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 9 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 9 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 (13)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 8 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 ic50 = 0.3 uM 5NR C14 H22 N2 c1ccc(cc1)....
7 4RYL ic50 = 31 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 6IZQ ic50 = 3.19 uM XJ2 C14 H22 N2 O CNC[C@H](C....
11 2Y1W - SFG C15 H23 N7 O5 c1nc(c2c(n....
12 5DXJ - SFG C15 H23 N7 O5 c1nc(c2c(n....
13 3B3F - SAH C14 H20 N6 O5 S c1nc(c2c(n....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: J7C; Similar ligands found: 266
No: Ligand ECFP6 Tc MDL keys Tc
1 J7C 1 1
2 6RE 0.820895 0.985507
3 GJV 0.689189 0.971429
4 RAB 0.651515 0.842857
5 XYA 0.651515 0.842857
6 ADN 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 DTA 0.611111 0.783784
12 3DH 0.608108 0.794521
13 MTA 0.60274 0.794521
14 M2T 0.589041 0.753247
15 AMP 0.571429 0.789474
16 A 0.571429 0.789474
17 A3N 0.56962 0.833333
18 SRA 0.564103 0.75
19 DSH 0.556962 0.863014
20 MHZ 0.554217 0.777778
21 AU1 0.554217 0.75
22 ZAS 0.551282 0.835616
23 LMS 0.551282 0.678161
24 ABM 0.55 0.746835
25 A2D 0.55 0.746835
26 45A 0.55 0.746835
27 AOC 0.5375 0.794521
28 N5O 0.5375 0.859155
29 A3G 0.5375 0.873239
30 A12 0.536585 0.7625
31 BA3 0.536585 0.746835
32 AP2 0.536585 0.7625
33 MAO 0.536585 0.756098
34 ADX 0.535714 0.678161
35 CA0 0.535714 0.728395
36 ADP 0.53012 0.769231
37 5AS 0.53012 0.677778
38 B4P 0.53012 0.746835
39 AP5 0.53012 0.746835
40 KG4 0.529412 0.728395
41 5X8 0.529412 0.833333
42 SFG 0.529412 0.84507
43 5AD 0.528571 0.768116
44 S4M 0.52439 0.7875
45 SON 0.52381 0.7625
46 AN2 0.52381 0.759494
47 AT4 0.52381 0.740741
48 ADP MG 0.52381 0.766234
49 A7D 0.52381 0.847222
50 PRX 0.523256 0.75
51 ANP 0.522727 0.75
52 NEC 0.518519 0.791667
53 M33 0.517647 0.7375
54 SA8 0.517241 0.815789
55 8LE 0.516854 0.710843
56 0UM 0.516129 0.828947
57 ATP 0.511628 0.769231
58 ACP 0.511628 0.772152
59 50T 0.511628 0.759494
60 H1Q 0.511628 0.75641
61 HEJ 0.511628 0.769231
62 A3T 0.511628 0.819444
63 G5A 0.511364 0.715909
64 SAH 0.511364 0.835616
65 IOT 0.509434 0.829268
66 N5A 0.506024 0.857143
67 A3S 0.505882 0.859155
68 AR6 0.505747 0.746835
69 5FA 0.505747 0.769231
70 APR 0.505747 0.746835
71 APC 0.505747 0.7625
72 AQP 0.505747 0.769231
73 GAP 0.505618 0.772152
74 SAP 0.5 0.731707
75 RBY 0.5 0.740741
76 Y3J 0.5 0.746479
77 ADV 0.5 0.740741
78 ADP PO3 0.5 0.766234
79 AGS 0.5 0.731707
80 A5D 0.5 0.783784
81 APC MG 0.5 0.746835
82 AAT 0.5 0.84
83 7D7 0.5 0.763889
84 ATP MG 0.5 0.766234
85 5AL 0.5 0.7375
86 AD9 0.5 0.75
87 JB6 0.494845 0.743902
88 AHX 0.494737 0.756098
89 NVA LMS 0.494737 0.673913
90 MAP 0.494624 0.731707
91 ATF 0.494505 0.740741
92 A5A 0.494505 0.662921
93 SAI 0.494382 0.824324
94 9ZA 0.489362 0.722892
95 9ZD 0.489362 0.722892
96 SMM 0.48913 0.743902
97 S7M 0.48913 0.772152
98 8LH 0.48913 0.740741
99 SSA 0.48913 0.696629
100 SRP 0.48913 0.78481
101 SAM 0.488889 0.772152
102 TAT 0.488889 0.740741
103 ACQ 0.488889 0.772152
104 T99 0.488889 0.740741
105 4AD 0.484211 0.753086
106 52H 0.483871 0.641304
107 54H 0.483871 0.648352
108 VMS 0.483871 0.648352
109 EEM 0.483516 0.772152
110 3AM 0.481481 0.776316
111 QQX 0.481481 0.691358
112 DLL 0.479167 0.7375
113 8X1 0.478723 0.711111
114 DAL AMP 0.478723 0.7375
115 TSB 0.478723 0.655556
116 53H 0.478723 0.641304
117 8LQ 0.478723 0.740741
118 5CA 0.478723 0.696629
119 ALF ADP 0.478261 0.710843
120 ADP ALF 0.478261 0.710843
121 SO8 0.477778 0.786667
122 2VA 0.477273 0.797297
123 YLB 0.476636 0.752941
124 YLP 0.47619 0.752941
125 XAH 0.475248 0.771084
126 K15 0.474227 0.78481
127 3UK 0.474227 0.728395
128 5SV 0.473684 0.714286
129 OOB 0.473684 0.7375
130 8QN 0.473684 0.7375
131 3AD 0.473684 0.855072
132 S8M 0.473684 0.802632
133 VO4 ADP 0.473118 0.7375
134 ADP VO4 0.473118 0.7375
135 6YZ 0.473118 0.772152
136 LAD 0.469388 0.790123
137 KAA 0.469388 0.711111
138 B5V 0.469388 0.719512
139 DSZ 0.46875 0.677778
140 AMO 0.46875 0.7625
141 PAJ 0.46875 0.705882
142 LSS 0.46875 0.663043
143 NSS 0.46875 0.677778
144 HQG 0.468085 0.759494
145 NVA 2AD 0.466667 0.826667
146 A3P 0.465116 0.766234
147 TXA 0.464646 0.719512
148 NB8 0.464646 0.73494
149 SXZ 0.464646 0.772152
150 1ZZ 0.464646 0.689655
151 3OD 0.464646 0.728395
152 62X 0.463918 0.765432
153 00A 0.463918 0.702381
154 A22 0.463158 0.759494
155 YLC 0.462963 0.771084
156 ARG AMP 0.461538 0.85
157 VRT 0.461538 0.837838
158 KB1 0.46 0.805195
159 MYR AMP 0.46 0.689655
160 AYB 0.459459 0.744186
161 9X8 0.459184 0.710843
162 OAD 0.459184 0.728395
163 LEU LMS 0.459184 0.655914
164 GEK 0.458333 0.802632
165 25A 0.458333 0.769231
166 OZV 0.458333 0.746835
167 QQY 0.457831 0.7
168 ACK 0.457831 0.736842
169 KH3 0.457143 0.797468
170 7D5 0.45679 0.734177
171 9SN 0.455446 0.694118
172 GSU 0.454545 0.696629
173 PR8 0.454545 0.780488
174 P5A 0.454545 0.703297
175 WAQ 0.454545 0.743902
176 A3R 0.453608 0.7875
177 A1R 0.453608 0.7875
178 ADQ 0.453608 0.75
179 OVE 0.452381 0.7375
180 2AM 0.451219 0.766234
181 B5Y 0.45098 0.710843
182 YLA 0.45045 0.752941
183 FYA 0.45 0.782051
184 ME8 0.45 0.729412
185 BIS 0.45 0.743902
186 PTJ 0.45 0.714286
187 D3Y 0.447917 0.835616
188 B1U 0.446602 0.625
189 YSA 0.446602 0.677778
190 A6D 0.444444 0.719512
191 ADP BMA 0.444444 0.75
192 F2R 0.442478 0.839506
193 AMP DBH 0.442308 0.728395
194 4UV 0.442308 0.710843
195 RP1 0.440476 0.703704
196 SP1 0.440476 0.703704
197 A A 0.44 0.769231
198 CC5 0.44 0.84058
199 2A5 0.43956 0.772152
200 HZ2 0.439252 0.818182
201 8PZ 0.436893 0.677778
202 B5M 0.436893 0.710843
203 FA5 0.436893 0.7625
204 YAP 0.436893 0.753086
205 PPS 0.43617 0.678161
206 9K8 0.435644 0.621053
207 PAP 0.434783 0.75641
208 7MD 0.433962 0.771084
209 4UU 0.433962 0.710843
210 YLY 0.432203 0.744186
211 CMP 0.431818 0.75
212 2BA 0.431818 0.74026
213 A2P 0.431818 0.753247
214 25L 0.431373 0.759494
215 HY8 0.431193 0.818182
216 NAI 0.431193 0.702381
217 4YB 0.429907 0.681319
218 TYR AMP 0.428571 0.753086
219 LAQ 0.425926 0.689655
220 J4G 0.425743 0.797468
221 3NZ 0.425743 0.802632
222 ATP A A A 0.423077 0.75641
223 ATP A 0.423077 0.75641
224 LPA AMP 0.422018 0.689655
225 AFH 0.420561 0.72619
226 GA7 0.420561 0.7625
227 7D3 0.420455 0.716049
228 NAX 0.418182 0.738095
229 4UW 0.418182 0.686047
230 MTP 0.417722 0.727273
231 3D1 0.417722 0.819444
232 3L1 0.417722 0.819444
233 ARX 0.417391 0.918919
234 TAD 0.416667 0.705882
235 DQV 0.416667 0.7375
236 WSA 0.414414 0.685393
237 OMR 0.414414 0.681818
238 N37 0.414414 0.8
239 COD 0.413793 0.727273
240 AHZ 0.412844 0.689655
241 2FA 0.4125 0.810811
242 6MD 0.4125 0.805556
243 26A 0.4125 0.76
244 7C5 0.411215 0.84
245 G3A 0.411215 0.777778
246 7MC 0.410714 0.752941
247 V3L 0.410526 0.769231
248 N0B 0.409836 0.752941
249 48N 0.409091 0.756098
250 OZP 0.409091 0.815789
251 G5P 0.407407 0.777778
252 5F1 0.407407 0.777778
253 AR6 AR6 0.407407 0.746835
254 TXD 0.405405 0.722892
255 NXX 0.405405 0.719512
256 DND 0.405405 0.719512
257 6V0 0.405405 0.714286
258 ATR 0.404255 0.74359
259 GGZ 0.40404 0.636364
260 GTA 0.40367 0.75
261 7D4 0.402174 0.716049
262 A A A 0.401961 0.759494
263 649 0.401786 0.666667
264 TXE 0.401786 0.722892
265 AF3 ADP 3PG 0.401786 0.705882
266 TYM 0.401786 0.7625
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: 4
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
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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