLTQMPKMN269 FANVFIGANP 279 LAVDLLEKML289 VLDSDKRITA299 AQALAHAYFA309 QYHDPDDEPV319 ADPYDQSFES 329 RDLLIDEWKS339 LTYDEVISFV349 PPPLD
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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 .IRG or .IRG2 or .IRG3 or :3IRG;style chemicals stick;color identity;select .A:191 or .A:192 or .A:195 or .A:196 or .A:197 or .A:242 or .A:246 or .A:249 or .A:250 or .A:251 or .A:252 or .A:255 or .A:259 or .A:291 or .A:292 or .A:293 or .A:294; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| PDB ID: 4EH7 Human p38 MAP kinase in complex with NP-F6 and RL87 | ||||||
| Method | X-ray diffraction | Resolution | 2.10 Å | Mutation | No | [1] |
| PDB Sequence |
ERPTFYRQEL
13 NKTIWEVPER23 YQNLSPVGSY35 GSVCAAFDTK45 TGLRVAVKKL55 SRPFQSIIHA 65 KRTYRELRLL75 KHMKHENVIG85 LLDVFTPARS95 LEEFNDVYLV105 THLMGADLNN 115 IVKCQKLTDD125 HVQFLIYQIL135 RGLKYIHSAD145 IIHRDLKPSN155 LAVNEDCELK 165 ILDFGVATRW187 YRAPEIMLNW197 MHYNQTVDIW207 SVGCIMAELL217 TGRTLFPGTD 227 HIDQLKLILR237 LVGTPGAELL247 KKISSESARN257 YIQSLTQMPK267 MNFANVFIGA 277 NPLAVDLLEK287 MLVLDSDKRI297 TAAQALAHAY307 FAQYHDPDDE317 PVADPYDQSF 327 ESRDLLIDEW337 KSLTYDEVIS347 FVPPPLD
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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 .IRG or .IRG2 or .IRG3 or :3IRG;style chemicals stick;color identity;select .A:191 or .A:192 or .A:195 or .A:196 or .A:197 or .A:246 or .A:249 or .A:250 or .A:251 or .A:252 or .A:255 or .A:259 or .A:291 or .A:292 or .A:293 or .A:294; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| PDB ID: 4EH9 Human p38 MAP kinase in complex with NP-F11 and RL87 | ||||||
| Method | X-ray diffraction | Resolution | 2.10 Å | Mutation | No | [1] |
| PDB Sequence |
RPTFYRQELN
14 KTIWEVPERY24 QNLSPVGSYG36 SVCAAFDTKT46 GLRVAVKKLS56 RPFQSIIHAK 66 RTYRELRLLK76 HMKHENVIGL86 LDVFTPARSL96 EEFNDVYLVT106 HLMGADLNNI 116 VKLTDDHVQF129 LIYQILRGLK139 YIHSADIIHR149 DLKPSNLAVN159 EDCELKILDF 169 GLVATRWYRA190 PEIMLNWMHY200 NQTVDIWSVG210 CIMAELLTGR220 TLFPGTDHID 230 QLKLILRLVG240 TPGAELLKKI250 SSESARNYIQ260 SLTQMPKMNF270 ANVFIGANPL 280 AVDLLEKMLV290 LDSDKRITAA300 QALAHAYFAQ310 YHDPDDEPVA320 DPYDQSFESR 330 DLLIDEWKSL340 TYDEVISFVP350 PPLD
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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 .IRG or .IRG2 or .IRG3 or :3IRG;style chemicals stick;color identity;select .A:191 or .A:192 or .A:195 or .A:196 or .A:197 or .A:246 or .A:249 or .A:250 or .A:251 or .A:252 or .A:255 or .A:291 or .A:292 or .A:293 or .A:294; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| PDB ID: 4EH8 Human p38 MAP kinase in complex with NP-F7 and RL87 | ||||||
| Method | X-ray diffraction | Resolution | 2.20 Å | Mutation | No | [1] |
| PDB Sequence |
ERPTFYRQEL
13 NKTIWEVPER23 YQNLSPVGSY35 GSVCAAFDTK45 TGLRVAVKKL55 SRPFQSIIHA 65 KRTYRELRLL75 KHMKHENVIG85 LLDVFTPARS95 LEEFNDVYLV105 THLMGADLNN 115 IVKCQKLTDD125 HVQFLIYQIL135 RGLKYIHSAD145 IIHRDLKPSN155 LAVNEDCELK 165 ILDFVATRWY188 RAPEIMLNWM198 HYNQTVDIWS208 VGCIMAELLT218 GRTLFPGTDH 228 IDQLKLILRL238 VGTPGAELLK248 KISSESARNY258 IQSLTQMPKM268 NFANVFIGAN 278 PLAVDLLEKM288 LVLDSDKRIT298 AAQALAHAYF308 AQYHDPDDEP318 VADPYDQSFE 328 SRDLLIDEWK338 SLTYDEVISF348 VPPPLD
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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 .IRG or .IRG2 or .IRG3 or :3IRG;style chemicals stick;color identity;select .A:191 or .A:192 or .A:195 or .A:196 or .A:197 or .A:242 or .A:246 or .A:249 or .A:250 or .A:251 or .A:252 or .A:255 or .A:291 or .A:292 or .A:293 or .A:294; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| PDB ID: 4EH3 Human p38 MAP kinase in complex with NP-F2 and RL87 | ||||||
| Method | X-ray diffraction | Resolution | 2.40 Å | Mutation | No | [1] |
| PDB Sequence |
ERPTFYRQEL
13 NKTIWEVPER23 YQNLSPVGSY35 GSVCAAFDTK45 TGLRVAVKKL55 SRPFQSIIHA 65 KRTYRELRLL75 KHMKHENVIG85 LLDVFTPARS95 LEEFNDVYLV105 THLMGADLNN 115 IVKCQKLTDD125 HVQFLIYQIL135 RGLKYIHSAD145 IIHRDLKPSN155 LAVNEDCELK 165 ILDFGLAVAT185 RWYRAPEIML195 NWMHYNQTVD205 IWSVGCIMAE215 LLTGRTLFPG 225 TDHIDQLKLI235 LRLVGTPGAE245 LLKKISSESA255 RNYIQSLTQM265 PKMNFANVFI 275 GANPLAVDLL285 EKMLVLDSDK295 RITAAQALAH305 AYFAQYHDPD315 DEPVADPYDQ 325 SFESRDLLID335 EWKSLTYDEV345 ISFVPPPLD
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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 .IRG or .IRG2 or .IRG3 or :3IRG;style chemicals stick;color identity;select .A:191 or .A:192 or .A:195 or .A:196 or .A:197 or .A:242 or .A:246 or .A:249 or .A:250 or .A:251 or .A:252 or .A:255 or .A:291 or .A:292 or .A:293 or .A:294; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| PDB ID: 4EH4 Human p38 MAP kinase in complex with NP-F3 and RL87 | ||||||
| Method | X-ray diffraction | Resolution | 2.50 Å | Mutation | No | [1] |
| PDB Sequence |
ERPTFYRQEL
13 NKTIWEVPER23 YQNLSPVGSY35 GSVCAAFDTK45 TGLRVAVKKL55 SRPFQSIIHA 65 KRTYRELRLL75 KHMKHENVIG85 LLDVFTPARS95 LEEFNDVYLV105 THLMGADLNN 115 IVKKLTDDHV127 QFLIYQILRG137 LKYIHSADII147 HRDLKPSNLA157 VNEDCELKIL 167 DFGLAVATRW187 YRAPEIMLNW197 MHYNQTVDIW207 SVGCIMAELL217 TGRTLFPGTD 227 HIDQLKLILR237 LVGTPGAELL247 KKISSESARN257 YIQSLTQMPK267 MNFANVFIGA 277 NPLAVDLLEK287 MLVLDSDKRI297 TAAQALAHAY307 FAQYHDPDDE317 PVADPYDQSF 327 ESRDLLIDEW337 KSLTYDEVIS347 FVPPPLD
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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 .IRG or .IRG2 or .IRG3 or :3IRG;style chemicals stick;color identity;select .A:191 or .A:192 or .A:195 or .A:196 or .A:197 or .A:242 or .A:246 or .A:249 or .A:250 or .A:251 or .A:252 or .A:255 or .A:259 or .A:291 or .A:292 or .A:293 or .A:294; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | Natural-product-derived fragments for fragment-based ligand discovery. Nat Chem. 2013 Jan;5(1):21-8. | ||||
| REF 2 | Fluorophore labeled kinase detects ligands that bind within the MAPK insert of p38Alpha kinase. PLoS One. 2012;7(7):e39713. | ||||
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