Receptor
PDB id Resolution Class Description Source Keywords
5FWD 2 Å EC: 2.1.1.125 CRYSTAL STRUCTURE OF MUS MUSCULUS PROTEIN ARGININE METHYLTRA 2 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 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 (7)
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 5FUB - SAH C14 H20 N6 O5 S c1nc(c2c(n....
7 5G02 - SFG C15 H23 N7 O5 c1nc(c2c(n....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: GJV; Similar ligands found: 222
No: Ligand ECFP6 Tc MDL keys Tc
1 GJV 1 1
2 6RE 0.782609 0.985714
3 J7C 0.689189 0.971429
4 ADN 0.641791 0.819444
5 XYA 0.641791 0.819444
6 RAB 0.641791 0.819444
7 5N5 0.623188 0.84507
8 A4D 0.614286 0.819444
9 5CD 0.614286 0.805556
10 EP4 0.611111 0.776316
11 DTA 0.581081 0.763158
12 M2T 0.581081 0.75641
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 DSH 0.55 0.864865
18 ZAS 0.544304 0.837838
19 AMP 0.544304 0.769231
20 A 0.544304 0.769231
21 SRA 0.5375 0.731707
22 S4M 0.536585 0.8125
23 AOC 0.530864 0.773333
24 AMP MG 0.530864 0.75
25 MAO 0.53012 0.738095
26 SA8 0.528736 0.794872
27 A2D 0.52439 0.728395
28 ABM 0.52439 0.728395
29 5AS 0.52381 0.663043
30 5X8 0.523256 0.810811
31 SFG 0.523256 0.821918
32 SAH 0.522727 0.813333
33 5AD 0.521127 0.746479
34 SON 0.517647 0.743902
35 A3G 0.512195 0.849315
36 NEC 0.512195 0.77027
37 AP2 0.511905 0.743902
38 A12 0.511905 0.743902
39 BA3 0.511905 0.728395
40 AU1 0.511628 0.731707
41 ADX 0.511628 0.662921
42 CA0 0.511628 0.710843
43 0UM 0.510638 0.831169
44 ADP 0.505882 0.75
45 AP5 0.505882 0.728395
46 B4P 0.505882 0.728395
47 G5A 0.505618 0.7
48 SAI 0.505618 0.802632
49 A7D 0.5 0.824324
50 A3S 0.5 0.835616
51 S7M 0.5 0.775
52 AN2 0.5 0.740741
53 K15 0.5 0.7875
54 AAT 0.494505 0.842105
55 EEM 0.494505 0.775
56 M33 0.494253 0.719512
57 ADP MG 0.494253 0.740741
58 Y3J 0.493333 0.726027
59 7D7 0.493151 0.743243
60 62X 0.489583 0.768293
61 A5A 0.48913 0.648352
62 ADP BEF 0.488636 0.722892
63 ACP 0.488636 0.753086
64 BEF ADP 0.488636 0.722892
65 ATP 0.488636 0.75
66 A3T 0.488636 0.797297
67 50T 0.488636 0.740741
68 YLP 0.485714 0.755814
69 SSA 0.483871 0.681319
70 ANP 0.483516 0.731707
71 SAM 0.483516 0.775
72 GAP 0.483516 0.775
73 5FA 0.483146 0.75
74 APR 0.483146 0.728395
75 PRX 0.483146 0.731707
76 AR6 0.483146 0.728395
77 AQP 0.483146 0.75
78 APC 0.483146 0.743902
79 KAA 0.479592 0.714286
80 LSS 0.479167 0.648936
81 52H 0.478723 0.62766
82 VMS 0.478723 0.634409
83 54H 0.478723 0.634409
84 5AL 0.478261 0.719512
85 AD9 0.477778 0.731707
86 SAP 0.477778 0.714286
87 ADP PO3 0.477778 0.769231
88 ADV 0.477778 0.722892
89 AGS 0.477778 0.714286
90 RBY 0.477778 0.722892
91 A5D 0.477778 0.763158
92 ARG AMP 0.47619 0.875
93 3AM 0.47561 0.75641
94 JB6 0.474747 0.72619
95 NVA LMS 0.474227 0.666667
96 TSB 0.473684 0.641304
97 53H 0.473684 0.62766
98 5CA 0.473684 0.681319
99 ATF 0.473118 0.722892
100 ALF ADP 0.473118 0.714286
101 ADP ALF 0.473118 0.714286
102 ATP MG 0.472527 0.740741
103 YLB 0.472222 0.755814
104 YLC 0.472222 0.77381
105 KB1 0.47 0.78481
106 LEU LMS 0.469388 0.648936
107 ANP MG 0.468085 0.714286
108 SRP 0.468085 0.765432
109 SMM 0.468085 0.746988
110 3AD 0.467532 0.830986
111 ACQ 0.467391 0.753086
112 TAT 0.467391 0.722892
113 KH3 0.466667 0.8
114 P5A 0.464646 0.706522
115 LAD 0.464646 0.792683
116 4AD 0.463918 0.756098
117 PAJ 0.463918 0.689655
118 DSZ 0.463918 0.663043
119 NSS 0.463918 0.681319
120 TXA 0.46 0.702381
121 SXZ 0.46 0.753086
122 YLA 0.459459 0.755814
123 AHX 0.459184 0.738095
124 DLL 0.459184 0.719512
125 DAL AMP 0.458333 0.740741
126 MAP 0.458333 0.714286
127 XAH 0.456311 0.77381
128 AYB 0.455357 0.747126
129 A6D 0.454545 0.722892
130 GEK 0.453608 0.805195
131 OOB 0.453608 0.719512
132 8QN 0.453608 0.719512
133 5SV 0.453608 0.717647
134 ADP VO4 0.452632 0.740741
135 VO4 ADP 0.452632 0.740741
136 IOT 0.45045 0.831325
137 WAQ 0.45 0.746988
138 GSU 0.45 0.681319
139 AMO 0.44898 0.743902
140 ADQ 0.44898 0.731707
141 A1R 0.44898 0.768293
142 OVE 0.447059 0.719512
143 2AM 0.445783 0.746835
144 1ZZ 0.445545 0.693182
145 BIS 0.445545 0.746988
146 NB8 0.445545 0.717647
147 PTJ 0.445545 0.697674
148 00A 0.444444 0.686047
149 D3Y 0.443299 0.813333
150 A22 0.443299 0.740741
151 A3P 0.443182 0.746835
152 MYR AMP 0.441176 0.712644
153 VRT 0.44086 0.815789
154 QQX 0.440476 0.674699
155 3UK 0.44 0.710843
156 ADP BMA 0.44 0.753086
157 OAD 0.44 0.710843
158 2VA 0.43956 0.776316
159 25A 0.438776 0.75
160 S8M 0.438776 0.782051
161 9SN 0.436893 0.678161
162 PR8 0.435644 0.783133
163 ACK 0.435294 0.717949
164 CC5 0.434211 0.816901
165 7D5 0.433735 0.716049
166 ME8 0.431373 0.712644
167 3OD 0.431373 0.710843
168 FYA 0.431373 0.7625
169 7MD 0.429907 0.77381
170 YSA 0.428571 0.663043
171 YLY 0.428571 0.747126
172 TAD 0.425926 0.689655
173 SO8 0.425532 0.766234
174 2FA 0.425 0.789474
175 AMP DBH 0.424528 0.731707
176 WSA 0.423423 0.67033
177 LAQ 0.422018 0.693182
178 A A 0.421569 0.772152
179 3NZ 0.421569 0.782051
180 7C5 0.420561 0.818182
181 YAP 0.419048 0.73494
182 FA5 0.419048 0.743902
183 QQY 0.418605 0.682927
184 SP1 0.418605 0.686747
185 RP1 0.418605 0.686747
186 LPA AMP 0.418182 0.712644
187 N0B 0.418033 0.755814
188 BS5 0.417391 0.717391
189 4UU 0.416667 0.694118
190 PPS 0.416667 0.662921
191 TYR AMP 0.415094 0.743902
192 PAP 0.414894 0.7375
193 25L 0.413462 0.740741
194 4YB 0.412844 0.666667
195 3D1 0.4125 0.797297
196 3L1 0.4125 0.797297
197 MTP 0.4125 0.708861
198 4UV 0.411215 0.694118
199 2BA 0.411111 0.721519
200 A2P 0.411111 0.734177
201 CMP 0.411111 0.730769
202 649 0.410714 0.670213
203 OMR 0.410714 0.685393
204 AHZ 0.409091 0.693182
205 6MD 0.407407 0.783784
206 G3A 0.407407 0.759036
207 26A 0.407407 0.74026
208 7MC 0.40708 0.755814
209 BT5 0.40678 0.727273
210 J1D 0.40678 0.701031
211 V3L 0.40625 0.75
212 ATP A A A 0.40566 0.759494
213 2A5 0.404255 0.753086
214 AFH 0.40367 0.709302
215 AR6 AR6 0.40367 0.75
216 G5P 0.40367 0.759036
217 5F1 0.402439 0.756757
218 NAI 0.401786 0.686047
219 4UW 0.401786 0.670455
220 6V0 0.401786 0.697674
221 7D3 0.4 0.698795
222 NVA 2AD 0.4 0.789474
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5FWA; Ligand: J7C; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 5fwa.bio1) has 29 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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