Target Binding Site Detail
| Target General Information | Top | ||||
|---|---|---|---|---|---|
| Target ID | T12837 | Target Info | |||
| Target Name | Histone-arginine methyltransferase CARM1 (CARM1) | ||||
| Synonyms | Protein arginine N-methyltransferase 4; PRMT4; Histonearginine methyltransferase CARM1; Coactivatorassociated arginine methyltransferase 1; Coactivator-associated arginine methyltransferase 1 | ||||
| Target Type | Literature-reported Target | ||||
| Gene Name | CARM1 | ||||
| Biochemical Class | Methyltransferase | ||||
| UniProt ID | |||||
| Ligand General Information | Top | ||||
|---|---|---|---|---|---|
| Ligand Name | (2~{S})-4-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl-[3-(pyridin-2-ylamino)propyl]amino]-2-azanyl-butanoic acid | Ligand Info | |||
| Canonical SMILES | C1=CC=NC(=C1)NCCCN(CCC(C(=O)O)N)CC2C(C(C(O2)N3C=NC4=C(N=CN=C43)N)O)O | ||||
| InChI | 1S/C22H31N9O5/c23-13(22(34)35)5-9-30(8-3-7-26-15-4-1-2-6-25-15)10-14-17(32)18(33)21(36-14)31-12-29-16-19(24)27-11-28-20(16)31/h1-2,4,6,11-14,17-18,21,32-33H,3,5,7-10,23H2,(H,25,26)(H,34,35)(H2,24,27,28)/t13-,14+,17+,18+,21+/m0/s1 | ||||
| InChIKey | BVWHRNNLXISVCS-YWYKXHLWSA-N | ||||
| PubChem Compound ID | 145994369 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 6S79 Crystal structure of CARM1 in complex with inhibitor AA183 | ||||||
| Method | X-ray diffraction | Resolution | 2.10 Å | Mutation | No | [1] |
| PDB Sequence |
SVFSERTEES
144 SAVQYFQFYG154 YLSQQQNMMQ164 DYVRTGTYQR174 AILQNHTDFK184 DKIVLDVGCG 194 SGILSFFAAQ204 AGARKIYAVE214 ASTMAQHAEV224 LVKSNNLTDR234 IVVIPGKVEE 244 VSLPEQVDII254 ISEPMGYMLF264 NERMLESYLH274 AKKYLKPSGN284 MFPTIGDVHL 294 APFTDEQLYM304 EQFTKANFWY314 QPSFHGVDLS324 ALRGAAVDEY334 FRQPVVDTFD 344 IRILMAKSVK354 YTVNFLEAKE364 GDLHRIEIPF374 KFHMLHSGLV384 HGLAFWFDVA 394 FIGSIMTVWL404 STAPTEPLTH414 WYQVRCLFQS424 PLFAKAGDTL434 SGTCLLIANK 444 RQSYDISIVA454 QVDQTGSKSS464 NLLDLKNPFF474 RY
|
|||||
|
|
PHE137
4.041
TYR149
3.350
PHE150
3.455
TYR153
3.566
GLN159
2.175
MET162
3.915
ARG168
3.074
ASP190
4.807
VAL191
4.870
GLY192
3.043
CYS193
3.439
GLY194
3.705
SER195
3.566
ILE197
3.186
LEU198
3.714
VAL213
4.037
|
|||||
| PDB ID: 6S77 Crystal structure of CARM1 N265Y mutant in complex with inhibitor AA183 | ||||||
| Method | X-ray diffraction | Resolution | 2.12 Å | Mutation | Yes | [1] |
| PDB Sequence |
SVFSERTEES
144 SAVQYFQFYG154 YLSQQQNMMQ164 DYVRTGTYQR174 AILQNHTDFK184 DKIVLDVGCG 194 SGILSFFAAQ204 AGARKIYAVE214 ASTMAQHAEV224 LVKSNNLTDR234 IVVIPGKVEE 244 VSLPEQVDII254 ISEPMGYMLF264 YERMLESYLH274 AKKYLKPSGN284 MFPTIGDVHL 294 APFTDEQLYM304 EQFTKANFWY314 QPSFHGVDLS324 ALRGAAVDEY334 FRQPVVDTFD 344 IRILMAKSVK354 YTVNFLEAKE364 GDLHRIEIPF374 KFHMLHSGLV384 HGLAFWFDVA 394 FIGSIMTVWL404 STAPTEPLTH414 WYQVRCLFQS424 PLFAKAGDTL434 SGTCLLIANK 444 RQSYDISIVA454 QVDQTGSKSS464 NLLDLKNPFF474 RY
|
|||||
|
|
PHE137
3.959
TYR149
3.270
PHE150
3.424
TYR153
3.260
GLN159
2.942
MET162
3.820
ARG168
2.946
ASP190
4.280
VAL191
4.743
GLY192
3.135
CYS193
3.212
GLY194
3.461
SER195
3.361
GLY196
4.483
ILE197
3.073
LEU198
3.411
VAL213
4.119
GLU214
2.451
|
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| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | Structural and biochemical evaluation of bisubstrate inhibitors of protein arginine N-methyltransferases PRMT1 and CARM1 (PRMT4). Biochem J. 2020 Feb 28;477(4):787-800. | ||||
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