Target Binding Site Detail
| Target General Information | Top | ||||
|---|---|---|---|---|---|
| Target ID | T39996 | Target Info | |||
| Target Name | Euchromatic histone-lysine N-methyltransferase 1 (EHMT1) | ||||
| Synonyms | EHMT1 | ||||
| Target Type | Literature-reported Target | ||||
| Gene Name | EHMT1 | ||||
| UniProt ID | |||||
| Ligand General Information | Top | ||||
|---|---|---|---|---|---|
| Ligand Name | Ademetionine | Ligand Info | |||
| Canonical SMILES | C[S+](CCC(C(=O)[O-])N)CC1C(C(C(O1)N2C=NC3=C(N=CN=C32)N)O)O | ||||
| InChI | 1S/C15H22N6O5S/c1-27(3-2-7(16)15(24)25)4-8-10(22)11(23)14(26-8)21-6-20-9-12(17)18-5-19-13(9)21/h5-8,10-11,14,22-23H,2-4,16H2,1H3,(H2-,17,18,19,24,25)/t7-,8+,10+,11+,14+,27?/m0/s1 | ||||
| InChIKey | MEFKEPWMEQBLKI-AIRLBKTGSA-N | ||||
| PubChem Compound ID | 34755 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 5TTG Crystal structure of catalytic domain of GLP with MS012 | ||||||
| Method | X-ray diffraction | Resolution | 1.66 Å | Mutation | No | [1] |
| PDB Sequence |
VERIVSRDIA
1015 RGYERIPIPC1025 VNAVDSEPCP1035 SNYKYVSQNC1045 VTSPMNIDRN1055 ITHLQYCVCI 1065 DDCSSSNCMC1075 GQLSMRCWYD1085 KDGRLLPEFN1095 MAEPPLIFEC1105 NHACSCWRNC 1115 RNRVVQNGLR1125 ARLQLYRTRD1135 MGWGVRSLQD1145 IPPGTFVCEY1155 VGELISDSEA 1165 DVREEDSYLF1175 DLDNDGEVYC1186 IDARFYGNVS1196 RFINHHCEPN1206 LVPVRVFMAH 1216 QDLRFPRIAF1226 FSTRLIEAGE1236 QLGFDYGERF1246 WDIKGKLFSC1256 RCGSPKCRHS 1266
|
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|
|
ARG1132
4.753
MET1136
2.699
GLY1137
3.696
TRP1138
2.805
SER1172
3.249
TYR1173
2.738
ARG1197
3.224
PHE1198
3.636
ILE1199
3.757
ASN1200
2.889
|
|||||
| PDB ID: 5V9J Crystal structure of catalytic domain of GLP with MS0105 | ||||||
| Method | X-ray diffraction | Resolution | 1.74 Å | Mutation | No | [2] |
| PDB Sequence |
VERIVSRDIA
1015 RGYERIPIPC1025 VNAVDSEPCP1035 SNYKYVSQNC1045 VTSPMNIDRN1055 ITHLQYCVCI 1065 DDCSSSNCMC1075 GQLSMRCWYD1085 KDGRLLPEFN1095 MAEPPLIFEC1105 NHACSCWRNC 1115 RNRVVQNGLR1125 ARLQLYRTRD1135 MGWGVRSLQD1145 IPPGTFVCEY1155 VGELISDSEA 1165 DVREEDSYLF1175 DLDGEVYCID1188 ARFYGNVSRF1198 INHHCEPNLV1208 PVRVFMAHQD 1218 LRFPRIAFFS1228 TRLIEAGEQL1238 GFDYGERFWD1248 IKGKLFSCRC1258 GSPKCRHS |
|||||
|
|
ARG1132
4.803
MET1136
2.720
GLY1137
3.696
TRP1138
2.805
SER1172
3.153
TYR1173
2.678
ARG1197
3.152
PHE1198
3.600
ILE1199
3.736
ASN1200
2.917
HIS1201
2.979
|
|||||
| PDB ID: 5VSF Structure of human GLP SET-domain (EHMT1) in complex with inhibitor 17 | ||||||
| Method | X-ray diffraction | Resolution | 1.70 Å | Mutation | No | [3] |
| PDB Sequence |
VERIVSRDIA
1015 RGYERIPIPC1025 VNAVDSEPCP1035 SNYKYVSQNC1045 VTSPMNIDRN1055 ITHLQYCVCI 1065 DDCSSSNCMC1075 GQLSMRCWYD1085 KDGRLLPEFN1095 MAEPPLIFEC1105 NHACSCWRNC 1115 RNRVVQNGLR1125 ARLQLYRTRD1135 MGWGVRSLQD1145 IPPGTFVCEY1155 VGELISDSEA 1165 DVREEDSYLF1175 DLDNKDGEVY1185 CIDARFYGNV1195 SRFINHHCEP1205 NLVPVRVFMA 1215 HQDLRFPRIA1225 FFSTRLIEAG1235 EQLGFDYGER1245 FWDIKGKLFS1255 CRCGSPKCRH 1265 S
|
|||||
|
|
ARG1132
4.774
MET1136
2.725
GLY1137
3.759
TRP1138
2.807
SER1172
3.241
TYR1173
2.694
ARG1197
3.132
PHE1198
3.666
ILE1199
3.825
ASN1200
2.897
|
|||||
| PDB ID: 5VSD Structure of human GLP SET-domain (EHMT1) in complex with inhibitor 13 | ||||||
| Method | X-ray diffraction | Resolution | 1.85 Å | Mutation | No | [3] |
| PDB Sequence |
VERIVSRDIA
1015 RGYERIPIPC1025 VNAVDSEPCP1035 SNYKYVSQNC1045 VTSPMNIDRN1055 ITHLQYCVCI 1065 DDCSSSNCMC1075 GQLSMRCWYD1085 KDGRLLPEFN1095 MAEPPLIFEC1105 NHACSCWRNC 1115 RNRVVQNGLR1125 ARLQLYRTRD1135 MGWGVRSLQD1145 IPPGTFVCEY1155 VGELISDSEA 1165 DVREEDSYLF1175 DLDEVYCIDA1189 RFYGNVSRFI1199 NHHCEPNLVP1209 VRVFMAHQDL 1219 RFPRIAFFST1229 RLIEAGEQLG1239 FDYGERFWDI1249 KGKLFSCRCG1259 SPKCRHS |
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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 .SAM or .SAM2 or .SAM3 or :3SAM;style chemicals stick;color identity;select .A:1132 or .A:1136 or .A:1137 or .A:1138 or .A:1172 or .A:1173 or .A:1197 or .A:1198 or .A:1199 or .A:1200 or .A:1201 or .A:1202 or .A:1242 or .A:1246 or .A:1247 or .A:1254 or .A:1255 or .A:1256 or .A:1257 or .A:1258; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ARG1132
4.641
MET1136
2.617
GLY1137
3.685
TRP1138
2.766
SER1172
3.279
TYR1173
2.692
ARG1197
3.181
PHE1198
3.591
ILE1199
3.760
ASN1200
2.946
|
|||||
| PDB ID: 5TUZ Structure of human GLP SET-domain (EHMT1) in complex with inhibitor MS0124 | ||||||
| Method | X-ray diffraction | Resolution | 1.95 Å | Mutation | No | [1] |
| PDB Sequence |
VERIVSRDIA
1015 RGYERIPIPC1025 VNAVDSEPCP1035 SNYKYVSQNC1045 VTSPMNIDRN1055 ITHLQYCVCI 1065 DDCSSSNCMC1075 GQLSMRCWYD1085 KDGRLLPEFN1095 MAEPPLIFEC1105 NHACSCWRNC 1115 RNRVVQNGLR1125 ARLQLYRTRD1135 MGWGVRSLQD1145 IPPGTFVCEY1155 VGELISDSEA 1165 DVREEDSYLF1175 DLDNGEVYCI1187 DARFYGNVSR1197 FINHHCEPNL1207 VPVRVFMAHQ 1217 DLRFPRIAFF1227 STRLIEAGEQ1237 LGFDYGERFW1247 DIKGKLFSCR1257 CGSPKCRHS |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .SAM or .SAM2 or .SAM3 or :3SAM;style chemicals stick;color identity;select .A:1132 or .A:1136 or .A:1137 or .A:1138 or .A:1172 or .A:1173 or .A:1197 or .A:1198 or .A:1199 or .A:1200 or .A:1201 or .A:1202 or .A:1242 or .A:1246 or .A:1247 or .A:1254 or .A:1255 or .A:1256 or .A:1257 or .A:1258; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ARG1132
4.841
MET1136
2.704
GLY1137
3.643
TRP1138
2.713
SER1172
3.333
TYR1173
2.707
ARG1197
3.116
PHE1198
3.705
ILE1199
3.863
ASN1200
2.805
|
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| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | Discovery of Potent and Selective Inhibitors for G9a-Like Protein (GLP) Lysine Methyltransferase. J Med Chem. 2017 Mar 9;60(5):1876-1891. | ||||
| REF 2 | Crystal structure of catalytic domain of GLP with MS0105 | ||||
| REF 3 | Structure-activity relationship studies of G9a-like protein (GLP) inhibitors. Bioorg Med Chem. 2017 Aug 15;25(16):4414-4423. | ||||
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