Receptor
PDB id Resolution Class Description Source Keywords
5FWD 2 Å EC: 2.1.1.125 CRYSTAL STRUCTURE OF MUS MUSCULUS PROTEIN ARGININE METHYLTRA WITH CP2 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:1448;
A:1453;
A:1449;
A:1452;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
submit data
62.068 C2 H6 O2 C(CO)...
GJV A:1446;
Valid;
none;
submit data
337.358 C13 H21 N8 O3 c1nc(...
CA A:1455;
A:1460;
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...
CL A:1454;
Invalid;
none;
submit data
35.453 Cl [Cl-]
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: GJV; Similar ligands found: 282
No: Ligand ECFP6 Tc MDL keys Tc
1 GJV 1 1
2 6RE 0.782609 0.985714
3 J7C 0.689189 0.971429
4 XYA 0.641791 0.819444
5 ADN 0.641791 0.819444
6 RAB 0.641791 0.819444
7 5N5 0.623188 0.84507
8 5CD 0.614286 0.805556
9 A4D 0.614286 0.819444
10 EP4 0.611111 0.776316
11 M2T 0.581081 0.75641
12 DTA 0.581081 0.763158
13 3DH 0.578947 0.773333
14 MTA 0.573333 0.773333
15 MHZ 0.566265 0.780488
16 A3N 0.5625 0.810811
17 KYB 0.56044 0.945205
18 KY2 0.555556 0.945205
19 V47 0.550562 0.783784
20 DSH 0.55 0.864865
21 LMS 0.544304 0.662921
22 AMP 0.544304 0.769231
23 A 0.544304 0.769231
24 ZAS 0.544304 0.837838
25 SRA 0.5375 0.731707
26 AMP MG 0.5375 0.779221
27 S4M 0.536585 0.8125
28 AOC 0.530864 0.773333
29 KYE 0.530612 0.92
30 MAO 0.53012 0.738095
31 ARG AMP 0.53 0.875
32 SA8 0.528736 0.794872
33 APC MG 0.528736 0.75
34 NWW 0.527027 0.736111
35 45A 0.52439 0.728395
36 ABM 0.52439 0.728395
37 A2D 0.52439 0.728395
38 5AS 0.52381 0.663043
39 5X8 0.523256 0.810811
40 SFG 0.523256 0.821918
41 SAH 0.522727 0.813333
42 5AD 0.521127 0.746479
43 SON 0.517647 0.743902
44 A3G 0.512195 0.849315
45 N5O 0.512195 0.835616
46 NEC 0.512195 0.77027
47 A12 0.511905 0.743902
48 BA3 0.511905 0.728395
49 AP2 0.511905 0.743902
50 AU1 0.511628 0.731707
51 CA0 0.511628 0.710843
52 ADX 0.511628 0.662921
53 0UM 0.510638 0.831169
54 AP5 0.505882 0.728395
55 B4P 0.505882 0.728395
56 ADP 0.505882 0.75
57 KG4 0.505747 0.710843
58 SAI 0.505618 0.802632
59 G5A 0.505618 0.7
60 A7D 0.5 0.824324
61 ADP MG 0.5 0.769231
62 K15 0.5 0.7875
63 A3S 0.5 0.835616
64 S7M 0.5 0.775
65 ADP BEF 0.5 0.769231
66 N5A 0.5 0.833333
67 AT4 0.5 0.722892
68 AN2 0.5 0.740741
69 EEM 0.494505 0.775
70 AAT 0.494505 0.842105
71 V2G 0.494505 0.759036
72 M33 0.494253 0.719512
73 Y3J 0.493333 0.726027
74 7D7 0.493151 0.743243
75 62X 0.489583 0.768293
76 8X1 0.489362 0.695652
77 A5A 0.48913 0.648352
78 H1Q 0.488636 0.759494
79 ACP 0.488636 0.753086
80 50T 0.488636 0.740741
81 A3T 0.488636 0.797297
82 HEJ 0.488636 0.75
83 ATP 0.488636 0.75
84 YLP 0.485714 0.755814
85 SSA 0.483871 0.681319
86 SAM 0.483516 0.775
87 ANP 0.483516 0.731707
88 GAP 0.483516 0.775
89 APR 0.483146 0.728395
90 APC 0.483146 0.743902
91 AR6 0.483146 0.728395
92 AQP 0.483146 0.75
93 PRX 0.483146 0.731707
94 5FA 0.483146 0.75
95 NWQ 0.481481 0.716216
96 KY8 0.479592 0.891892
97 KAA 0.479592 0.714286
98 LSS 0.479167 0.648936
99 VMS 0.478723 0.634409
100 54H 0.478723 0.634409
101 52H 0.478723 0.62766
102 8LE 0.478261 0.694118
103 5AL 0.478261 0.719512
104 ATP MG 0.477778 0.769231
105 RBY 0.477778 0.722892
106 AGS 0.477778 0.714286
107 AD9 0.477778 0.731707
108 A5D 0.477778 0.763158
109 ADP PO3 0.477778 0.769231
110 ADV 0.477778 0.722892
111 3AM 0.47561 0.75641
112 JB6 0.474747 0.72619
113 53H 0.473684 0.62766
114 TSB 0.473684 0.641304
115 QA7 0.473684 0.694118
116 5CA 0.473684 0.681319
117 ALF ADP 0.473118 0.714286
118 ANP MG 0.473118 0.740741
119 ATF 0.473118 0.722892
120 BEF ADP 0.472527 0.75
121 YLB 0.472222 0.755814
122 YLC 0.472222 0.77381
123 KB1 0.47 0.78481
124 KY5 0.47 0.864865
125 QXG 0.469388 0.696629
126 QXP 0.46875 0.704545
127 9ZD 0.46875 0.705882
128 9ZA 0.46875 0.705882
129 SMM 0.468085 0.746988
130 SRP 0.468085 0.765432
131 8LH 0.468085 0.722892
132 3AD 0.467532 0.830986
133 T99 0.467391 0.722892
134 TAT 0.467391 0.722892
135 ACQ 0.467391 0.753086
136 KH3 0.466667 0.8
137 KXW 0.466667 0.842105
138 K2K 0.464646 0.828947
139 LAD 0.464646 0.792683
140 R2V 0.464646 0.704545
141 P5A 0.464646 0.706522
142 F2R 0.464286 0.841463
143 DSZ 0.463918 0.663043
144 NSS 0.463918 0.681319
145 4AD 0.463918 0.756098
146 PAJ 0.463918 0.689655
147 HQG 0.463158 0.740741
148 HZ2 0.462264 0.820513
149 SXZ 0.46 0.753086
150 TXA 0.46 0.702381
151 YLA 0.459459 0.755814
152 DLL 0.459184 0.719512
153 AHX 0.459184 0.738095
154 NVA LMS 0.459184 0.677419
155 K2H 0.459184 0.75641
156 MAP 0.458333 0.714286
157 DAL AMP 0.458333 0.740741
158 8LQ 0.458333 0.722892
159 VO4 ADP 0.457447 0.753086
160 XAH 0.456311 0.77381
161 AYB 0.455357 0.747126
162 A6D 0.454545 0.722892
163 HY8 0.453704 0.820513
164 5SV 0.453608 0.717647
165 GEK 0.453608 0.805195
166 OOB 0.453608 0.719512
167 OZV 0.453608 0.728395
168 8QN 0.453608 0.719512
169 6YZ 0.452632 0.753086
170 IOT 0.45045 0.831325
171 WAQ 0.45 0.746988
172 B5V 0.45 0.702381
173 GSU 0.45 0.681319
174 AMO 0.44898 0.743902
175 A1R 0.44898 0.768293
176 ADQ 0.44898 0.731707
177 OVE 0.447059 0.719512
178 2AM 0.445783 0.746835
179 PTJ 0.445545 0.697674
180 1ZZ 0.445545 0.693182
181 BIS 0.445545 0.746988
182 NB8 0.445545 0.717647
183 00A 0.444444 0.686047
184 D3Y 0.443299 0.813333
185 A22 0.443299 0.740741
186 A3P 0.443182 0.746835
187 K2W 0.442308 0.807692
188 B1U 0.442308 0.628866
189 MYR AMP 0.441176 0.712644
190 VRT 0.44086 0.815789
191 QQX 0.440476 0.674699
192 3UK 0.44 0.710843
193 OAD 0.44 0.710843
194 ADP BMA 0.44 0.753086
195 9X8 0.44 0.694118
196 LEU LMS 0.44 0.692308
197 2VA 0.43956 0.776316
198 KL2 0.439024 0.721519
199 S8M 0.438776 0.782051
200 25A 0.438776 0.75
201 9SN 0.436893 0.678161
202 K38 0.436893 0.779221
203 NX8 0.43617 0.828947
204 PR8 0.435644 0.783133
205 ACK 0.435294 0.717949
206 A3R 0.434343 0.768293
207 CC5 0.434211 0.816901
208 7D5 0.433735 0.716049
209 B5Y 0.432692 0.694118
210 8PZ 0.432692 0.663043
211 B5M 0.432692 0.694118
212 3OD 0.431373 0.710843
213 FYA 0.431373 0.7625
214 9K8 0.431373 0.608247
215 ME8 0.431373 0.712644
216 OZP 0.431193 0.818182
217 JNT 0.43 0.753086
218 7MD 0.429907 0.77381
219 YLY 0.428571 0.747126
220 YSA 0.428571 0.663043
221 K3H 0.428571 0.75
222 EU9 0.427273 0.724138
223 TAD 0.425926 0.689655
224 SO8 0.425532 0.766234
225 2FA 0.425 0.789474
226 AMP DBH 0.424528 0.731707
227 WSA 0.423423 0.67033
228 LAQ 0.422018 0.693182
229 3NZ 0.421569 0.782051
230 J4G 0.421569 0.777778
231 7C5 0.420561 0.818182
232 F0P 0.419643 0.818182
233 NWZ 0.419355 0.815789
234 K3K 0.419048 0.75641
235 FA5 0.419048 0.743902
236 QQY 0.418605 0.682927
237 SP1 0.418605 0.686747
238 RP1 0.418605 0.686747
239 LPA AMP 0.418182 0.712644
240 U4Y 0.418182 0.782051
241 N0B 0.418033 0.755814
242 BS5 0.417391 0.717391
243 4UU 0.416667 0.694118
244 PPS 0.416667 0.662921
245 PAP 0.414894 0.7375
246 NVA 2AD 0.414894 0.828947
247 25L 0.413462 0.740741
248 4YB 0.412844 0.666667
249 MTP 0.4125 0.708861
250 3D1 0.4125 0.797297
251 3L1 0.4125 0.797297
252 4UV 0.411215 0.694118
253 K3E 0.411215 0.769231
254 2BA 0.411111 0.721519
255 CMP 0.411111 0.730769
256 A2P 0.411111 0.734177
257 649 0.410714 0.670213
258 N37 0.410714 0.779221
259 OMR 0.410714 0.685393
260 AHZ 0.409091 0.693182
261 G3A 0.407407 0.759036
262 6MD 0.407407 0.783784
263 26A 0.407407 0.74026
264 7MC 0.40708 0.755814
265 Q34 0.40708 0.756098
266 Q2M 0.40708 0.775
267 J1D 0.40678 0.701031
268 BT5 0.40678 0.727273
269 V3L 0.40625 0.75
270 ATP A 0.40566 0.759494
271 ATP A A A 0.40566 0.759494
272 KMQ 0.40566 0.702381
273 2A5 0.404255 0.753086
274 AR6 AR6 0.40367 0.75
275 G5P 0.40367 0.759036
276 AFH 0.40367 0.709302
277 5F1 0.402439 0.756757
278 4UW 0.401786 0.670455
279 NAI 0.401786 0.686047
280 6V0 0.401786 0.697674
281 7D3 0.4 0.698795
282 DQV 0.4 0.719512
Similar Ligands (3D)
Ligand no: 1; Ligand: GJV; Similar ligands found: 19
No: Ligand Similarity coefficient
1 IDP 0.9166
2 IMP 0.9137
3 GDP 0.9116
4 5GP 0.8990
5 FMP 0.8972
6 DAT 0.8936
7 GDP MG 0.8925
8 AS 0.8826
9 G 0.8826
10 8OP 0.8811
11 O02 0.8793
12 M7G 0.8789
13 Z8B 0.8775
14 CUU 0.8752
15 IMU 0.8695
16 XMP 0.8642
17 6CG 0.8628
18 IRP 0.8586
19 GPX 0.8525
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
APoc FAQ
Feedback