Receptor
PDB id Resolution Class Description Source Keywords
3AFH 2 Å EC: 6.1.1.17 CRYSTAL STRUCTURE OF THERMOTOGA MARITIMA NONDISCRIMINATING G TRNA SYNTHETASE IN COMPLEX WITH A GLUTAMYL-AMP ANALOG THERMOTOGA MARITIMA PROTEIN-SUBSTRATE COMPLEX NON-DISCRIMINATING GLUTAMYL-TRNA SYNTHETASE AMINOACYL-TRNA SYNTHETASE ATP-BINDING LIGASENUCLEOTIDE-BINDING PROTEIN BIOSYNTHESIS
Ref.: STRUCTURE OF NONDISCRIMINATING GLUTAMYL-TRNA SYNTHE THERMOTOGA MARITIMA ACTA CRYSTALLOGR.,SECT.D V. 66 813 2010
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
GSU A:2001;
Valid;
none;
submit data
475.434 C15 H21 N7 O9 S c1nc(...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3AFH 2 Å EC: 6.1.1.17 CRYSTAL STRUCTURE OF THERMOTOGA MARITIMA NONDISCRIMINATING G TRNA SYNTHETASE IN COMPLEX WITH A GLUTAMYL-AMP ANALOG THERMOTOGA MARITIMA PROTEIN-SUBSTRATE COMPLEX NON-DISCRIMINATING GLUTAMYL-TRNA SYNTHETASE AMINOACYL-TRNA SYNTHETASE ATP-BINDING LIGASENUCLEOTIDE-BINDING PROTEIN BIOSYNTHESIS
Ref.: STRUCTURE OF NONDISCRIMINATING GLUTAMYL-TRNA SYNTHE THERMOTOGA MARITIMA ACTA CRYSTALLOGR.,SECT.D V. 66 813 2010
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 3AFH - GSU C15 H21 N7 O9 S c1nc(c2c(n....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 3AFH - GSU C15 H21 N7 O9 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 1 families.
1 3AFH - GSU C15 H21 N7 O9 S c1nc(c2c(n....
2 2CUZ - GLU C5 H9 N O4 C(CC(=O)O)....
3 1N75 - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
4 1J09 - GLU C5 H9 N O4 C(CC(=O)O)....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: GSU; Similar ligands found: 276
No: Ligand ECFP6 Tc MDL keys Tc
1 GSU 1 1
2 DSZ 0.808989 0.97619
3 SSA 0.804598 0.952941
4 KAA 0.802198 0.942529
5 5CA 0.786517 0.952941
6 LSS 0.769231 0.931035
7 A5A 0.752809 0.940476
8 VMS 0.736264 0.918605
9 54H 0.736264 0.918605
10 TSB 0.728261 0.929412
11 53H 0.728261 0.908046
12 YSA 0.72449 0.952941
13 52H 0.717391 0.908046
14 NVA LMS 0.705263 0.942529
15 NSS 0.694737 0.952941
16 G5A 0.681319 0.952941
17 WSA 0.654206 0.964286
18 8X1 0.639175 0.942529
19 5AS 0.633333 0.886364
20 8PZ 0.631068 0.952941
21 B1U 0.609524 0.858696
22 P5A 0.607843 0.931818
23 LMS 0.602273 0.939759
24 J4G 0.592233 0.847059
25 4YB 0.587156 0.976471
26 8Q2 0.575221 0.920455
27 649 0.566372 0.931818
28 SON 0.557895 0.813953
29 XAH 0.550459 0.8
30 V2G 0.55 0.806818
31 5X8 0.546392 0.75
32 AHX 0.542857 0.806818
33 CA0 0.536082 0.802326
34 5AL 0.534653 0.811765
35 AMO 0.533333 0.835294
36 SLU 0.532787 0.897727
37 A 0.532609 0.776471
38 AMP 0.532609 0.776471
39 KG4 0.530612 0.802326
40 SAH 0.53 0.752941
41 AMP MG 0.526882 0.764706
42 SRP 0.524272 0.835294
43 LEU LMS 0.523364 0.876405
44 7MD 0.522124 0.820225
45 AOC 0.521277 0.697674
46 ADX 0.520408 0.894118
47 SA8 0.52 0.7
48 WAQ 0.518519 0.816092
49 45A 0.515789 0.758621
50 A2D 0.515789 0.77907
51 ABM 0.515789 0.758621
52 SFG 0.515152 0.738095
53 QA7 0.514286 0.784091
54 SRA 0.510638 0.802326
55 AN2 0.510204 0.790698
56 BA3 0.505155 0.77907
57 AP2 0.505155 0.772727
58 A12 0.505155 0.772727
59 AU1 0.50505 0.781609
60 LAD 0.504587 0.818182
61 AP5 0.5 0.77907
62 SAI 0.5 0.724138
63 ME8 0.5 0.820225
64 RAB 0.5 0.694118
65 ADP 0.5 0.77907
66 ADN 0.5 0.694118
67 5CD 0.5 0.682353
68 XYA 0.5 0.694118
69 H1Q 0.5 0.767442
70 B4P 0.5 0.77907
71 TXA 0.5 0.793103
72 NB8 0.5 0.827586
73 8QN 0.495327 0.811765
74 9ZD 0.495327 0.795455
75 9ZA 0.495327 0.795455
76 S7M 0.495238 0.722222
77 8LH 0.495238 0.793103
78 GAP 0.495146 0.781609
79 AT4 0.494949 0.793103
80 ADP BEF 0.494949 0.776471
81 ADP MG 0.494949 0.776471
82 3DH 0.494624 0.678161
83 EEM 0.490385 0.684783
84 8LE 0.490385 0.784091
85 M33 0.49 0.770115
86 5N5 0.488636 0.674419
87 DAL AMP 0.485981 0.790698
88 8LQ 0.485981 0.813953
89 HEJ 0.485149 0.77907
90 ACP 0.485149 0.781609
91 50T 0.485149 0.75
92 ATP 0.485149 0.77907
93 A4D 0.483146 0.694118
94 RSN 0.482143 0.941176
95 QXP 0.481481 0.831461
96 SMM 0.481132 0.717391
97 SAM 0.480769 0.722222
98 ANP 0.480769 0.781609
99 PRX 0.480392 0.761364
100 AR6 0.480392 0.8
101 AQP 0.480392 0.77907
102 5FA 0.480392 0.77907
103 APR 0.480392 0.8
104 APC 0.480392 0.772727
105 DTA 0.478261 0.709302
106 PAJ 0.477064 0.758242
107 RUZ 0.477064 0.929412
108 A1R 0.477064 0.775281
109 4AD 0.477064 0.825581
110 0UM 0.477064 0.692308
111 ATP MG 0.475728 0.776471
112 ADV 0.475728 0.793103
113 AD9 0.475728 0.761364
114 RBY 0.475728 0.793103
115 AGS 0.475728 0.804598
116 APC MG 0.475728 0.758621
117 ADP PO3 0.475728 0.776471
118 FA5 0.473684 0.835294
119 9K8 0.473214 0.778947
120 DLL 0.472727 0.811765
121 ANP MG 0.471698 0.790698
122 ALF ADP 0.471698 0.725275
123 VO4 ADP 0.471698 0.761364
124 BEF ADP 0.471154 0.758621
125 YLB 0.471074 0.782609
126 7MC 0.471074 0.802198
127 YLP 0.470588 0.782609
128 KB1 0.469027 0.692308
129 3UK 0.468468 0.802326
130 K15 0.468468 0.677419
131 OOB 0.46789 0.811765
132 EP4 0.467391 0.644444
133 ACQ 0.466667 0.781609
134 T99 0.466667 0.793103
135 TAT 0.466667 0.793103
136 A7D 0.465347 0.72093
137 A3S 0.465347 0.729412
138 9SN 0.464912 0.766667
139 PR8 0.464286 0.808989
140 R2V 0.464286 0.831461
141 F2R 0.464 0.782609
142 6RE 0.463918 0.688889
143 M2T 0.462366 0.666667
144 1ZZ 0.460177 0.76087
145 PTJ 0.460177 0.766667
146 FYA 0.460177 0.790698
147 SXZ 0.460177 0.722222
148 00A 0.459459 0.775281
149 JNT 0.459459 0.781609
150 62X 0.459459 0.663158
151 YLC 0.459016 0.8
152 MAP 0.458716 0.764045
153 A22 0.458716 0.770115
154 48N 0.458333 0.786517
155 KOY 0.458333 0.744186
156 ATF 0.457944 0.752809
157 ARG AMP 0.457627 0.771739
158 MTA 0.457447 0.678161
159 VRT 0.457143 0.715909
160 MYR AMP 0.45614 0.741935
161 RRW 0.45614 0.897727
162 ADP BMA 0.455357 0.761364
163 OAD 0.455357 0.802326
164 QXG 0.455357 0.822222
165 J7C 0.454545 0.696629
166 25A 0.454545 0.77907
167 A3N 0.454545 0.651685
168 6YZ 0.453704 0.781609
169 ZAS 0.453608 0.693182
170 AMP DBH 0.452991 0.741573
171 IOT 0.451613 0.774194
172 B5V 0.451327 0.793103
173 TYM 0.45082 0.835294
174 NWW 0.450549 0.642857
175 ADQ 0.45045 0.781609
176 GJV 0.45 0.681319
177 HQG 0.449541 0.790698
178 7C5 0.449153 0.719101
179 YLA 0.448 0.782609
180 3OD 0.447368 0.802326
181 AYB 0.444444 0.774194
182 DSH 0.444444 0.696629
183 KYE 0.444444 0.688172
184 DND 0.442623 0.793103
185 9X8 0.442478 0.804598
186 A3T 0.442308 0.697674
187 KXW 0.441667 0.7
188 RRB 0.441667 0.918605
189 TAD 0.441667 0.777778
190 OZV 0.441441 0.77907
191 5SV 0.441441 0.728261
192 S8M 0.441441 0.747126
193 V47 0.440367 0.72619
194 ALF ADP 3PG 0.439024 0.758242
195 HZ2 0.438017 0.703297
196 LAQ 0.438017 0.8
197 COD 0.4375 0.757895
198 A3R 0.4375 0.775281
199 B5M 0.435897 0.784091
200 K3K 0.435897 0.666667
201 B5Y 0.435897 0.784091
202 S4M 0.435644 0.663158
203 JB6 0.434783 0.816092
204 BIS 0.434783 0.755556
205 LPA AMP 0.434426 0.78022
206 D3Y 0.432432 0.712644
207 YLY 0.431818 0.774194
208 MAO 0.431373 0.728261
209 25L 0.431034 0.770115
210 EU9 0.430894 0.734043
211 HY8 0.430894 0.703297
212 NEC 0.43 0.636364
213 A3G 0.43 0.72093
214 KH3 0.429752 0.670213
215 GEK 0.428571 0.767442
216 4UV 0.428571 0.784091
217 K3E 0.428571 0.659341
218 TXE 0.427419 0.755556
219 OMR 0.427419 0.752688
220 5AD 0.426966 0.630952
221 3NZ 0.426087 0.707865
222 Q34 0.424 0.670213
223 NAD IBO 0.424 0.77907
224 NAD TDB 0.424 0.77907
225 KMQ 0.423729 0.772727
226 U4Y 0.422764 0.747126
227 AAT 0.422018 0.681319
228 EO7 0.421569 0.896552
229 4UU 0.421488 0.784091
230 GA7 0.421488 0.752809
231 80F 0.419847 0.782609
232 6V0 0.419355 0.747253
233 TXD 0.419355 0.755556
234 NAX 0.419355 0.788889
235 NAI 0.419355 0.755556
236 MHZ 0.419048 0.673684
237 NWQ 0.418367 0.627907
238 DQV 0.418033 0.790698
239 SO8 0.416667 0.674157
240 N37 0.416 0.724138
241 AF3 ADP 3PG 0.416 0.758242
242 N5O 0.415842 0.709302
243 2VA 0.415094 0.681818
244 AHZ 0.414634 0.76087
245 3AM 0.414141 0.744186
246 Q2V 0.414062 0.692308
247 L3W 0.412698 0.772727
248 Q2M 0.412698 0.703297
249 ATP A A A 0.411765 0.767442
250 N0B 0.411765 0.782609
251 ATP A 0.411765 0.767442
252 OZP 0.41129 0.719101
253 AR6 AR6 0.409836 0.77907
254 AFH 0.409836 0.758242
255 Y3J 0.408602 0.616279
256 7D5 0.408163 0.707865
257 4UW 0.408 0.758242
258 N5A 0.407767 0.686047
259 A5D 0.407407 0.709302
260 NVA 2AD 0.407407 0.707865
261 KY2 0.40708 0.666667
262 7D7 0.406593 0.632184
263 GTA 0.406504 0.723404
264 2SA 0.405405 0.813953
265 AMP NAD 0.40458 0.790698
266 NAD 0.40458 0.790698
267 A3P 0.403846 0.776471
268 A2P 0.403846 0.764706
269 T5A 0.403101 0.744681
270 594 0.402985 0.852632
271 G3A 0.401639 0.747253
272 F0P 0.401575 0.719101
273 BT5 0.401515 0.793478
274 KYB 0.4 0.666667
275 BS5 0.4 0.819149
276 CNA 0.4 0.793103
Similar Ligands (3D)
Ligand no: 1; Ligand: GSU; Similar ligands found: 1
No: Ligand Similarity coefficient
1 GTP 0.8654
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3AFH; Ligand: GSU; Similar sites found with APoc: 1
This union binding pocket(no: 1) in the query (biounit: 3afh.bio1) has 20 residues
No: Leader PDB Ligand Sequence Similarity
1 4A91 GLU 46.3087
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