Receptor
PDB id Resolution Class Description Source Keywords
5FWA 1.8 Å EC: 2.1.1.125 CRYSTAL STRUCTURE OF MUS MUSCULUS PROTEIN ARGININE METHYLTRA WITH CP1 MUS MUSCULUS TRANSFERASE S-ADENOSYL-L-METHIONINE
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 A:1451;
A:1450;
A:1449;
Invalid;
Invalid;
Invalid;
none;
none;
none;
submit data
62.068 C2 H6 O2 C(CO)...
CL A:1448;
Invalid;
none;
submit data
35.453 Cl [Cl-]
CA A:1452;
A:1453;
Part of Protein;
Invalid;
none;
none;
submit data
40.078 Ca [Ca+2...
PG4 A:1447;
Invalid;
none;
submit data
194.226 C8 H18 O5 C(COC...
J7C A:1446;
Valid;
none;
ic50 = 16.3 uM
322.323 C12 H18 N8 O3 [H]/N...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5FWA 1.8 Å EC: 2.1.1.125 CRYSTAL STRUCTURE OF MUS MUSCULUS PROTEIN ARGININE METHYLTRA WITH CP1 MUS MUSCULUS TRANSFERASE S-ADENOSYL-L-METHIONINE
Ref.: STRUCTURAL STUDIES OF PROTEIN ARGININE METHYLTRANSF REVEAL ITS INTERACTIONS WITH POTENTIAL SUBSTRATES A INHIBITORS. FEBS J. V. 284 77 2017
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 5FUL ic50 = 18.3 uM SAH C14 H20 N6 O5 S c1nc(c2c(n....
2 5FWA ic50 = 16.3 uM J7C C12 H18 N8 O3 [H]/N=C(N)....
3 5FWD - GJV C13 H21 N8 O3 c1nc(c2c(n....
70% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 5FUL ic50 = 18.3 uM SAH C14 H20 N6 O5 S c1nc(c2c(n....
2 5FWA ic50 = 16.3 uM J7C C12 H18 N8 O3 [H]/N=C(N)....
3 5FWD - GJV C13 H21 N8 O3 c1nc(c2c(n....
50% Homology Family (16)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 5FUL ic50 = 18.3 uM SAH C14 H20 N6 O5 S c1nc(c2c(n....
2 5FWA ic50 = 16.3 uM J7C C12 H18 N8 O3 [H]/N=C(N)....
3 5FWD - GJV C13 H21 N8 O3 c1nc(c2c(n....
4 4Y30 ic50 = 10 nM 49L C25 H38 N4 O3 CNCCN(C)Cc....
5 4Y2H ic50 = 0.011 uM 49K C13 H17 F N4 CN(CCN)Cc1....
6 5EGS Kd = 0.97 uM 5NR C14 H22 N2 c1ccc(cc1)....
7 4RYL Kd = 53 nM 3ZG C16 H18 N4 O2 c1cc2cnccc....
8 5FUB - SAH C14 H20 N6 O5 S c1nc(c2c(n....
9 5G02 - SFG C15 H23 N7 O5 c1nc(c2c(n....
10 6S7C Kd = 3.32 uM KY2 C17 H30 N10 O3 [H]/N=C(N)....
11 6IZQ ic50 = 3.19 uM XJ2 C14 H22 N2 O CNC[C@H](C....
12 6S70 Kd = 9.8 uM KYB C19 H34 N10 O3 [H]/N=C(/N....
13 2Y1W - SFG C15 H23 N7 O5 c1nc(c2c(n....
14 5DXJ - SFG C15 H23 N7 O5 c1nc(c2c(n....
15 6S71 Kd = 38.1 uM KYE C20 H34 N10 O5 [H]/N=C(/N....
16 3B3F - SAH C14 H20 N6 O5 S c1nc(c2c(n....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: J7C; Similar ligands found: 292
No: Ligand ECFP6 Tc MDL keys Tc
1 J7C 1 1
2 6RE 0.820895 0.985507
3 GJV 0.689189 0.971429
4 ADN 0.651515 0.842857
5 RAB 0.651515 0.842857
6 XYA 0.651515 0.842857
7 5N5 0.632353 0.869565
8 5CD 0.623188 0.828571
9 A4D 0.623188 0.842857
10 EP4 0.619718 0.797297
11 KY2 0.616279 0.944444
12 DTA 0.611111 0.783784
13 3DH 0.608108 0.794521
14 MTA 0.60274 0.794521
15 KYB 0.602273 0.944444
16 M2T 0.589041 0.753247
17 A 0.571429 0.789474
18 AMP 0.571429 0.789474
19 A3N 0.56962 0.833333
20 SRA 0.564103 0.75
21 AMP MG 0.564103 0.776316
22 DSH 0.556962 0.863014
23 AU1 0.554217 0.75
24 MHZ 0.554217 0.777778
25 KYE 0.552083 0.918919
26 ZAS 0.551282 0.835616
27 LMS 0.551282 0.678161
28 45A 0.55 0.746835
29 ABM 0.55 0.746835
30 A2D 0.55 0.746835
31 V47 0.539326 0.805556
32 A3G 0.5375 0.873239
33 AOC 0.5375 0.794521
34 N5O 0.5375 0.859155
35 BA3 0.536585 0.746835
36 A12 0.536585 0.7625
37 AP2 0.536585 0.7625
38 MAO 0.536585 0.756098
39 ADX 0.535714 0.678161
40 CA0 0.535714 0.728395
41 NWW 0.534247 0.757143
42 AP5 0.53012 0.746835
43 B4P 0.53012 0.746835
44 ADP 0.53012 0.769231
45 5AS 0.53012 0.677778
46 KG4 0.529412 0.728395
47 SFG 0.529412 0.84507
48 5X8 0.529412 0.833333
49 5AD 0.528571 0.768116
50 S4M 0.52439 0.7875
51 ADP MG 0.52381 0.766234
52 AT4 0.52381 0.740741
53 A7D 0.52381 0.847222
54 ADP BEF 0.52381 0.766234
55 AN2 0.52381 0.759494
56 SON 0.52381 0.7625
57 PRX 0.523256 0.75
58 ANP 0.522727 0.75
59 NEC 0.518519 0.791667
60 M33 0.517647 0.7375
61 SA8 0.517241 0.815789
62 V2G 0.516854 0.777778
63 8LE 0.516854 0.710843
64 0UM 0.516129 0.828947
65 A3T 0.511628 0.819444
66 ACP 0.511628 0.772152
67 ATP 0.511628 0.769231
68 H1Q 0.511628 0.75641
69 HEJ 0.511628 0.769231
70 50T 0.511628 0.759494
71 SAH 0.511364 0.835616
72 G5A 0.511364 0.715909
73 IOT 0.509434 0.829268
74 N5A 0.506024 0.857143
75 A3S 0.505882 0.859155
76 APR 0.505747 0.746835
77 AR6 0.505747 0.746835
78 5FA 0.505747 0.769231
79 AQP 0.505747 0.769231
80 APC 0.505747 0.7625
81 GAP 0.505618 0.772152
82 7D7 0.5 0.763889
83 AAT 0.5 0.84
84 AGS 0.5 0.731707
85 ADV 0.5 0.740741
86 5AL 0.5 0.7375
87 RBY 0.5 0.740741
88 A5D 0.5 0.783784
89 Y3J 0.5 0.746479
90 AD9 0.5 0.75
91 ADP PO3 0.5 0.766234
92 APC MG 0.5 0.746835
93 ATP MG 0.5 0.766234
94 JB6 0.494845 0.743902
95 AHX 0.494737 0.756098
96 NVA LMS 0.494737 0.673913
97 MAP 0.494624 0.731707
98 QA7 0.494624 0.710843
99 ANP MG 0.494505 0.7375
100 A5A 0.494505 0.662921
101 ATF 0.494505 0.740741
102 BEF ADP 0.494382 0.746835
103 SAI 0.494382 0.824324
104 9ZA 0.489362 0.722892
105 9ZD 0.489362 0.722892
106 SSA 0.48913 0.696629
107 8LH 0.48913 0.740741
108 SRP 0.48913 0.78481
109 S7M 0.48913 0.772152
110 SMM 0.48913 0.743902
111 SAM 0.488889 0.772152
112 ACQ 0.488889 0.772152
113 T99 0.488889 0.740741
114 TAT 0.488889 0.740741
115 NWQ 0.4875 0.736111
116 4AD 0.484211 0.753086
117 VMS 0.483871 0.648352
118 54H 0.483871 0.648352
119 52H 0.483871 0.641304
120 EEM 0.483516 0.772152
121 3AM 0.481481 0.776316
122 QQX 0.481481 0.691358
123 DLL 0.479167 0.7375
124 DAL AMP 0.478723 0.7375
125 53H 0.478723 0.641304
126 8LQ 0.478723 0.740741
127 5CA 0.478723 0.696629
128 8X1 0.478723 0.711111
129 TSB 0.478723 0.655556
130 ALF ADP 0.478261 0.710843
131 VO4 ADP 0.478261 0.75
132 SO8 0.477778 0.786667
133 2VA 0.477273 0.797297
134 YLB 0.476636 0.752941
135 YLP 0.47619 0.752941
136 XAH 0.475248 0.771084
137 3UK 0.474227 0.728395
138 QXG 0.474227 0.712644
139 K15 0.474227 0.78481
140 3AD 0.473684 0.855072
141 S8M 0.473684 0.802632
142 QXP 0.473684 0.72093
143 OOB 0.473684 0.7375
144 8QN 0.473684 0.7375
145 5SV 0.473684 0.714286
146 6YZ 0.473118 0.772152
147 KY8 0.469388 0.890411
148 KAA 0.469388 0.711111
149 B5V 0.469388 0.719512
150 K2K 0.469388 0.851351
151 LAD 0.469388 0.790123
152 R2V 0.469388 0.72093
153 LSS 0.46875 0.663043
154 DSZ 0.46875 0.677778
155 AMO 0.46875 0.7625
156 NSS 0.46875 0.677778
157 PAJ 0.46875 0.705882
158 HQG 0.468085 0.759494
159 NVA 2AD 0.466667 0.826667
160 A3P 0.465116 0.766234
161 NB8 0.464646 0.73494
162 SXZ 0.464646 0.772152
163 TXA 0.464646 0.719512
164 1ZZ 0.464646 0.689655
165 3OD 0.464646 0.728395
166 62X 0.463918 0.765432
167 00A 0.463918 0.702381
168 K2H 0.463918 0.776316
169 A22 0.463158 0.759494
170 YLC 0.462963 0.771084
171 KL2 0.4625 0.74026
172 VRT 0.461538 0.837838
173 ARG AMP 0.461538 0.85
174 KY5 0.46 0.863014
175 KB1 0.46 0.805195
176 MYR AMP 0.46 0.689655
177 AYB 0.459459 0.744186
178 OAD 0.459184 0.728395
179 9X8 0.459184 0.710843
180 GEK 0.458333 0.802632
181 25A 0.458333 0.769231
182 OZV 0.458333 0.746835
183 QQY 0.457831 0.7
184 ACK 0.457831 0.736842
185 KH3 0.457143 0.797468
186 7D5 0.45679 0.734177
187 9SN 0.455446 0.694118
188 P5A 0.454545 0.703297
189 WAQ 0.454545 0.743902
190 GSU 0.454545 0.696629
191 PR8 0.454545 0.780488
192 A3R 0.453608 0.7875
193 A1R 0.453608 0.7875
194 ADQ 0.453608 0.75
195 OVE 0.452381 0.7375
196 2AM 0.451219 0.766234
197 B5Y 0.45098 0.710843
198 YLA 0.45045 0.752941
199 PTJ 0.45 0.714286
200 ME8 0.45 0.729412
201 FYA 0.45 0.782051
202 BIS 0.45 0.743902
203 JNT 0.44898 0.772152
204 D3Y 0.447917 0.835616
205 B1U 0.446602 0.625
206 YSA 0.446602 0.677778
207 ADP BMA 0.444444 0.75
208 A6D 0.444444 0.719512
209 LEU LMS 0.444444 0.688889
210 KXW 0.443396 0.84
211 F2R 0.442478 0.839506
212 4UV 0.442308 0.710843
213 AMP DBH 0.442308 0.728395
214 NX8 0.44086 0.826667
215 SP1 0.440476 0.703704
216 RP1 0.440476 0.703704
217 CC5 0.44 0.84058
218 2A5 0.43956 0.772152
219 HZ2 0.439252 0.818182
220 8PZ 0.436893 0.677778
221 B5M 0.436893 0.710843
222 FA5 0.436893 0.7625
223 PPS 0.43617 0.678161
224 9K8 0.435644 0.621053
225 PAP 0.434783 0.75641
226 4UU 0.433962 0.710843
227 7MD 0.433962 0.771084
228 K2W 0.432692 0.828947
229 YLY 0.432203 0.744186
230 CMP 0.431818 0.75
231 A2P 0.431818 0.753247
232 2BA 0.431818 0.74026
233 25L 0.431373 0.759494
234 NAI 0.431193 0.702381
235 HY8 0.431193 0.818182
236 4YB 0.429907 0.681319
237 K38 0.427184 0.8
238 LAQ 0.425926 0.689655
239 3NZ 0.425743 0.802632
240 J4G 0.425743 0.797468
241 NWZ 0.423913 0.813333
242 ATP A A A 0.423077 0.75641
243 KMQ 0.423077 0.719512
244 ATP A 0.423077 0.75641
245 U4Y 0.422018 0.802632
246 LPA AMP 0.422018 0.689655
247 AFH 0.420561 0.72619
248 GA7 0.420561 0.7625
249 7D3 0.420455 0.716049
250 K3H 0.419048 0.769231
251 EU9 0.418182 0.72093
252 NAX 0.418182 0.738095
253 4UW 0.418182 0.686047
254 3D1 0.417722 0.819444
255 MTP 0.417722 0.727273
256 3L1 0.417722 0.819444
257 ARX 0.417391 0.918919
258 DQV 0.416667 0.7375
259 TAD 0.416667 0.705882
260 N37 0.414414 0.8
261 WSA 0.414414 0.685393
262 OMR 0.414414 0.681818
263 ALF ADP 3PG 0.414414 0.705882
264 COD 0.413793 0.727273
265 AHZ 0.412844 0.689655
266 26A 0.4125 0.76
267 2FA 0.4125 0.810811
268 6MD 0.4125 0.805556
269 G3A 0.411215 0.777778
270 7C5 0.411215 0.84
271 L3W 0.410714 0.719512
272 7MC 0.410714 0.752941
273 V3L 0.410526 0.769231
274 N0B 0.409836 0.752941
275 K3K 0.409524 0.776316
276 OZP 0.409091 0.815789
277 48N 0.409091 0.756098
278 AR6 AR6 0.407407 0.746835
279 G5P 0.407407 0.777778
280 5F1 0.407407 0.777778
281 6V0 0.405405 0.714286
282 DND 0.405405 0.719512
283 TXD 0.405405 0.722892
284 ATR 0.404255 0.74359
285 GGZ 0.40404 0.636364
286 GTA 0.40367 0.75
287 7D4 0.402174 0.716049
288 K3E 0.401869 0.789474
289 AF3 ADP 3PG 0.401786 0.705882
290 TXE 0.401786 0.722892
291 TYM 0.401786 0.7625
292 649 0.401786 0.666667
Similar Ligands (3D)
Ligand no: 1; Ligand: J7C; Similar ligands found: 62
No: Ligand Similarity coefficient
1 IMP 0.9360
2 IRP 0.9296
3 FMP 0.9250
4 Z8B 0.9225
5 5GP 0.9211
6 6MA 0.9183
7 U5P 0.9180
8 G 0.9161
9 6CG 0.9158
10 DGP 0.9085
11 IMU 0.9068
12 XMP 0.9050
13 71V 0.9047
14 EO7 0.9029
15 8OP 0.9018
16 AS 0.9016
17 TKW 0.9014
18 TMP 0.9008
19 DI 0.8987
20 6MZ 0.8984
21 U 0.8981
22 PFU 0.8969
23 IDP 0.8967
24 DG 0.8940
25 PSU 0.8934
26 8GM 0.8928
27 AMZ 0.8919
28 GDP 0.8916
29 5FU 0.8914
30 G7M 0.8907
31 FNU 0.8902
32 NIA 0.8901
33 DA 0.8895
34 C2R 0.8877
35 D5M 0.8868
36 6OG 0.8862
37 5IU 0.8861
38 NCN 0.8830
39 NMN 0.8828
40 JLN 0.8815
41 93A 0.8814
42 BMP 0.8794
43 CNU 0.8787
44 MCF 0.8773
45 NUP 0.8750
46 BMQ 0.8739
47 EU2 0.8734
48 QBT 0.8715
49 UP6 0.8713
50 DAT 0.8700
51 S5P 0.8693
52 1BJ 0.8687
53 GDP MG 0.8685
54 GNH 0.8682
55 U6M 0.8671
56 8OG 0.8649
57 4X2 0.8645
58 16B 0.8631
59 2WF 0.8601
60 5HU 0.8597
61 5CM 0.8565
62 DGI 0.8560
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5FWA; Ligand: J7C; Similar sites found with APoc: 28
This union binding pocket(no: 1) in the query (biounit: 5fwa.bio1) has 29 residues
No: Leader PDB Ligand Sequence Similarity
1 5DXA SFG 46.1318
2 5DXA SFG 46.1318
3 5DXA SFG 46.1318
4 5DXA SFG 46.1318
5 6ARJ BW4 47.4926
6 6ARJ SAH 47.4926
7 6ARJ BW4 47.4926
8 6ARJ BW4 47.4926
9 6ARJ BW4 47.4926
10 6ARJ SAH 47.4926
11 6ARJ SAH 47.4926
12 6ARJ SAH 47.4926
13 5DX0 SFG 47.4926
14 5DX8 SFG 47.4926
15 5DX0 SFG 47.4926
16 5DX8 SFG 47.4926
17 5DX0 SFG 47.4926
18 5DX1 SFG 47.4926
19 5DX1 SFG 47.4926
20 5DX0 SFG 47.4926
21 5DWQ SFG 47.4926
22 5DWQ SFG 47.4926
23 5DWQ SFG 47.4926
24 5DX1 SFG 47.4926
25 5DX8 SFG 47.4926
26 5DX8 SFG 47.4926
27 5DX1 SFG 47.4926
28 5DWQ SFG 47.4926
Pocket No.: 2; Query (leader) PDB : 5FWA; Ligand: J7C; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 5fwa.bio1) has 29 residues
No: Leader PDB Ligand Sequence Similarity
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