Receptor
PDB id Resolution Class Description Source Keywords
3HXG 2.1 Å NON-ENZYME: TRANSCRIPT_TRANSLATE CRYSTAL STRUCTURE OF SCHISTSOME EIF4E COMPLEXED WITH M7GPPPA AND 4E-BP SCHISTOSOMA MANSONI PROTEIN-MRNA CAP COMPLEX ACETYLATION PHOSPHOPROTEIN PROTEIN SYNTHESIS INHIBITOR TRANSLATION REGULATION
Ref.: STRUCTURAL INSIGHTS INTO PARASITE EIF4E BINDING SPECIFICITY FOR M7G AND M2,2,7G MRNA CAP. J.BIOL.CHEM. V. 284 31336 2009
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
GTA A:1;
Valid;
none;
Kd = 0.27 uM
787.441 C21 H30 N10 O17 P3 C[n+]...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3HXG 2.1 Å NON-ENZYME: TRANSCRIPT_TRANSLATE CRYSTAL STRUCTURE OF SCHISTSOME EIF4E COMPLEXED WITH M7GPPPA AND 4E-BP SCHISTOSOMA MANSONI PROTEIN-MRNA CAP COMPLEX ACETYLATION PHOSPHOPROTEIN PROTEIN SYNTHESIS INHIBITOR TRANSLATION REGULATION
Ref.: STRUCTURAL INSIGHTS INTO PARASITE EIF4E BINDING SPECIFICITY FOR M7G AND M2,2,7G MRNA CAP. J.BIOL.CHEM. V. 284 31336 2009
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 308 families.
1 3HXI - GTG C21 H30 N10 O18 P3 C[n+]1cn(c....
2 3HXG Kd = 0.27 uM GTA C21 H30 N10 O17 P3 C[n+]1cn(c....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 266 families.
1 3HXI - GTG C21 H30 N10 O18 P3 C[n+]1cn(c....
2 3HXG Kd = 0.27 uM GTA C21 H30 N10 O17 P3 C[n+]1cn(c....
50% Homology Family (8)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 220 families.
1 1WKW - GTA C21 H30 N10 O17 P3 C[n+]1cn(c....
2 3HXG Kd = 0.27 uM GTA C21 H30 N10 O17 P3 C[n+]1cn(c....
3 1EJ4 - M7G C11 H19 N5 O11 P2 CN1CN(C2=C....
4 2V8W Kd = 146 nM MGO C12 H20 N4 O14 P3 C[n+]1cn(c....
5 2V8Y Kd = 1.96 uM MGV C17 H20 F N5 O8 P c1cc(ccc1C....
6 2V8X Kd = 6.95 uM MGQ C17 H21 N5 O8 P c1ccc(cc1)....
7 3M94 - M7M C13 H23 N5 O11 P2 CN1CN(C2=C....
8 2JGB Ka = 410000 M^-1 MGT C11 H20 N5 O14 P3 CN1CN(C2=C....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: GTA; Similar ligands found: 320
No: Ligand ECFP6 Tc MDL keys Tc
1 GTA 1 1
2 6G0 0.729167 0.974684
3 MGP 0.71875 0.974684
4 BA3 0.703297 0.886076
5 G3A 0.698113 0.962025
6 B4P 0.695652 0.886076
7 AP5 0.695652 0.886076
8 G5P 0.691589 0.962025
9 GTG 0.688679 1
10 5FA 0.666667 0.886076
11 AQP 0.666667 0.886076
12 A2D 0.663043 0.886076
13 ATP 0.65625 0.886076
14 HEJ 0.65625 0.886076
15 G7M 0.652632 0.962025
16 AGS 0.642857 0.843373
17 M33 0.628866 0.898734
18 ADP 0.625 0.886076
19 A4P 0.62069 0.862069
20 AT4 0.618557 0.853659
21 AN2 0.618557 0.875
22 AR6 0.616162 0.8625
23 APR 0.616162 0.8625
24 ANP 0.613861 0.864198
25 AD9 0.61 0.864198
26 ACP 0.606061 0.864198
27 ACQ 0.598039 0.864198
28 6YZ 0.596154 0.864198
29 ADX 0.59596 0.784091
30 ATF 0.586538 0.853659
31 PRX 0.584158 0.819277
32 UP5 0.581197 0.865854
33 CA0 0.58 0.864198
34 A 0.578947 0.860759
35 AMP 0.578947 0.860759
36 45A 0.57732 0.8625
37 ABM 0.57732 0.8625
38 HQG 0.575472 0.875
39 50T 0.574257 0.851852
40 KG4 0.574257 0.864198
41 A1R 0.574074 0.811765
42 ADQ 0.574074 0.864198
43 A3R 0.574074 0.811765
44 T5A 0.570248 0.818182
45 A22 0.570093 0.898734
46 JNT 0.568807 0.841463
47 5SV 0.564815 0.781609
48 OAD 0.563636 0.8875
49 9X8 0.563636 0.843373
50 25L 0.5625 0.898734
51 5AL 0.561905 0.875
52 8LE 0.561905 0.843373
53 AMP MG 0.556701 0.848101
54 QA7 0.555556 0.843373
55 8LQ 0.555556 0.853659
56 3OD 0.553571 0.8875
57 TAT 0.552381 0.853659
58 T99 0.552381 0.853659
59 8LH 0.551402 0.853659
60 8QN 0.550459 0.875
61 A12 0.55 0.853659
62 AP2 0.55 0.853659
63 GDP 7MG 0.547009 0.974684
64 MAP 0.541284 0.843373
65 SRA 0.540816 0.819277
66 CNA 0.540323 0.9
67 BIS 0.539823 0.833333
68 1ZZ 0.539823 0.795455
69 ADP BEF 0.539216 0.860759
70 ADP MG 0.539216 0.860759
71 KMQ 0.53913 0.853659
72 APC 0.538462 0.853659
73 SRP 0.537037 0.831325
74 MG7 0.536842 0.8625
75 3UK 0.535714 0.8875
76 AU1 0.533981 0.864198
77 APC MG 0.533333 0.839506
78 4TC 0.532787 0.845238
79 4AD 0.531532 0.865854
80 PAJ 0.531532 0.835294
81 WAQ 0.530973 0.811765
82 PR8 0.530973 0.784091
83 BEF ADP 0.528302 0.839506
84 GP3 0.528302 0.962025
85 00A 0.526786 0.833333
86 AHX 0.526786 0.823529
87 OMR 0.52459 0.806818
88 25A 0.522523 0.886076
89 OZV 0.522523 0.8625
90 OOB 0.522523 0.875
91 AFH 0.521008 0.813953
92 48N 0.520661 0.890244
93 139 0.52 0.825581
94 RBY 0.518868 0.831325
95 ADV 0.518868 0.831325
96 ADP PO3 0.518868 0.860759
97 ATP MG 0.518868 0.860759
98 AMO 0.517857 0.853659
99 B5V 0.517544 0.876543
100 LAD 0.517544 0.793103
101 4UV 0.516949 0.843373
102 VO4 ADP 0.513761 0.864198
103 DLL 0.513274 0.875
104 TXA 0.513043 0.876543
105 FYA 0.513043 0.829268
106 ME8 0.513043 0.816092
107 NB8 0.513043 0.823529
108 PTJ 0.513043 0.845238
109 B5Y 0.512821 0.888889
110 4UU 0.508333 0.843373
111 L3W 0.508065 0.853659
112 V2G 0.504587 0.823529
113 9SN 0.504274 0.845238
114 DQV 0.504132 0.898734
115 4UW 0.504065 0.857143
116 DND 0.504065 0.9
117 TXD 0.504065 0.855422
118 B5M 0.5 0.888889
119 TXE 0.5 0.855422
120 ANP MG 0.5 0.851852
121 ALF ADP 0.5 0.8
122 DAL AMP 0.5 0.875
123 UPA 0.496 0.855422
124 AP0 0.496 0.845238
125 GA7 0.495868 0.853659
126 XAH 0.495798 0.775281
127 9ZA 0.495575 0.878049
128 9ZD 0.495575 0.878049
129 GTP 0.495495 0.936709
130 GAP 0.495413 0.841463
131 SON 0.495238 0.853659
132 NAX 0.491935 0.825581
133 NAI 0.491935 0.855422
134 6V0 0.491935 0.845238
135 QBQ 0.490909 0.924051
136 7D4 0.490566 0.807229
137 ITT 0.490566 0.8375
138 F2R 0.488372 0.860465
139 FA5 0.487395 0.853659
140 GSP 0.486726 0.891566
141 JSQ 0.486239 0.843373
142 HFD 0.486239 0.843373
143 LMS 0.485149 0.744444
144 COD 0.484615 0.771739
145 NAD 0.484615 0.898734
146 YLP 0.483871 0.777778
147 MYR AMP 0.483051 0.795455
148 FDA 0.475524 0.831461
149 BTX 0.473282 0.777778
150 ADJ 0.472868 0.786517
151 YLB 0.472441 0.777778
152 YLC 0.472441 0.795455
153 6FA 0.472222 0.882353
154 5AS 0.471698 0.723404
155 ADP BMA 0.470085 0.864198
156 GDP 0.468468 0.936709
157 2A5 0.46789 0.819277
158 38V 0.467153 0.926829
159 A3D 0.466165 0.911392
160 FAD 0.465753 0.892857
161 FAS 0.465753 0.892857
162 SFD 0.465753 0.773196
163 G1R 0.464912 0.925
164 A2R 0.464912 0.875
165 GCP 0.464912 0.91358
166 TYM 0.464567 0.853659
167 GNH 0.464286 0.925
168 AHZ 0.464 0.816092
169 LAQ 0.464 0.775281
170 PAP 0.463636 0.873418
171 ATR 0.463636 0.860759
172 4TA 0.462121 0.806818
173 AOC 0.461538 0.731707
174 TSB 0.46087 0.777778
175 BT5 0.458647 0.769231
176 5N5 0.458333 0.728395
177 P5F 0.458065 0.885057
178 AYB 0.458015 0.769231
179 MGO 0.45614 0.879518
180 YLY 0.455882 0.769231
181 80F 0.455224 0.797753
182 5CD 0.453608 0.716049
183 FNK 0.453333 0.804348
184 7D3 0.45283 0.807229
185 XYA 0.452632 0.75
186 ADN 0.452632 0.75
187 RAB 0.452632 0.75
188 NAE 0.452555 0.9125
189 D4F 0.452555 0.837209
190 54H 0.452174 0.75
191 VMS 0.452174 0.75
192 7C5 0.451613 0.8625
193 FB0 0.451389 0.765957
194 ATP A 0.45082 0.873418
195 ATP A A A 0.45082 0.873418
196 YLA 0.450382 0.758242
197 AJQ 0.450382 0.951219
198 FAY 0.450331 0.903614
199 EAD 0.45 0.847059
200 JB6 0.45 0.811765
201 NAD TDB 0.449612 0.886076
202 NAD IBO 0.449612 0.886076
203 NAQ 0.449275 0.890244
204 NVA LMS 0.449153 0.736842
205 GNP 0.448276 0.91358
206 9GM 0.448276 0.91358
207 A5A 0.447368 0.766667
208 RFL 0.447368 0.883721
209 GKE 0.447154 0.925926
210 GDD 0.447154 0.925926
211 GDC 0.447154 0.925926
212 ZID 0.446043 0.911392
213 AMP DBH 0.443548 0.864198
214 SSA 0.443478 0.741935
215 Z5A 0.442857 0.8
216 IOT 0.442748 0.829545
217 3AT 0.442478 0.8625
218 G2R 0.441667 0.902439
219 MGQ 0.440678 0.95
220 NSS 0.440678 0.76087
221 EP4 0.44 0.714286
222 52H 0.439655 0.741935
223 A4D 0.438776 0.728395
224 6AD 0.438596 0.857143
225 PPS 0.438596 0.784091
226 P1H 0.4375 0.827586
227 ARU 0.436975 0.793103
228 3DH 0.436893 0.710843
229 ARG AMP 0.436508 0.848837
230 AR6 AR6 0.436508 0.8625
231 7MD 0.436508 0.795455
232 5GP 0.436364 0.924051
233 G 0.436364 0.924051
234 53H 0.435897 0.741935
235 8X1 0.435897 0.701031
236 N0B 0.435714 0.777778
237 M2T 0.435644 0.717647
238 Y9Z 0.435484 0.872093
239 A3P 0.435185 0.860759
240 F2N 0.433962 0.813187
241 G5A 0.433628 0.723404
242 NA7 0.433333 0.853659
243 GKD 0.433071 0.925926
244 TAD 0.433071 0.813953
245 3AM 0.432692 0.825
246 H1Q 0.432432 0.82716
247 AVV 0.432203 0.802326
248 GDR 0.432 0.95
249 GFB 0.432 0.95
250 NDC 0.431507 0.86747
251 MTA 0.431373 0.731707
252 GMV 0.431034 0.91358
253 ALF ADP 3PG 0.430769 0.793103
254 AF3 ADP 3PG 0.430769 0.793103
255 DTP 0.429825 0.807229
256 MGV 0.429752 0.904762
257 P5A 0.429752 0.693878
258 LSS 0.428571 0.726316
259 NDE 0.427586 0.924051
260 7MC 0.427481 0.797753
261 NO7 0.42735 0.831325
262 7D5 0.427184 0.783133
263 9K8 0.42623 0.71875
264 6MZ 0.425926 0.873418
265 LRM 0.424581 0.929412
266 M24 0.42446 0.825581
267 5CA 0.423729 0.741935
268 CAG 0.423358 0.917647
269 128 0.423077 0.777778
270 FA9 0.42236 0.860465
271 ODP 0.422222 0.925926
272 MAO 0.422018 0.722222
273 A2P 0.422018 0.848101
274 JB2 0.421875 0.95
275 DTA 0.421569 0.722892
276 LEU LMS 0.421488 0.734043
277 APC G U 0.421429 0.901235
278 NGD 0.421053 0.974684
279 NAJ PZO 0.42029 0.823529
280 GPD 0.418605 0.915663
281 GP2 0.417391 0.902439
282 CZF 0.417391 0.875
283 6CK 0.417323 0.903614
284 IMO 0.416667 0.825
285 DSZ 0.416667 0.741935
286 GAV 0.416667 0.902439
287 DZD 0.416058 0.835294
288 YGP 0.416 0.892857
289 RGT 0.416 0.876543
290 62F 0.415584 0.837209
291 TPG 0.415493 0.855556
292 LPA AMP 0.415385 0.775281
293 GPG 0.414634 0.95
294 JB3 0.413534 0.938272
295 S4M 0.412844 0.655914
296 G2P 0.411765 0.902439
297 NJP 0.411765 0.9125
298 6RE 0.411215 0.761905
299 MHZ 0.410714 0.666667
300 AV2 0.410256 0.817073
301 AMP NAD 0.408759 0.875
302 FAJ 0.408537 0.872093
303 GDX 0.407692 0.9375
304 CUU 0.40708 0.8625
305 KAA 0.406504 0.701031
306 GSU 0.406504 0.723404
307 V3L 0.405172 0.8625
308 DDS 0.405172 0.783133
309 PUA 0.404255 0.835294
310 A3N 0.40367 0.702381
311 J7C 0.40367 0.75
312 7DT 0.403509 0.873418
313 ZAS 0.401869 0.72619
314 YSA 0.401575 0.741935
315 LQJ 0.401575 0.839506
316 9BG 0.40146 0.9375
317 M7G A2M G 0.4 0.865169
318 SA8 0.4 0.693182
319 GGZ 0.4 0.741573
320 9JJ 0.4 0.858824
Similar Ligands (3D)
Ligand no: 1; Ligand: GTA; 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 : 3HXG; Ligand: GTA; 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: 3hxg.bio1) has 18 residues
No: Leader PDB Ligand Sequence Similarity
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