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 | FR-180204 | Ligand Info | |||
| Canonical SMILES | C1=CC=C(C=C1)C2=NN3C=CC=CC3=C2C4=CC5=C(NN=C5N=N4)N | ||||
| InChI | 1S/C18H13N7/c19-17-12-10-13(20-22-18(12)23-21-17)15-14-8-4-5-9-25(14)24-16(15)11-6-2-1-3-7-11/h1-10H,(H3,19,21,22,23) | ||||
| InChIKey | XVECMUKVOMUNLE-UHFFFAOYSA-N | ||||
| PubChem Compound ID | 11493598 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 5V61 Phospho-ERK2 bound to bivalent inhibitor SBP2 | ||||||
| Method | X-ray diffraction | Resolution | 2.20 Å | Mutation | No | [1] |
| PDB Sequence |
GPEMVRGQVF
19 DVGPRYTNLS29 YIGEGAYGMV39 CSAYDNVNKV49 RVAIKKISPF59 EHQTYCQRTL 69 REIKILLRFR79 HENIIGINDI89 IRAPTIEQMK99 DVYIVQDLME109 TDLYKLLKTQ 119 HLSNDHICYF129 LYQILRGLKY139 IHSANVLHRD149 LKPSNLLLNT159 TCDLKICDFG 169 LARVADPDHD179 HTGFLEVATR191 WYRAPEIMLN201 SKGYTKSIDI211 WSVGCILAEM 221 LSNRPIFPGK231 HYLDQLNHIL241 GILGSPSQED251 LNCIINLKAR261 NYLLSLPHKN 271 KVPWNRLFPN281 ADSKALDLLD291 KMLTFNPHKR301 IEVEQALAHP311 YLEQYYDPSD 321 EPIAEAPFKF331 DMELDDLPKE341 KLKELIFEET351 ARFQPGYR
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| PDB ID: 1TVO The structure of ERK2 in complex with a small molecule inhibitor | ||||||
| Method | X-ray diffraction | Resolution | 2.50 Å | Mutation | No | [2] |
| PDB Sequence |
GAGPEMVRGQ
17 VFDVGPRYTN27 LSYIGEGAYG37 MVCSAYDNVN47 KVRVAIKKIS57 PFEHQTYCQR 67 TLREIKILLR77 FRHENIIGIN87 DIIRAPTIEQ97 MKDVYIVQDL107 METDLYKLLK 117 TQHLSNDHIC127 YFLYQILRGL137 KYIHSANVLH147 RDLKPSNLLL157 NTTCDLKICD 167 FGLARVADPD177 HDHTGFLTEY187 VATRWYRAPE197 IMLNSKGYTK207 SIDIWSVGCI 217 LAEMLSNRPI227 FPGKHYLDQL237 NHILGILGSP247 SQEDLNCIIN257 LKARNYLLSL 267 PHKNKVPWNR277 LFPNADSKAL287 DLLDKMLTFN297 PHKRIEVEQA307 LAHPYLEQYY 317 DPSDEPIAEA327 PFKFDMELDD337 LPKEKLKELI347 FEETARFQPG357 |
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| PDB ID: 5V62 Phospho-ERK2 bound to bivalent inhibitor SBP3 | ||||||
| Method | X-ray diffraction | Resolution | 1.90 Å | Mutation | No | [1] |
| PDB Sequence |
GPEMVRGQVF
19 DVGPRYTNLS29 YIGEGAYGMV39 CSAYDNVNKV49 RVAIKKISPF59 EHQTYCQRTL 69 REIKILLRFR79 HENIIGINDI89 IRAPTIEQMK99 DVYIVQDLME109 TDLYKLLKTQ 119 HLSNDHICYF129 LYQILRGLKY139 IHSANVLHRD149 LKPSNLLLNT159 TCDLKICDFG 169 LARVADPDHD179 HTGFLEVATR191 WYRAPEIMLN201 SKGYTKSIDI211 WSVGCILAEM 221 LSNRPIFPGK231 HYLDQLNHIL241 GILGSPSQED251 LNCIINLKAR261 NYLLSLPHKN 271 KVPWNRLFPN281 ADSKALDLLD291 KMLTFNPHKR301 IEVEQALAHP311 YLEQYYDPSD 321 EPIAEAPFKF331 DMELDDLPKE341 KLKELIFEET351 ARFQPGYRS
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| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | Structure-Guided Strategy for the Development of Potent Bivalent ERK Inhibitors. ACS Med Chem Lett. 2017 Jun 12;8(7):726-731. | ||||
| REF 2 | Identification of a selective ERK inhibitor and structural determination of the inhibitor-ERK2 complex. Biochem Biophys Res Commun. 2005 Oct 14;336(1):357-63. | ||||
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