Receptor
PDB id Resolution Class Description Source Keywords
1z3c 2.2 Å EC: 2.1.1.56 ENCEPHALITOZOOAN CUNICULI MRNA CAP (GUANINE-N7) METHYLTRANSFERASEIN COMPLEXED WITH AZOADOMET ENCEPHALITOZOON CUNICULI METHYLTRANSFERASE RNA CAP M7G MESSENGER RNA CAP AZOADOMET
Ref.: ENCEPHALITOZOON CUNICULI MRNA CAP (GUANINE N-7) METHYLTRANSFERASE: METHYL ACCEPTOR SPECIFICITY, INHIBITION BY S-ADENOSYLMETHIONINE ANALOGS, AND STRUCTURE-GUIDED MUTATIONAL ANALYSIS. J.BIOL.CHEM. V. 280 20404 2005
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
SA8 A:299;
 Valid;
 none;
 ic50 = 100 uM
381.387 C15 H23 N7 O5 C[N@@...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1Z3C 2.2 Å EC: 2.1.1.56 ENCEPHALITOZOOAN CUNICULI MRNA CAP (GUANINE-N7) METHYLTRANSFERASEIN COMPLEXED WITH AZOADOMET ENCEPHALITOZOON CUNICULI METHYLTRANSFERASE RNA CAP M7G MESSENGER RNA CAP AZOADOMET
Ref.: ENCEPHALITOZOON CUNICULI MRNA CAP (GUANINE N-7) METHYLTRANSFERASE: METHYL ACCEPTOR SPECIFICITY, INHIBITION BY S-ADENOSYLMETHIONINE ANALOGS, AND STRUCTURE-GUIDED MUTATIONAL ANALYSIS. J.BIOL.CHEM. V. 280 20404 2005
Members (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 6 families.
1 1RI3 - SAH C14 H20 N6 O5 S c1nc(c2c(n....
2 1Z3C ic50 = 100 uM SA8 C15 H23 N7 O5 C[N@@](CC[....
3 1RI4 - SAM C15 H22 N6 O5 S C[S@@+](CC....
4 1RI1 - SAH C14 H20 N6 O5 S c1nc(c2c(n....
70% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 1RI3 - SAH C14 H20 N6 O5 S c1nc(c2c(n....
2 1Z3C ic50 = 100 uM SA8 C15 H23 N7 O5 C[N@@](CC[....
3 1RI4 - SAM C15 H22 N6 O5 S C[S@@+](CC....
4 1RI1 - 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 5 families.
1 1RI3 - SAH C14 H20 N6 O5 S c1nc(c2c(n....
2 1Z3C ic50 = 100 uM SA8 C15 H23 N7 O5 C[N@@](CC[....
3 1RI4 - SAM C15 H22 N6 O5 S C[S@@+](CC....
4 1RI1 - SAH C14 H20 N6 O5 S c1nc(c2c(n....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: SA8; Similar ligands found: 279
No: Ligand ECFP6 Tc MDL keys Tc
1 SA8 1 1
2 62X 0.704545 0.933333
3 MAO 0.696203 0.871795
4 K15 0.677778 0.932432
5 MHZ 0.670732 0.871795
6 EP4 0.662162 0.875
7 SFG 0.642857 0.9
8 KB1 0.638298 0.88
9 EEM 0.625 0.945205
10 SAH 0.62069 0.915493
11 SAI 0.62069 0.902778
12 KYE 0.618557 0.846154
13 S7M 0.611111 0.893333
14 KH3 0.61 0.92
15 5X8 0.604651 0.887324
16 KXW 0.594059 0.891892
17 HZ2 0.588235 0.868421
18 0UM 0.585106 0.905405
19 OZP 0.582524 0.891892
20 ADN 0.581081 0.794521
21 XYA 0.581081 0.794521
22 RAB 0.581081 0.794521
23 5CD 0.578947 0.805556
24 HY8 0.576923 0.868421
25 Q2M 0.566038 0.868421
26 Q34 0.566038 0.846154
27 5N5 0.565789 0.819444
28 SAM 0.56044 0.945205
29 A4D 0.558442 0.794521
30 F0P 0.551402 0.891892
31 Q2V 0.550459 0.88
32 DTA 0.55 0.786667
33 M2T 0.55 0.826667
34 6RE 0.547619 0.805195
35 MTA 0.54321 0.873239
36 SMM 0.542553 0.907895
37 Q2P 0.535714 0.846154
38 A5A 0.531915 0.666667
39 K2H 0.530612 0.851351
40 3DH 0.53012 0.847222
41 AMP MG 0.529412 0.734177
42 GJV 0.528736 0.794872
43 SSA 0.526316 0.663043
44 K3H 0.524272 0.818182
45 CA0 0.522222 0.731707
46 5AL 0.521277 0.7625
47 54H 0.520833 0.652174
48 VMS 0.520833 0.652174
49 DSZ 0.520408 0.681319
50 LSS 0.520408 0.684783
51 GSU 0.52 0.7
52 KAA 0.52 0.695652
53 NWW 0.518987 0.760563
54 A 0.517647 0.725
55 LMS 0.517647 0.644444
56 AMP 0.517647 0.725
57 J7C 0.517241 0.815789
58 ABM 0.517241 0.772152
59 45A 0.517241 0.772152
60 KG4 0.516484 0.731707
61 5CA 0.515464 0.663043
62 TSB 0.515464 0.659341
63 53H 0.515464 0.645161
64 SXZ 0.514852 0.893333
65 S4M 0.511364 0.883117
66 SON 0.511111 0.765432
67 SRP 0.510417 0.765432
68 52H 0.505155 0.645161
69 AMO 0.50505 0.765432
70 LAD 0.504951 0.792683
71 NVA LMS 0.5 0.695652
72 ZAS 0.5 0.789474
73 A2D 0.5 0.707317
74 G5A 0.5 0.681319
75 ME8 0.5 0.839506
76 AHX 0.5 0.717647
77 5AS 0.5 0.645161
78 KY2 0.5 0.820513
79 N37 0.5 0.851351
80 XAH 0.495238 0.752941
81 GEK 0.494949 0.878378
82 8QN 0.494949 0.7625
83 V47 0.494845 0.833333
84 8LH 0.494845 0.765432
85 0XU 0.494624 0.847222
86 AN2 0.494505 0.698795
87 A3S 0.494505 0.835616
88 A7D 0.494505 0.849315
89 ADP MG 0.494505 0.725
90 ADP BEF 0.494505 0.725
91 SRA 0.494253 0.690476
92 5AD 0.493506 0.771429
93 EU9 0.490909 0.764706
94 KYB 0.49 0.820513
95 V2G 0.489583 0.738095
96 8LE 0.489583 0.73494
97 ADX 0.48913 0.644444
98 M33 0.48913 0.740741
99 BA3 0.488889 0.707317
100 AP2 0.488889 0.722892
101 A12 0.488889 0.722892
102 AOC 0.488636 0.797297
103 NEC 0.488636 0.794521
104 DSH 0.488636 0.864865
105 Y3J 0.4875 0.726027
106 TXA 0.485437 0.743902
107 8LQ 0.484848 0.7875
108 DAL AMP 0.484848 0.7625
109 QA7 0.484848 0.756098
110 VRT 0.484211 0.864865
111 50T 0.483871 0.698795
112 A3T 0.483871 0.821918
113 AP5 0.483516 0.707317
114 B4P 0.483516 0.707317
115 ADP 0.483516 0.707317
116 A3N 0.483146 0.810811
117 YLP 0.481818 0.776471
118 KY5 0.480769 0.864865
119 9ZD 0.48 0.746988
120 9ZA 0.48 0.746988
121 GAP 0.479167 0.753086
122 PRX 0.478723 0.753086
123 AT4 0.478261 0.682353
124 NWQ 0.476744 0.788732
125 KY8 0.475728 0.842105
126 PAJ 0.475248 0.729412
127 NSS 0.475248 0.663043
128 F2R 0.474138 0.735632
129 ADP PO3 0.473684 0.725
130 ATP MG 0.473684 0.725
131 AU1 0.473118 0.690476
132 A3G 0.47191 0.849315
133 FA5 0.471698 0.765432
134 3AM 0.471264 0.691358
135 NB8 0.471154 0.738095
136 PTJ 0.471154 0.738095
137 00A 0.470588 0.705882
138 YLB 0.469027 0.797619
139 YLC 0.469027 0.795181
140 U4Y 0.468468 0.878378
141 7D7 0.468354 0.743243
142 ACP 0.468085 0.710843
143 ATP 0.468085 0.707317
144 HEJ 0.468085 0.707317
145 YSA 0.46729 0.663043
146 LEU LMS 0.466019 0.711111
147 OOB 0.465347 0.740741
148 QXP 0.465347 0.666667
149 ACQ 0.463918 0.710843
150 AQP 0.463158 0.707317
151 AR6 0.463158 0.728395
152 APR 0.463158 0.728395
153 5FA 0.463158 0.707317
154 APC 0.463158 0.722892
155 WAQ 0.461538 0.768293
156 4AD 0.460784 0.756098
157 AAT 0.459184 0.818182
158 APC MG 0.458333 0.728395
159 AD9 0.458333 0.690476
160 AGS 0.458333 0.674419
161 RBY 0.458333 0.743902
162 ADV 0.458333 0.743902
163 A5D 0.458333 0.786667
164 8PZ 0.457944 0.663043
165 9K8 0.457143 0.642105
166 N5O 0.455556 0.835616
167 8X1 0.455446 0.677419
168 7MD 0.454545 0.752941
169 BEF ADP 0.453608 0.707317
170 C8M 0.452632 0.958333
171 H1Q 0.452632 0.716049
172 2VA 0.452632 0.8
173 QXG 0.451923 0.659341
174 OAD 0.451923 0.753086
175 3UK 0.451923 0.731707
176 S8M 0.45098 0.828947
177 6YZ 0.45 0.710843
178 TAT 0.44898 0.682353
179 ANP 0.44898 0.690476
180 T99 0.44898 0.682353
181 9SN 0.448598 0.697674
182 B5V 0.447619 0.722892
183 J4G 0.447619 0.777778
184 R2V 0.447619 0.666667
185 N5A 0.445652 0.833333
186 HQG 0.445545 0.719512
187 TT8 0.445545 0.943662
188 B5Y 0.444444 0.73494
189 B5M 0.444444 0.73494
190 1ZZ 0.443396 0.77381
191 3OD 0.443396 0.753086
192 NVA 2AD 0.443299 0.853333
193 2AM 0.443182 0.682927
194 DLL 0.442308 0.740741
195 ARG AMP 0.441441 0.744186
196 A22 0.441176 0.698795
197 D3Y 0.441176 0.813333
198 A3P 0.44086 0.703704
199 AYB 0.440678 0.788235
200 VO4 ADP 0.44 0.690476
201 ANP MG 0.44 0.698795
202 ATF 0.44 0.682353
203 ALF ADP 0.44 0.674419
204 MYR AMP 0.439252 0.77381
205 SO8 0.438776 0.813333
206 9X8 0.438095 0.714286
207 5SV 0.436893 0.759036
208 WSA 0.434783 0.67033
209 TYM 0.434783 0.765432
210 3NZ 0.433962 0.828947
211 P5A 0.433962 0.688172
212 PR8 0.433962 0.783133
213 A1R 0.432692 0.746988
214 7C5 0.432432 0.75
215 YLA 0.432203 0.755814
216 7D5 0.431818 0.674699
217 O8M 0.431579 0.916667
218 FYA 0.429907 0.740741
219 JB6 0.429907 0.705882
220 48N 0.429825 0.738095
221 JNT 0.428571 0.710843
222 MAP 0.427184 0.674419
223 80F 0.42623 0.696629
224 4YB 0.424779 0.684783
225 A6D 0.424528 0.702381
226 IOT 0.423729 0.747126
227 26A 0.423529 0.786667
228 25A 0.423077 0.707317
229 OZV 0.423077 0.707317
230 K2K 0.420561 0.853333
231 ADQ 0.419048 0.710843
232 A3R 0.419048 0.746988
233 7MC 0.418803 0.755814
234 8Q2 0.418803 0.642105
235 BIS 0.416667 0.686047
236 YLY 0.416 0.809524
237 PPS 0.415842 0.626374
238 PAP 0.414141 0.695122
239 OVE 0.413043 0.658824
240 M8M 0.412371 0.85
241 MTP 0.411765 0.730769
242 3AD 0.411765 0.805556
243 ADP BMA 0.411215 0.710843
244 4UV 0.410714 0.714286
245 A2P 0.410526 0.691358
246 OMR 0.410256 0.764706
247 ALF ADP 3PG 0.410256 0.709302
248 K38 0.409091 0.779221
249 AHZ 0.408696 0.732558
250 G3A 0.40708 0.678161
251 L3W 0.40678 0.702381
252 A8M 0.40625 0.894737
253 NX8 0.405941 0.853333
254 K3K 0.405405 0.75641
255 ATP A A A 0.405405 0.716049
256 KMQ 0.405405 0.743902
257 ATP A 0.405405 0.716049
258 KOY 0.405172 0.802632
259 KL2 0.404494 0.658537
260 NWZ 0.40404 0.84
261 4UU 0.403509 0.714286
262 AR6 AR6 0.403509 0.728395
263 GA7 0.403509 0.743902
264 G5P 0.403509 0.678161
265 SP1 0.402174 0.666667
266 ACK 0.402174 0.675
267 RP1 0.402174 0.666667
268 QQY 0.402174 0.642857
269 K2W 0.401786 0.831169
270 NAI 0.401709 0.686047
271 TXD 0.401709 0.72619
272 DND 0.401709 0.722892
273 NAX 0.401709 0.72093
274 4UW 0.401709 0.729412
275 25L 0.4 0.698795
276 DQV 0.4 0.719512
277 7D3 0.4 0.658824
278 TAD 0.4 0.709302
279 GTA 0.4 0.693182
Similar Ligands (3D)
Ligand no: 1; Ligand: SA8; Similar ligands found: 0
No: Ligand Similarity coefficient
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1Z3C; Ligand: SA8; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 1z3c.bio1) has 31 residues
No: Leader PDB Ligand Sequence Similarity
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