Binding Site Information of Target
| Target General Information | Top | ||||
|---|---|---|---|---|---|
| Target ID | T53251 | Target Info | |||
| Target Name | Histone-lysine N-methyltransferase EHMT2 (EHMT2) | ||||
| Synonyms | Protein G9a; NG36; Lysine N-methyltransferase 1C; KMT1C; Histone H3-K9 methyltransferase 3; HLA-B-associated transcript 8; H3-K9-HMTase 3; G9A; Euchromatic histone-lysine N-methyltransferase 2; C6orf30; BAT8 | ||||
| Target Type | Preclinical Target | ||||
| Gene Name | EHMT2 | ||||
| Biochemical Class | Methyltransferase | ||||
| UniProt ID | |||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| Ligand Name: Ademetionine | Ligand Info | |||||
| Structure Description | Structure of human G9a SET-domain (EHMT2) in complex with inhibitor 13 | PDB:5VSC | ||||
| Method | X-ray diffraction | Resolution | 1.40 Å | Mutation | No | [1] |
| PDB Sequence |
TEKIICRDVA
927 RGYENVPIPC937 VNGVDGEPCP947 EDYKYISENC957 ETSTMNIDRN967 ITHLQHCTCV 977 DDCSSSNCLC987 GQLSIRCWYD997 KDGRLLQEFN1007 KIEPPLIFEC1017 NQACSCWRNC 1027 KNRVVQSGIK1037 VRLQLYRTAK1047 MGWGVRALQT1057 IPQGTFICEY1067 VGELISDAEA 1077 DVREDDSYLF1087 DLDEVYCIDA1101 RYYGNISRFI1111 NHLCDPNIIP1121 VRVFMLHQDL 1131 RFPRIAFFSS1141 RDIRTGEELG1151 FDYGDRFWDI1161 KSKYFTCQCG1171 SEKCKHSAEA 1181 IALEQSRLA
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ARG1044
4.530
MET1048
2.659
GLY1049
3.727
TRP1050
2.826
SER1084
3.356
TYR1085
2.791
ARG1109
3.063
PHE1110
3.639
ILE1111
3.780
ASN1112
2.878
HIS1113
2.915
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: Norleucine | Ligand Info | |||||
| Structure Description | Structure of G9a SET-domain with Histone H3K9norLeucine mutant peptide and bound S-adenosylmethionine | PDB:5JIY | ||||
| Method | X-ray diffraction | Resolution | 1.48 Å | Mutation | No | [2] |
| PDB Sequence |
IRTEKIICRD
925 VARGYENVPI935 PCVNGVDGEP945 CPEDYKYISE955 NCETSTMNID965 RNITHLQHCT 975 CVDDCSSSNC985 LCGQLSIRCW995 YDKDGRLLQE1005 FNKIEPPLIF1015 ECNQACSCWR 1025 NCKNRVVQSG1035 IKVRLQLYRT1045 AKMGWGVRAL1055 QTIPQGTFIC1065 EYVGELISDA 1075 EADVREDDSY1085 LFDLDNKDGE1095 VYCIDARYYG1105 NISRFINHLC1115 DPNIIPVRVF 1125 MLHQDLRFPR1135 IAFFSSRDIR1145 TGEELGFDYG1155 DRFWDIKSKY1165 FTCQCGSEKC 1175 KHSAEAIALE1185 QSR
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: A-366 | Ligand Info | |||||
| Structure Description | Human G9a in Complex with Inhibitor A-366 | PDB:4NVQ | ||||
| Method | X-ray diffraction | Resolution | 2.03 Å | Mutation | No | [3] |
| PDB Sequence |
IRTEKIICRD
925 VARGYENVPI935 PCVNGVDGEP945 CPEDYKYISE955 NCETSTMNID965 RNITHLQHCT 975 CVDDCSSSNC985 LCGQLSIRCW995 YDKDGRLLQE1005 FNKIEPPLIF1015 ECNQACSCWR 1025 NCKNRVVQSG1035 IKVRLQLYRT1045 AKMGWGVRAL1055 QTIPQGTFIC1065 EYVGELISDA 1075 EADVREDDSY1085 LFDLGEVYCI1099 DARYYGNISR1109 FINHLCDPNI1119 IPVRVFMLHQ 1129 DLRFPRIAFF1139 SSRDIRTGEE1149 LGFDYGDRFW1159 DIKSYFTCQC1170 GSEKCKHSAE 1180 AIALEQS
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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 .2OD or .2OD2 or .2OD3 or :32OD;style chemicals stick;color identity;select .A:1067 or .A:1074 or .A:1077 or .A:1078 or .A:1083 or .A:1084 or .A:1085 or .A:1086 or .A:1087 or .A:1088 or .A:1098 or .A:1152 or .A:1154 or .A:1157 or .A:1158 or .A:1161 or .A:1162; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: MS012 | Ligand Info | |||||
| Structure Description | Crystal structure of catalytic domain of G9a with MS012 | PDB:5TTF | ||||
| Method | X-ray diffraction | Resolution | 1.72 Å | Mutation | No | [4] |
| PDB Sequence |
TEKIICRDVA
927 RGYENVPIPC937 VNGVDGEPCP947 EDYKYISENC957 ETSTMNIDRN967 ITHLQHCTCV 977 DDCSSSNCLC987 GQLSIRCWYD997 KDGRLLQEFN1007 KIEPPLIFEC1017 NQACSCWRNC 1027 KNRVVQSGIK1037 VRLQLYRTAK1047 MGWGVRALQT1057 IPQGTFICEY1067 VGELISDAEA 1077 DVREDDSYLF1087 DLDEVYCIDA1101 RYYGNISRFI1111 NHLCDPNIIP1121 VRVFMLHQDL 1131 RFPRIAFFSS1141 RDIRTGEELG1151 FDYGDRFWDI1161 KSKYFTCQCG1171 SEKCKHSAEA 1181 IALEQ
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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 .7KZ or .7KZ2 or .7KZ3 or :37KZ;style chemicals stick;color identity;select .A:1074 or .A:1077 or .A:1078 or .A:1080 or .A:1083 or .A:1086 or .A:1087 or .A:1088 or .A:1098 or .A:1154 or .A:1157 or .A:1158 or .A:1161 or .A:1162; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: UNC0638 | Ligand Info | |||||
| Structure Description | Crystal structure of histone lysine methyltransferase g9a with an inhibitor | PDB:3RJW | ||||
| Method | X-ray diffraction | Resolution | 2.56 Å | Mutation | No | [5] |
| PDB Sequence |
TEKIICRDVA
927 RGYENVPIPC937 VNGVDGEPCP947 EDYKYISENC957 ETSTMNIDRN967 ITHLQHCTCV 977 DDCSSSNCLC987 GQLSIRCWYD997 KDGRLLQEFN1007 KIEPPLIFEC1017 NQACSCWRNC 1027 KNRVVQSGIK1037 VRLQLYRTAK1047 MGWGVRALQT1057 IPQGTFICEY1067 VGELISDAEA 1077 DVREDDSYLF1087 DLDNKDGEVY1097 CIDARYYGNI1107 SRFINHLCDP1117 NIIPVRVFML 1127 HQDLRFPRIA1137 FFSSRDIRTG1147 EELGFDYGDR1157 FWDIKYFTCQ1169 CGSEKCKHSA 1179 EAIALEQS
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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 .CIQ or .CIQ2 or .CIQ3 or :3CIQ;style chemicals stick;color identity;select .A:1067 or .A:1074 or .A:1077 or .A:1078 or .A:1079 or .A:1080 or .A:1081 or .A:1083 or .A:1084 or .A:1085 or .A:1086 or .A:1087 or .A:1088 or .A:1096 or .A:1098 or .A:1152 or .A:1154 or .A:1157 or .A:1158 or .A:1161 or .A:1162; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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TYR1067
3.244
ASP1074
3.599
ALA1077
3.187
ASP1078
3.150
VAL1079
4.632
ARG1080
3.157
GLU1081
4.834
ASP1083
3.093
SER1084
3.257
TYR1085
4.002
LEU1086
2.943
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| Ligand Name: 7-[3-(Dimethylamino)propoxy]-6-Methoxy-2-(4-Methyl-1,4-Diazepan-1-Yl)-N-(1-Methylpiperidin-4-Yl)quinazolin-4-Amine | Ligand Info | |||||
| Structure Description | Discovery of a 2,4-Diamino-7-aminoalkoxy-quinazoline as a Potent Inhibitor of Histone Lysine Methyltransferase, G9a | PDB:3K5K | ||||
| Method | X-ray diffraction | Resolution | 1.70 Å | Mutation | No | [6] |
| PDB Sequence |
RTEKIICRDV
926 ARGYENVPIP936 CVNGVDGEPC946 PEDYKYISEN956 CETSTMNIDR966 NITHLQHCTC 976 VDDCSSSNCL986 CGQLSIRCWY996 DKDGRLLQEF1006 NKIEPPLIFE1016 CNQACSCWRN 1026 CKNRVVQSGI1036 KVRLQLYRTA1046 KMGWGVRALQ1056 TIPQGTFICE1066 YVGELISDAE 1076 ADVREDDSYL1086 FDLDNKEVYC1098 IDARYYGNIS1108 RFINHLCDPN1118 IIPVRVFMLH 1128 QDLRFPRIAF1138 FSSRDIRTGE1148 ELGFDYGDRF1158 WDIKSKYFTC1168 QCGSEKCKHS 1178 AEAIALEQSR1188 LA
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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 .DXQ or .DXQ2 or .DXQ3 or :3DXQ;style chemicals stick;color identity;select .A:1067 or .A:1074 or .A:1077 or .A:1078 or .A:1079 or .A:1080 or .A:1083 or .A:1084 or .A:1085 or .A:1086 or .A:1087 or .A:1088 or .A:1098 or .A:1152 or .A:1154 or .A:1157 or .A:1158 or .A:1161 or .A:1162; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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TYR1067
4.551
ASP1074
2.642
ALA1077
3.205
ASP1078
3.363
VAL1079
4.741
ARG1080
3.264
ASP1083
2.792
SER1084
3.261
TYR1085
4.489
LEU1086
2.776
|
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| Ligand Name: N~2~-cyclohexyl-N~4~-(1-ethylpiperidin-4-yl)-6,7-dimethoxy-N~2~-methylquinazoline-2,4-diamine | Ligand Info | |||||
| Structure Description | Crystal structure of catalytic domain of G9a with MS0105 | PDB:5V9I | ||||
| Method | X-ray diffraction | Resolution | 1.74 Å | Mutation | No | [7] |
| PDB Sequence |
IRTEKIICRD
925 VARGYENVPI935 PCVNGVDGEP945 CPEDYKYISE955 NCETSTMNID965 RNITHLQHCT 975 CVDDCSSSNC985 LCGQLSIRCW995 YDKDGRLLQE1005 FNKIEPPLIF1015 ECNQACSCWR 1025 NCKNRVVQSG1035 IKVRLQLYRT1045 AKMGWGVRAL1055 QTIPQGTFIC1065 EYVGELISDA 1075 EADVREDDSY1085 LFDLDEVYCI1099 DARYYGNISR1109 FINHLCDPNI1119 IPVRVFMLHQ 1129 DLRFPRIAFF1139 SSRDIRTGEE1149 LGFDYGDRFW1159 DIKSKYFTCQ1169 CGSEKCKHSA 1179 EAIALE
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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 .90P or .90P2 or .90P3 or :390P;style chemicals stick;color identity;select .A:1074 or .A:1077 or .A:1078 or .A:1079 or .A:1080 or .A:1083 or .A:1084 or .A:1086 or .A:1087 or .A:1088 or .A:1098 or .A:1154 or .A:1157 or .A:1158 or .A:1161 or .A:1162; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: Unii-969Z767tqq | Ligand Info | |||||
| Structure Description | Crystal structure of EHMT2 SET domain in complex with compound 10 | PDB:7DCF | ||||
| Method | X-ray diffraction | Resolution | 1.80 Å | Mutation | No | [8] |
| PDB Sequence |
TEKIICRDVA
927 RGYENVPIPC937 VNGVDGEPCP947 EDYKYISENC957 ETSTMNIDRN967 ITHLQHCTCV 977 DDCSSSNCLC987 CWYDKDGRLL1003 QEFNKIEPPL1013 IFECNQACSC1023 WRNCKNRVVQ 1033 SGIKVRLQLY1043 RTAKMGWGVR1053 ALQTIPQGTF1063 ICEYVGELIS1073 DAEADVREDD 1083 SYLFDLDNKE1095 VYCIDARYYG1105 NISRFINHLC1115 DPNIIPVRVF1125 MLHQDLRFPR 1135 IAFFSSRDIR1145 TGEELGFDYG1155 DRFWDIKSKY1165 FTCQCGSEKC1175 KHSAEAIALE 1185
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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 .H30 or .H302 or .H303 or :3H30;style chemicals stick;color identity;select .A:1067 or .A:1074 or .A:1077 or .A:1078 or .A:1083 or .A:1084 or .A:1085 or .A:1086 or .A:1087 or .A:1088 or .A:1098 or .A:1152 or .A:1154 or .A:1157 or .A:1158 or .A:1161 or .A:1162; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: N~2~-{4-methoxy-3-[3-(pyrrolidin-1-yl)propoxy]phenyl}-N~4~,6-dimethylpyrimidine-2,4-diamine | Ligand Info | |||||
| Structure Description | Crystal structure of EHMT2 SET domain in complex with compound 5. | PDB:7BTV | ||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | No | [9] |
| PDB Sequence |
TEKIICRDVA
927 RGYENVPIPC937 VNGVDGEPCP947 EDYKYISENC957 ETSTMNIDRN967 ITHLQHCTCV 977 DDCSSSNCLC987 GQLSIRCWYD997 KDGRLLQEFN1007 KIEPPLIFEC1017 NQACSCWRNC 1027 KNRVVQSGIK1037 VRLQLYRTAK1047 MGWGVRALQT1057 IPQGTFICEY1067 VGELISDAEA 1077 DVREDDSYLF1087 DLDNDGEVYC1098 IDARYYGNIS1108 RFINHLCDPN1118 IIPVRVFMLH 1128 QDLRFPRIAF1138 FSSRDIRTGE1148 ELGFDYGDRF1158 WDIKSKYFTC1168 QCGSEKCKHS 1178 AEAIALEQSR1188 L
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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 .N47 or .N472 or .N473 or :3N47;style chemicals stick;color identity;select .A:1067 or .A:1074 or .A:1077 or .A:1078 or .A:1083 or .A:1084 or .A:1085 or .A:1086 or .A:1087 or .A:1088 or .A:1096 or .A:1098 or .A:1152 or .A:1154 or .A:1157 or .A:1158 or .A:1161 or .A:1162; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: N-[6-methoxy-4-[(1-propan-2-ylpiperidin-4-yl)amino]-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-2-yl]propanamide | Ligand Info | |||||
| Structure Description | Structure of human G9a SET-domain (EHMT2) in complex with covalent inhibitor (Compound 1) | PDB:7T7L | ||||
| Method | X-ray diffraction | Resolution | 2.20 Å | Mutation | No | [10] |
| PDB Sequence |
IICRDVARGY
930 ENVPIPCVNG940 VDGEPCPEDY950 KYISENCETS960 TMNIDRNITH970 LQHCTCVDDC 980 SSSNCLCGQL990 SIRCWYDKDG1000 RLLQEFNKIE1010 PPLIFECNQA1020 CSCWRNCKNR 1030 VVQSGIKVRL1040 QLYRTAKMGW1050 GVRALQTIPQ1060 GTFICEYVGE1070 LISDAEADVR 1080 EDDSYLFDLD1090 NGEVYCIDAR1102 YYGNISRFIN1112 HLCDPNIIPV1122 RVFMLHQDLR 1132 FPRIAFFSSR1142 DIRTGEELGF1152 DYGDRFWDIK1162 SKYFTCQCGS1172 EKCKHSAEAI 1182 ALEQSR
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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 .G5U or .G5U2 or .G5U3 or :3G5U;style chemicals stick;color identity;select .A:1067 or .A:1073 or .A:1074 or .A:1077 or .A:1078 or .A:1079 or .A:1080 or .A:1081 or .A:1083 or .A:1084 or .A:1085 or .A:1086 or .A:1087 or .A:1088 or .A:1096 or .A:1097 or .A:1098 or .A:1152 or .A:1154 or .A:1157 or .A:1158 or .A:1161 or .A:1162; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
TYR1067
3.442
SER1073
4.934
ASP1074
3.108
ALA1077
3.309
ASP1078
2.985
VAL1079
4.036
ARG1080
3.167
GLU1081
4.815
ASP1083
3.135
SER1084
3.890
TYR1085
4.154
LEU1086
2.937
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| Ligand Name: N2-[4-methoxy-3-(2,3,4,7-tetrahydro-1H-azepin-5-yl)phenyl]-N4,6-dimethyl-pyrimidine-2,4-diamine | Ligand Info | |||||
| Structure Description | Crystal structure of EHMT2 SET domain in complex with compound 13 | PDB:7BUC | ||||
| Method | X-ray diffraction | Resolution | 2.60 Å | Mutation | No | [9] |
| PDB Sequence |
TEKIICRDVA
927 RGYENVPIPC937 VNGVDGEPCP947 EDYKYISENC957 ETSTMNIDRN967 ITHLQHCTCV 977 DDCSSSNCLC987 GQLSIRCWYD997 KDGRLLQEFN1007 KIEPPLIFEC1017 NQACSCWRNC 1027 KNRVVQSGIK1037 VRLQLYRTAK1047 MGWGVRALQT1057 IPQGTFICEY1067 VGELISDAEA 1077 DVREDDSYLF1087 DLDNKDGEVY1097 CIDARYYGNI1107 SRFINHLCDP1117 NIIPVRVFML 1127 HQDLRFPRIA1137 FFSSRDIRTG1147 EELGFDYGDR1157 FWDIKSKYFT1167 CQCGSEKCKH 1177 SAEAIALEQS1187 RLA
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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 .F80 or .F802 or .F803 or :3F80;style chemicals stick;color identity;select .A:1067 or .A:1074 or .A:1077 or .A:1078 or .A:1083 or .A:1084 or .A:1085 or .A:1086 or .A:1087 or .A:1088 or .A:1096 or .A:1098 or .A:1152 or .A:1154 or .A:1157 or .A:1158 or .A:1161 or .A:1162; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 6,7-Dimethoxy-N~2~-Methyl-N~4~-(1-Methylpiperidin-4-Yl)-N~2~-Propylquinazoline-2,4-Diamine | Ligand Info | |||||
| Structure Description | Structure of human G9a SET-domain (EHMT2) in complex with inhibitor 13 | PDB:5VSC | ||||
| Method | X-ray diffraction | Resolution | 1.40 Å | Mutation | No | [1] |
| PDB Sequence |
TEKIICRDVA
927 RGYENVPIPC937 VNGVDGEPCP947 EDYKYISENC957 ETSTMNIDRN967 ITHLQHCTCV 977 DDCSSSNCLC987 GQLSIRCWYD997 KDGRLLQEFN1007 KIEPPLIFEC1017 NQACSCWRNC 1027 KNRVVQSGIK1037 VRLQLYRTAK1047 MGWGVRALQT1057 IPQGTFICEY1067 VGELISDAEA 1077 DVREDDSYLF1087 DLDEVYCIDA1101 RYYGNISRFI1111 NHLCDPNIIP1121 VRVFMLHQDL 1131 RFPRIAFFSS1141 RDIRTGEELG1151 FDYGDRFWDI1161 KSKYFTCQCG1171 SEKCKHSAEA 1181 IALEQSRLA
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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 .9HJ or .9HJ2 or .9HJ3 or :39HJ;style chemicals stick;color identity;select .A:1074 or .A:1077 or .A:1078 or .A:1079 or .A:1080 or .A:1081 or .A:1083 or .A:1086 or .A:1087 or .A:1088 or .A:1096 or .A:1098 or .A:1154 or .A:1157 or .A:1158 or .A:1161 or .A:1162; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
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| Ligand Name: N~2~-Cyclopentyl-6,7-Dimethoxy-N~2~-Methyl-N~4~-(1-Methylpiperidin-4-Yl)quinazoline-2,4-Diamine | Ligand Info | |||||
| Structure Description | Structure of human G9a SET-domain (EHMT2) in complex with inhibitor 17: N~2~-cyclopentyl-6,7-dimethoxy-N~2~-methyl-N~4~-(1-methylpiperidin-4-yl)quinazoline-2,4-diamine | PDB:5VSE | ||||
| Method | X-ray diffraction | Resolution | 1.60 Å | Mutation | No | [1] |
| PDB Sequence |
EKIICRDVAR
928 GYENVPIPCV938 NGVDGEPCPE948 DYKYISENCE958 TSTMNIDRNI968 THLQHCTCVD 978 DCSSSNCLCG988 QLSIRCWYDK998 DGRLLQEFNK1008 IEPPLIFECN1018 QACSCWRNCK 1028 NRVVQSGIKV1038 RLQLYRTAKM1048 GWGVRALQTI1058 PQGTFICEYV1068 GELISDAEAD 1078 VREDDSYLFD1088 LDNEVYCIDA1101 RYYGNISRFI1111 NHLCDPNIIP1121 VRVFMLHQDL 1131 RFPRIAFFSS1141 RDIRTGEELG1151 FDYGDRFWDI1161 KSKYFTCQCG1171 SEKCKHSAEA 1181 IALEQSRLA
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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 .9HG or .9HG2 or .9HG3 or :39HG;style chemicals stick;color identity;select .A:1074 or .A:1077 or .A:1078 or .A:1079 or .A:1080 or .A:1083 or .A:1086 or .A:1087 or .A:1088 or .A:1090 or .A:1096 or .A:1097 or .A:1098 or .A:1154 or .A:1157 or .A:1158 or .A:1161 or .A:1162; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
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| Ligand Name: 6,7-Dimethoxy-N-(1-Methylpiperidin-4-Yl)-2-(Morpholin-4-Yl)quinazolin-4-Amine | Ligand Info | |||||
| Structure Description | Structure of human G9a SET-domain (EHMT2) in complex with inhibitor MS0124 | PDB:5TUY | ||||
| Method | X-ray diffraction | Resolution | 2.60 Å | Mutation | No | [4] |
| PDB Sequence |
IICRDVARGY
930 ENVPIPCVNG940 VDGEPCPEDY950 KYISENCETS960 TMNIDRNITH970 LQHCTCVDDC 980 SSSNCLCGQL990 SIRCWYDKDG1000 RLLQEFNKIE1010 PPLIFECNQA1020 CSCWRNCKNR 1030 VVQSGIKVRL1040 QLYRTAKMGW1050 GVRALQTIPQ1060 GTFICEYVGE1070 LISDAEADVR 1080 EDDSYLFDLD1090 NKDGEVYCID1100 ARYYGNISRF1110 INHLCDPNII1120 PVRVFMLHQD 1130 LRFPRIAFFS1140 SRDIRTGEEL1150 GFDYGDRFWD1160 IKSKYFTCQC1170 GSEKCKHSAE 1180 AIALEQS
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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 .7L6 or .7L62 or .7L63 or :37L6;style chemicals stick;color identity;select .A:1074 or .A:1077 or .A:1078 or .A:1080 or .A:1081 or .A:1083 or .A:1086 or .A:1087 or .A:1088 or .A:1096 or .A:1098 or .A:1154 or .A:1157 or .A:1158 or .A:1161 or .A:1162; 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 | Structure-activity relationship studies of G9a-like protein (GLP) inhibitors. Bioorg Med Chem. 2017 Aug 15;25(16):4414-4423. | ||||
| REF 2 | S-adenosyl methionine is necessary for inhibition of the methyltransferase G9a by the lysine 9 to methionine mutation on histone H3. Proc Natl Acad Sci U S A. 2016 May 31;113(22):6182-7. | ||||
| REF 3 | Discovery and development of potent and selective inhibitors of histone methyltransferase g9a. ACS Med Chem Lett. 2014 Jan 2;5(2):205-9. | ||||
| REF 4 | Discovery of Potent and Selective Inhibitors for G9a-Like Protein (GLP) Lysine Methyltransferase. J Med Chem. 2017 Mar 9;60(5):1876-1891. | ||||
| REF 5 | A chemical probe selectively inhibits G9a and GLP methyltransferase activity in cells. Nat Chem Biol. 2011 Jul 10;7(8):566-74. | ||||
| REF 6 | Discovery of a 2,4-diamino-7-aminoalkoxyquinazoline as a potent and selective inhibitor of histone lysine methyltransferase G9a. J Med Chem. 2009 Dec 24;52(24):7950-3. | ||||
| REF 7 | Crystal structure of catalytic domain of G9a with MS0105 | ||||
| REF 8 | Discovery of DS79932728: A Potent, Orally Available G9a/GLP Inhibitor for Treating beta-Thalassemia and Sickle Cell Disease. ACS Med Chem Lett. 2020 Dec 28;12(1):121-128. | ||||
| REF 9 | Discovery of novel histone lysine methyltransferase G9a/GLP (EHMT2/1) inhibitors: Design, synthesis, and structure-activity relationships of 2,4-diamino-6-methylpyrimidines. Bioorg Med Chem Lett. 2020 Oct 15;30(20):127475. | ||||
| REF 10 | Discovery of the First-in-Class G9a/GLP Covalent Inhibitors. J Med Chem. 2022 Aug 11;65(15):10506-10522. | ||||
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