Receptor
PDB id Resolution Class Description Source Keywords
5K8V 2.25 Å EC: 2.1.1.125 CRYSTAL STRUCTURE OF MUS MUSCULUS PROTEIN ARGININE METHYLTRA (CARM1 130-487) WITH CP1 MUS MUSCULUS PROTEIN ARGININE METHYLTRANSFERASE CATALYTIC DOMAIN CHROMAREGULATOR MRNA PROCESSING MRNA SPLICING NUCLEUS S-ADENOMETHIONINE TRANSCRIPTION TRANSCRIPTION REGULATION TRANSF
Ref.: STRUCTURAL STUDIES OF PROTEIN ARGININE METHYLTRANSF REVEAL ITS INTERACTIONS WITH POTENTIAL SUBSTRATES A INHIBITORS. FEBS J. V. 284 77 2017
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
EDO C:503;
C:502;
D:503;
C:504;
A:505;
A:504;
A:503;
B:503;
D:502;
A:506;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
62.068 C2 H6 O2 C(CO)...
6RE C:501;
B:501;
D:501;
A:501;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
ic50 = 460 nM
323.331 C12 H19 N8 O3 c1nc(...
PEG B:504;
A:507;
Invalid;
Invalid;
none;
none;
submit data
106.12 C4 H10 O3 C(COC...
PG6 B:502;
Invalid;
none;
submit data
266.331 C12 H26 O6 COCCO...
DXE A:502;
Invalid;
none;
submit data
90.121 C4 H10 O2 COCCO...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
6ARJ 1.92 Å EC: 2.1.1.125 CRYSTAL STRUCTURE OF CARM1 WITH EPZ022302 AND SAH HOMO SAPIENS PROTEIN-INHIBITOR COMPLEX PROTEIN ARGININE METHYLTRANSFERASTRANSFERASE
Ref.: IDENTIFICATION OF A CARM1 INHIBITOR WITH POTENT IN IN VIVO ACTIVITY IN PRECLINICAL MODELS OF MULTIPLE SCI REP V. 7 17993 2017
Members (8)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 9 families.
1 6ARV ic50 = 46 nM BW7 C22 H29 N5 O3 CC(C)n1c2c....
2 6ARJ ic50 = 6 nM BW4 C29 H37 Cl N6 O5 Cc1c(nc(nc....
3 2Y1X - SAH C14 H20 N6 O5 S c1nc(c2c(n....
4 5K8V ic50 = 460 nM 6RE C12 H19 N8 O3 c1nc(c2c(n....
5 6IZQ ic50 = 3.19 uM XJ2 C14 H22 N2 O CNC[C@H](C....
6 2Y1W - SFG C15 H23 N7 O5 c1nc(c2c(n....
7 5DXJ - SFG C15 H23 N7 O5 c1nc(c2c(n....
8 3B3F - SAH C14 H20 N6 O5 S c1nc(c2c(n....
70% Homology Family (8)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 9 families.
1 6ARV ic50 = 46 nM BW7 C22 H29 N5 O3 CC(C)n1c2c....
2 6ARJ ic50 = 6 nM BW4 C29 H37 Cl N6 O5 Cc1c(nc(nc....
3 2Y1X - SAH C14 H20 N6 O5 S c1nc(c2c(n....
4 5K8V ic50 = 460 nM 6RE C12 H19 N8 O3 c1nc(c2c(n....
5 6IZQ ic50 = 3.19 uM XJ2 C14 H22 N2 O CNC[C@H](C....
6 2Y1W - SFG C15 H23 N7 O5 c1nc(c2c(n....
7 5DXJ - SFG C15 H23 N7 O5 c1nc(c2c(n....
8 3B3F - SAH C14 H20 N6 O5 S c1nc(c2c(n....
50% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 8 families.
1 6ARV ic50 = 46 nM BW7 C22 H29 N5 O3 CC(C)n1c2c....
2 6ARJ ic50 = 6 nM BW4 C29 H37 Cl N6 O5 Cc1c(nc(nc....
3 2Y1X - SAH C14 H20 N6 O5 S c1nc(c2c(n....
4 5K8V ic50 = 460 nM 6RE C12 H19 N8 O3 c1nc(c2c(n....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 6RE; Similar ligands found: 278
No: Ligand ECFP6 Tc MDL keys Tc
1 6RE 1 1
2 J7C 0.820895 0.985507
3 GJV 0.782609 0.985714
4 RAB 0.671875 0.830986
5 ADN 0.671875 0.830986
6 XYA 0.671875 0.830986
7 5N5 0.651515 0.857143
8 5CD 0.641791 0.816901
9 A4D 0.641791 0.830986
10 EP4 0.637681 0.786667
11 DTA 0.605634 0.773333
12 M2T 0.605634 0.766234
13 3DH 0.60274 0.783784
14 MTA 0.597222 0.783784
15 A 0.586667 0.779221
16 AMP 0.586667 0.779221
17 A3N 0.584416 0.821918
18 SRA 0.578947 0.740741
19 MHZ 0.567901 0.768293
20 LMS 0.565789 0.670455
21 ZAS 0.565789 0.849315
22 A2D 0.564103 0.7375
23 ABM 0.564103 0.7375
24 45A 0.564103 0.7375
25 SFG 0.560976 0.833333
26 N5O 0.551282 0.847222
27 AOC 0.551282 0.783784
28 DSH 0.551282 0.851351
29 A3G 0.551282 0.861111
30 A12 0.55 0.753086
31 AP2 0.55 0.753086
32 MAO 0.55 0.746988
33 BA3 0.55 0.7375
34 AU1 0.548781 0.740741
35 CA0 0.548781 0.719512
36 SA8 0.547619 0.805195
37 5AD 0.544118 0.757143
38 5AS 0.54321 0.67033
39 B4P 0.54321 0.7375
40 ADP 0.54321 0.759494
41 AP5 0.54321 0.7375
42 KG4 0.542169 0.719512
43 5X8 0.542169 0.821918
44 S4M 0.5375 0.8
45 A3S 0.536585 0.847222
46 ADP MG 0.536585 0.779221
47 SON 0.536585 0.753086
48 AT4 0.536585 0.731707
49 AN2 0.536585 0.75
50 PRX 0.535714 0.740741
51 NEC 0.531646 0.780822
52 ADX 0.53012 0.670455
53 M33 0.53012 0.728395
54 8LE 0.528736 0.702381
55 0UM 0.527473 0.818182
56 50T 0.52381 0.75
57 ACP 0.52381 0.7625
58 ATP 0.52381 0.759494
59 A3T 0.52381 0.808219
60 HEJ 0.52381 0.759494
61 G5A 0.523256 0.707865
62 SAI 0.523256 0.813333
63 SAH 0.523256 0.824324
64 ATF 0.522727 0.731707
65 N5A 0.518519 0.84507
66 A7D 0.518072 0.835616
67 5FA 0.517647 0.759494
68 APR 0.517647 0.7375
69 APC 0.517647 0.753086
70 AQP 0.517647 0.759494
71 AR6 0.517647 0.7375
72 GAP 0.517241 0.78481
73 ANP 0.517241 0.740741
74 S7M 0.516854 0.78481
75 ARG AMP 0.515152 0.8625
76 7D7 0.514286 0.753425
77 Y3J 0.513889 0.736111
78 3AM 0.512821 0.766234
79 ADP PO3 0.511628 0.779221
80 AD9 0.511628 0.740741
81 APC MG 0.511628 0.759494
82 ATP MG 0.511628 0.779221
83 RBY 0.511628 0.731707
84 ADV 0.511628 0.731707
85 SAP 0.511628 0.722892
86 AGS 0.511628 0.722892
87 5AL 0.511364 0.728395
88 EEM 0.511364 0.78481
89 H1Q 0.505882 0.769231
90 A5A 0.505618 0.655556
91 JB6 0.505263 0.73494
92 SAM 0.5 0.78481
93 SSA 0.5 0.688889
94 SRP 0.5 0.775
95 8LH 0.5 0.731707
96 SMM 0.5 0.756098
97 T99 0.5 0.731707
98 ACQ 0.5 0.7625
99 9ZA 0.5 0.714286
100 9ZD 0.5 0.714286
101 TAT 0.5 0.731707
102 LSS 0.494624 0.655914
103 4AD 0.494624 0.765432
104 VMS 0.494505 0.641304
105 52H 0.494505 0.634409
106 54H 0.494505 0.641304
107 HQG 0.494505 0.75
108 AAT 0.494382 0.828947
109 A5D 0.494253 0.773333
110 A3P 0.493976 0.75641
111 TXA 0.489583 0.710843
112 DLL 0.489362 0.728395
113 62X 0.489362 0.756098
114 AHX 0.489362 0.746988
115 TSB 0.48913 0.648352
116 53H 0.48913 0.634409
117 MAP 0.48913 0.722892
118 A22 0.48913 0.75
119 DAL AMP 0.48913 0.75
120 5CA 0.48913 0.688889
121 8LQ 0.48913 0.731707
122 8X1 0.48913 0.703297
123 ALF ADP 0.488889 0.722892
124 ADP ALF 0.488889 0.722892
125 3AD 0.486486 0.842857
126 YLP 0.485437 0.744186
127 KB1 0.484536 0.794872
128 K15 0.484211 0.775
129 OOB 0.483871 0.728395
130 8QN 0.483871 0.728395
131 5SV 0.483871 0.705882
132 6YZ 0.483516 0.7625
133 ADP VO4 0.483516 0.75
134 VO4 ADP 0.483516 0.75
135 2AM 0.481013 0.75641
136 LAD 0.479167 0.780488
137 KAA 0.479167 0.703297
138 ADQ 0.478723 0.740741
139 NSS 0.478723 0.688889
140 DSZ 0.478723 0.67033
141 PAJ 0.478723 0.697674
142 AMO 0.478723 0.753086
143 QQX 0.475 0.682927
144 NB8 0.474227 0.72619
145 PTJ 0.474227 0.705882
146 SXZ 0.474227 0.7625
147 NVA LMS 0.473684 0.684783
148 00A 0.473684 0.694118
149 D3Y 0.473118 0.824324
150 YLC 0.471698 0.761905
151 YLB 0.471698 0.744186
152 2VA 0.471264 0.786667
153 XAH 0.47 0.761905
154 LEU LMS 0.46875 0.666667
155 9X8 0.46875 0.702381
156 ADP BMA 0.46875 0.7625
157 3UK 0.46875 0.719512
158 OAD 0.46875 0.719512
159 7D5 0.468354 0.725
160 25A 0.468085 0.759494
161 S8M 0.468085 0.792208
162 OZV 0.468085 0.7375
163 GEK 0.468085 0.815789
164 KH3 0.466019 0.7875
165 9SN 0.464646 0.686047
166 GSU 0.463918 0.688889
167 B5V 0.463918 0.710843
168 WAQ 0.463918 0.73494
169 PR8 0.463918 0.771084
170 P5A 0.463918 0.695652
171 OVE 0.463415 0.728395
172 A3R 0.463158 0.777778
173 A1R 0.463158 0.777778
174 IOT 0.462963 0.819277
175 HZ2 0.461538 0.807692
176 PAP 0.460674 0.746835
177 BIS 0.459184 0.73494
178 1ZZ 0.459184 0.681818
179 FYA 0.459184 0.772152
180 3OD 0.459184 0.719512
181 ME8 0.459184 0.72093
182 A2P 0.458824 0.74359
183 YLA 0.458716 0.744186
184 VRT 0.455556 0.826667
185 SO8 0.455556 0.776316
186 YSA 0.455446 0.67033
187 MYR AMP 0.454545 0.701149
188 AYB 0.454545 0.735632
189 A6D 0.453608 0.731707
190 HY8 0.45283 0.807692
191 CC5 0.452055 0.828571
192 QQY 0.451219 0.691358
193 ACK 0.451219 0.727273
194 2A5 0.449438 0.7625
195 A A 0.44898 0.782051
196 J4G 0.44898 0.7875
197 3NZ 0.44898 0.792208
198 PPS 0.445652 0.670455
199 FA5 0.445545 0.753086
200 B5Y 0.445545 0.702381
201 8PZ 0.445545 0.67033
202 YAP 0.445545 0.743902
203 B5M 0.445545 0.702381
204 NVA 2AD 0.444444 0.84
205 9K8 0.444444 0.614583
206 7MD 0.442308 0.761905
207 4UU 0.442308 0.702381
208 B1U 0.441176 0.635417
209 25L 0.44 0.75
210 F2R 0.4375 0.829268
211 TYR AMP 0.436893 0.765432
212 4UV 0.436893 0.702381
213 AMP DBH 0.436893 0.740741
214 N37 0.435185 0.789474
215 V3L 0.434783 0.759494
216 LAQ 0.433962 0.681818
217 RP1 0.433735 0.695122
218 SP1 0.433735 0.695122
219 ATP A A A 0.431373 0.769231
220 ATP A 0.431373 0.769231
221 7D3 0.430233 0.707317
222 OZP 0.429907 0.805195
223 48N 0.429907 0.746988
224 LPA AMP 0.429907 0.701149
225 3L1 0.428571 0.808219
226 AR6 AR6 0.428571 0.759494
227 3D1 0.428571 0.808219
228 GA7 0.428571 0.753086
229 MTP 0.428571 0.717949
230 AFH 0.428571 0.717647
231 ATR 0.428571 0.734177
232 YLY 0.42735 0.735632
233 6V0 0.425926 0.705882
234 NAI 0.425926 0.694118
235 4UW 0.425926 0.678161
236 CMP 0.425287 0.74026
237 2BA 0.425287 0.730769
238 TAD 0.424528 0.697674
239 DQV 0.424528 0.728395
240 4YB 0.424528 0.673913
241 26A 0.423077 0.75
242 6MD 0.423077 0.794521
243 2FA 0.423077 0.8
244 WSA 0.422018 0.677778
245 OMR 0.422018 0.674157
246 COD 0.421053 0.719101
247 AHZ 0.420561 0.701149
248 G3A 0.419048 0.768293
249 7C5 0.419048 0.828947
250 F0P 0.418182 0.805195
251 7MC 0.418182 0.744186
252 AP0 0.418182 0.686047
253 5F1 0.417722 0.767123
254 A2R 0.416667 0.75
255 N0B 0.416667 0.744186
256 G5P 0.415094 0.768293
257 TXD 0.412844 0.714286
258 DND 0.412844 0.731707
259 NAX 0.412844 0.729412
260 NXX 0.412844 0.731707
261 GTA 0.411215 0.761905
262 7D4 0.411111 0.707317
263 A A A 0.41 0.772152
264 V1N 0.409524 0.759494
265 TYM 0.409091 0.753086
266 TXE 0.409091 0.714286
267 649 0.409091 0.659574
268 AF3 ADP 3PG 0.409091 0.717647
269 BTX 0.408696 0.724138
270 8Q2 0.405405 0.648936
271 UPA 0.405405 0.714286
272 J1D 0.405172 0.708333
273 BT5 0.405172 0.715909
274 1DA 0.405063 0.830986
275 KOY 0.40367 0.766234
276 BS5 0.403509 0.706522
277 NOC 0.402597 0.774648
278 UP5 0.4 0.702381
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 6ARJ; Ligand: SAH; Similar sites found with APoc: 6
This union binding pocket(no: 1) in the query (biounit: 6arj.bio2) has 57 residues
No: Leader PDB Ligand Sequence Similarity
1 4LWP SAH 45.8453
2 4LWP SAH 45.8453
3 4Y30 SAH 48.1375
4 4Y30 SAH 48.1375
5 4Y30 49L 48.1375
6 4Y30 49L 48.1375
Pocket No.: 2; Query (leader) PDB : 6ARJ; Ligand: BW4; Similar sites found with APoc: 12
This union binding pocket(no: 2) in the query (biounit: 6arj.bio2) has 118 residues
No: Leader PDB Ligand Sequence Similarity
1 3X0D SAH 19.7708
2 4C4A SAH 21.2034
3 4M38 SAH 35.5685
4 4M37 SAH 35.5685
5 4LWP SAH 45.8453
6 4LWP SAH 45.8453
7 6DNZ SAH 46.6667
8 6DNZ SAH 46.6667
9 4Y30 SAH 48.1375
10 4Y30 SAH 48.1375
11 4Y30 49L 48.1375
12 4Y30 49L 48.1375
Pocket No.: 3; Query (leader) PDB : 6ARJ; Ligand: SAH; Similar sites found with APoc: 6
This union binding pocket(no: 3) in the query (biounit: 6arj.bio2) has 59 residues
No: Leader PDB Ligand Sequence Similarity
1 4LWP SAH 45.8453
2 4LWP SAH 45.8453
3 4Y30 SAH 48.1375
4 4Y30 SAH 48.1375
5 4Y30 49L 48.1375
6 4Y30 49L 48.1375
Pocket No.: 4; Query (leader) PDB : 6ARJ; Ligand: BW4; Similar sites found with APoc: 6
This union binding pocket(no: 4) in the query (biounit: 6arj.bio2) has 61 residues
No: Leader PDB Ligand Sequence Similarity
1 4LWP SAH 45.8453
2 4LWP SAH 45.8453
3 4Y30 SAH 48.1375
4 4Y30 SAH 48.1375
5 4Y30 49L 48.1375
6 4Y30 49L 48.1375
Pocket No.: 5; Query (leader) PDB : 6ARJ; Ligand: SAH; Similar sites found with APoc: 6
This union binding pocket(no: 5) in the query (biounit: 6arj.bio1) has 57 residues
No: Leader PDB Ligand Sequence Similarity
1 4LWP SAH 45.8453
2 4LWP SAH 45.8453
3 4Y30 SAH 48.1375
4 4Y30 SAH 48.1375
5 4Y30 49L 48.1375
6 4Y30 49L 48.1375
Pocket No.: 6; Query (leader) PDB : 6ARJ; Ligand: BW4; Similar sites found with APoc: 10
This union binding pocket(no: 6) in the query (biounit: 6arj.bio1) has 120 residues
No: Leader PDB Ligand Sequence Similarity
1 3X0D SAH 19.7708
2 4C4A SAH 21.2034
3 4LWP SAH 45.8453
4 4LWP SAH 45.8453
5 6DNZ SAH 46.6667
6 6DNZ SAH 46.6667
7 4Y30 SAH 48.1375
8 4Y30 SAH 48.1375
9 4Y30 49L 48.1375
10 4Y30 49L 48.1375
Pocket No.: 7; Query (leader) PDB : 6ARJ; Ligand: BW4; Similar sites found with APoc: 6
This union binding pocket(no: 7) in the query (biounit: 6arj.bio1) has 63 residues
No: Leader PDB Ligand Sequence Similarity
1 4LWP SAH 45.8453
2 4LWP SAH 45.8453
3 4Y30 SAH 48.1375
4 4Y30 SAH 48.1375
5 4Y30 49L 48.1375
6 4Y30 49L 48.1375
Pocket No.: 8; Query (leader) PDB : 6ARJ; Ligand: SAH; Similar sites found with APoc: 6
This union binding pocket(no: 8) in the query (biounit: 6arj.bio1) has 61 residues
No: Leader PDB Ligand Sequence Similarity
1 4LWP SAH 45.8453
2 4LWP SAH 45.8453
3 4Y30 SAH 48.1375
4 4Y30 SAH 48.1375
5 4Y30 49L 48.1375
6 4Y30 49L 48.1375
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