Target Binding Site Detail
| Target General Information | Top | ||||
|---|---|---|---|---|---|
| Target ID | T58970 | Target Info | |||
| Target Name | Extracellular signal-regulated kinase 2 (ERK2) | ||||
| Synonyms | PRKM2; PRKM1; P42-MAPK; P42 Mitogen-activated protein kinase; Mitogen-activated protein kinase 2; Mitogen-activated protein kinase 1; MAPK 2; MAPK 1; MAP kinase isoform p42; MAP kinase 2; MAP kinase 1; ERT1; ERK-2 | ||||
| Target Type | Clinical trial Target | ||||
| Gene Name | MAPK1 | ||||
| Biochemical Class | Kinase | ||||
| UniProt ID | |||||
| Ligand General Information | Top | ||||
|---|---|---|---|---|---|
| Ligand Name | 1-Phosphono-L-histidine | Ligand Info | |||
| Canonical SMILES | C1=C(N=CN1P(=O)(O)O)CC(C(=O)O)N | ||||
| InChI | 1S/C6H10N3O5P/c7-5(6(10)11)1-4-2-9(3-8-4)15(12,13)14/h2-3,5H,1,7H2,(H,10,11)(H2,12,13,14)/t5-/m0/s1 | ||||
| InChIKey | MOYPZVWCTBPWEH-YFKPBYRVSA-N | ||||
| PubChem Compound ID | 15458486 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 7W5O Crystal structure of ERK2 with an allosteric inhibitor | ||||||
| Method | X-ray diffraction | Resolution | 2.35 Å | Mutation | No | [1] |
| PDB Sequence |
PEMVRGQVFD
20 VGPRYTNLSY30 IGEGAYGMVC40 SAYDNVNKVR50 VAIKKISPFE60 HQTYCQRTLR 70 EIKILLRFRH80 ENIIGINDII90 RAPTIEQMKD100 VYIVQDLMET110 DLYKLLKTQH 120 LSNDICYFLY131 QILRGLKYIH141 SANVLHRDLK151 PSNLLLNTTC161 DLKICDFGLA 171 RVADPDHDHT181 GFLTEYVATR191 WYRAPEIMLN201 SKGYTKSIDI211 WSVGCILAEM 221 LSNRPIFPGK231 HYLDQLNHIL241 GILGSPSQED251 LNCIINLKAR261 NYLLSLPHKN 271 KVPWNRLFPN281 ADSKALDLLD291 KMLTFNPHKR301 IEVEQALAHP311 YLEQYYDPSD 321 EPIAEAPFKF331 DMELDDLPKE341 KLKELIFEET351 ARFQPGYRS
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| PDB ID: 4QP2 Crystal Structure of ERKs in complex with 5-chlorobenzo[d]oxazol-2-amine | ||||||
| Method | X-ray diffraction | Resolution | 2.23 Å | Mutation | No | [2] |
| PDB Sequence |
EMVRGQVFDV
21 GPRYTNLSYI31 GEGAYGMVCS41 AYDNVNKVRV51 AIKKISPFEH61 QTYCQRTLRE 71 IKILLRFRHE81 NIIGINDIIR91 APTIEQMKDV101 YIVQDLMETD111 LYKLLKTQHL 121 SNDICYFLYQ132 ILRGLKYIHS142 ANVLHRDLKP152 SNLLLNTTCD162 LKICDFGLAR 172 VADPDHDHYV188 ATRWYRAPEI198 MLNYTKSIDI211 WSVGCILAEM221 LSNRPIFPGK 231 HYLDQLNHIL241 GILGSPSQED251 LNCIINLKAR261 NYLLSLPHKN271 KVPWNRLFPN 281 ADSKALDLLD291 KMLTFNPHKR301 IEVEQALAHP311 YLEQYYDPSD321 EPIAEAPFKF 331 LDDLPKEKLK344 ELIFEETARF354 QPGYRS
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| PDB ID: 4QP3 Crystal Structure of ERK2 in complex with (S)-2-((9H-purin-6-yl)amino)-3-phenylpropan-1-ol | ||||||
| Method | X-ray diffraction | Resolution | 2.60 Å | Mutation | No | [2] |
| PDB Sequence |
EMVRGQVFDV
21 GPRYTNLSYI31 GEGAYGMVCS41 AYDNVNKVRV51 AIKKISPFEH61 QTYCQRTLRE 71 IKILLRFRHE81 NIIGINDIIR91 APTIEQMKDV101 YIVQDLMETD111 LYKLLKTQHL 121 SNDICYFLYQ132 ILRGLKYIHS142 ANVLHRDLKP152 SNLLLNTTCD162 LKICDFGLAR 172 VADPDHDHYV188 ATRWYRAPEI198 MLNYTKSIDI211 WSVGCILAEM221 LSNRPIFPGK 231 HYLDQLNHIL241 GILGSPSQED251 LNCIINLKAR261 NYLLSLPHKN271 KVPWNRLFPN 281 ADSKALDLLD291 KMLTFNPHKR301 IEVEQALAHP311 YLEQYYDPSD321 EPIAEAPFKF 331 DMELDDLPKE341 KLKELIFEET351 ARFQPGYRS
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| PDB ID: 4QP1 Crystal structure of ERK2 in complex with N-cyclohexyl-9H-purin-6-amine | ||||||
| Method | X-ray diffraction | Resolution | 2.70 Å | Mutation | No | [2] |
| PDB Sequence |
EMVRGQVFDV
21 GPRYTNLSYI31 GEGAYGMVCS41 AYDNVNKVRV51 AIKKISPFEH61 QTYCQRTLRE 71 IKILLRFRHE81 NIIGINDIIR91 APTIEQMKDV101 YIVQDLMETD111 LYKLLKTQHL 121 SNDICYFLYQ132 ILRGLKYIHS142 ANVLHRDLKP152 SNLLLNTTCD162 LKICDFGLAR 172 VADPDHDHTG182 FLTEYVATRW192 YRAPEIMLNS202 KGYTKSIDIW212 SVGCILAEML 222 SNRPIFPGKH232 YLDQLNHILG242 ILGSPSQEDL252 NCIINLKARN262 YLLSLPHKNK 272 VPWNRLFPNA282 DSKALDLLDK292 MLTFNPHKRI302 EVEQALAHPY312 LEQYYDPSDE 322 PIAEAPFDDL338 PKEKLKELIF348 EETARFQPGY358 RS
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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 .NEP or .NEP2 or .NEP3 or :3NEP;style chemicals stick;color identity;select .A:121 or .A:122 or .A:123 or .A:124 or .A:126 or .A:127 or .A:128 or .A:129 or .A:130 or .A:160; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| PDB ID: 4QPA Crystal Structure of ERK2 in complex with 7-(1-benzyl-1H-pyrazol-4-yl)-2-(pyridin-4-yl)-5H-pyrrolo[2,3-b]pyrazine | ||||||
| Method | X-ray diffraction | Resolution | 2.85 Å | Mutation | No | [2] |
| PDB Sequence |
EMVRFDVGPR
22 YTNLSYIGEG32 AYGMVCSAYD42 NVNKVRVAIK52 KISPFEHQTY62 CQRTLREIKI 72 LLRFRHENII82 GINDIIRAPT92 IEQMKDVYIV102 QDLMETDLYK112 LLKTQHLSND 122 ICYFLYQILR133 GLKYIHSANV143 LHRDLKPSNL153 LLNTTCDLKI163 CDFGLARVAD 173 PDHDHLTEYV186 ATRWYRAPEI196 MLNSKGYTKS206 IDIWSVGCIL216 AEMLSNRPIF 226 PGKHYLDQLN236 HILGILGSPI254 NLKARNYLLS264 LPHKNKVPWN274 RLFPNADSKA 284 LDLLDKMLTF294 NPHKRIEVEQ304 ALAHPYLEQY314 YDPSDEPIAE324 APFKFDMELD 334 DLPKEKLKEL344 IFEETARFQP354 G
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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 .NEP or .NEP2 or .NEP3 or :3NEP;style chemicals stick;color identity;select .A:119 or .A:120 or .A:121 or .A:122 or .A:124 or .A:125 or .A:126 or .A:127 or .A:128 or .A:158; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| PDB ID: 4QP6 Crystal Structure of ERK2 in complex with 5H-pyrrolo[2,3-b]pyrazine | ||||||
| Method | X-ray diffraction | Resolution | 3.10 Å | Mutation | No | [2] |
| PDB Sequence |
EMVRGQVFDV
21 GPRYTNLSYI31 GEGAYGMVCS41 AYDNVNKVRV51 AIKKISPFEH61 QTYCQRTLRE 71 IKILLRFRHE81 NIIGINDIIR91 APTIEQMKDV101 YIVQDLMETD111 LYKLLKTQHL 121 SNDICYFLYQ132 ILRGLKYIHS142 ANVLHRDLKP152 SNLLLNTTCD162 LKICDFGLAR 172 VADPDHDHYV188 ATRWYRAPEI198 MLNYTKSIDI211 WSVGCILAEM221 LSNRPIFPGK 231 HYLDQLNHIL241 GILGSPSQED251 LNCIINLKAR261 NYLLSLPHKN271 KVPWNRLFPN 281 ADSKALDLLD291 KMLTFNPHKR301 IEVEQALAHP311 YLEQYYDPSD321 EPIAEAPFKF 331 DMELDDLPKE341 KLKELIFEET351 ARFQPGYRS
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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 .NEP or .NEP2 or .NEP3 or :3NEP;style chemicals stick;color identity;select .A:121 or .A:122 or .A:123 or .A:124 or .A:126 or .A:127 or .A:128 or .A:129 or .A:130 or .A:160; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| PDB ID: 4XJ0 Crystal structure of ERK2 in complex with an inhibitor 14K | ||||||
| Method | X-ray diffraction | Resolution | 2.58 Å | Mutation | No | [3] |
| PDB Sequence |
EMVRGQVFDV
21 GPRYTNLSYI31 GEGAYGMVCS41 AYDNVNKVRV51 AIKKISPFEH61 QTYCQRTLRE 71 IKILLRFRHE81 NIIGINDIIR91 APTIEQMKDV101 YIVQDLMETD111 LYKLLKTQHL 121 SNDICYFLYQ132 ILRGLKYIHS142 ANVLHRDLKP152 SNLLLNTTCD162 LKICDFGLAR 172 VADPDHDHTG182 FLTEYVATRW192 YRAPEIMLNS202 KGYTKSIDIW212 SVGCILAEML 222 SNRPIFPGKH232 YLDQLNHILG242 ILGSPSQEDL252 NCIINKARNY263 LLSLPHKNKV 273 PWNRLFPNAD283 SKALDLLDKM293 LTFNPHKRIE303 VEQALAHPYL313 EQYYDPSDEP 323 IAEAPFKFEL335 DDLPKEKLKE345 LIFEETARFQ355 PGYRS
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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 .NEP or .NEP2 or .NEP3 or :3NEP;style chemicals stick;color identity;select .A:121 or .A:122 or .A:123 or .A:124 or .A:126 or .A:127 or .A:128 or .A:129 or .A:130 or .A:160; 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 | Identification of a novel target site for ATP-independent ERK2 inhibitors. Biochem Biophys Res Commun. 2022 Feb 19;593:73-78. | ||||
| REF 2 | Fragment-based discovery of potent ERK2 pyrrolopyrazine inhibitors. Bioorg Med Chem Lett. 2015 Nov 1;25(21):4728-4732. | ||||
| REF 3 | Discovery of highly potent, selective, and efficacious small molecule inhibitors of ERK1/2. J Med Chem. 2015 Feb 26;58(4):1976-91. | ||||
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