Receptor
PDB id Resolution Class Description Source Keywords
3HY0 1.9 Å EC: 6.1.1.7 CRYSTAL STRUCTURE OF CATALYTIC FRAGMENT OF E. COLI ALARS G23 COMPLEX WITH GLYSA ESCHERICHIA COLI AMINOACYL-TRNA SYNTHETASE LIGASE PROTEIN BIOSYNTHESIS NUCBINDING AMINO ACID-BINDING ATP-BINDING METAL-BINDING ZI
Ref.: PARADOX OF MISTRANSLATION OF SERINE FOR ALANINE CAU ALARS RECOGNITION DILEMMA. NATURE V. 462 808 2009
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
EPE A:443;
B:443;
Invalid;
Invalid;
none;
none;
submit data
238.305 C8 H18 N2 O4 S C1CN(...
G5A A:442;
B:442;
Valid;
Valid;
none;
none;
submit data
403.371 C12 H17 N7 O7 S c1nc(...
HED A:444;
A:445;
B:444;
B:445;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
submit data
154.251 C4 H10 O2 S2 C(CSS...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3HXU 2.1 Å EC: 6.1.1.7 CRYSTAL STRUCTURE OF CATALYTIC FRAGMENT OF E. COLI ALARS IN WITH ALASA ESCHERICHIA COLI AMINOACYL-TRNA SYNTHETASE LIGASE PROTEIN BIOSYNTHESIS NUCBINDING AMINO ACID-BINDING ATP-BINDING METAL-BINDING ZI
Ref.: PARADOX OF MISTRANSLATION OF SERINE FOR ALANINE CAU ALARS RECOGNITION DILEMMA. NATURE V. 462 808 2009
Members (7)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 3HXX - ACP C11 H18 N5 O12 P3 c1nc(c2c(n....
2 3HXU - A5A C13 H19 N7 O7 S C[C@@H](C(....
3 3HXW - SSA C13 H19 N7 O8 S c1nc(c2c(n....
4 3HXZ - A5A C13 H19 N7 O7 S C[C@@H](C(....
5 3HXV - G5A C12 H17 N7 O7 S c1nc(c2c(n....
6 3HXY - ACP C11 H18 N5 O12 P3 c1nc(c2c(n....
7 3HY0 - G5A C12 H17 N7 O7 S c1nc(c2c(n....
70% Homology Family (7)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 3HXX - ACP C11 H18 N5 O12 P3 c1nc(c2c(n....
2 3HXU - A5A C13 H19 N7 O7 S C[C@@H](C(....
3 3HXW - SSA C13 H19 N7 O8 S c1nc(c2c(n....
4 3HXZ - A5A C13 H19 N7 O7 S C[C@@H](C(....
5 3HXV - G5A C12 H17 N7 O7 S c1nc(c2c(n....
6 3HXY - ACP C11 H18 N5 O12 P3 c1nc(c2c(n....
7 3HY0 - G5A C12 H17 N7 O7 S c1nc(c2c(n....
50% Homology Family (11)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 3HXX - ACP C11 H18 N5 O12 P3 c1nc(c2c(n....
2 3HXU - A5A C13 H19 N7 O7 S C[C@@H](C(....
3 3HXW - SSA C13 H19 N7 O8 S c1nc(c2c(n....
4 3HXZ - A5A C13 H19 N7 O7 S C[C@@H](C(....
5 3HXV - G5A C12 H17 N7 O7 S c1nc(c2c(n....
6 3HXY - ACP C11 H18 N5 O12 P3 c1nc(c2c(n....
7 3HY0 - G5A C12 H17 N7 O7 S c1nc(c2c(n....
8 5V59 - 8X1 C14 H19 N7 O7 S c1nc(c2c(n....
9 1YFS - ALA C3 H7 N O2 C[C@@H](C(....
10 1YGB - SER C3 H7 N O3 C([C@@H](C....
11 1YFT - GLY C2 H5 N O2 C(C(=O)O)N
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: G5A; Similar ligands found: 312
No: Ligand ECFP6 Tc MDL keys Tc
1 G5A 1 1
2 A5A 0.746988 0.940476
3 SSA 0.738095 0.97619
4 52H 0.729412 0.908046
5 54H 0.729412 0.918605
6 VMS 0.729412 0.918605
7 NSS 0.724138 0.952941
8 DSZ 0.724138 0.952941
9 5AS 0.721519 0.930233
10 8X1 0.72093 0.965116
11 5CA 0.72093 0.97619
12 53H 0.72093 0.908046
13 TSB 0.72093 0.929412
14 NVA LMS 0.715909 0.920455
15 8PZ 0.706522 0.952941
16 LSS 0.704545 0.931035
17 KAA 0.7 0.965116
18 LMS 0.688312 0.939759
19 GSU 0.681319 0.952941
20 P5A 0.681319 0.954023
21 4YB 0.670103 0.931035
22 YSA 0.645833 0.952941
23 B1U 0.645833 0.858696
24 649 0.643564 0.910112
25 8Q2 0.637255 0.920455
26 A 0.604938 0.776471
27 AMP 0.604938 0.776471
28 AMP MG 0.597561 0.764706
29 SRA 0.597561 0.802326
30 WSA 0.596154 0.964286
31 SON 0.593023 0.793103
32 CA0 0.586207 0.781609
33 LEU LMS 0.583333 0.855556
34 A2D 0.583333 0.77907
35 ABM 0.583333 0.758621
36 45A 0.583333 0.758621
37 KG4 0.579545 0.781609
38 5N5 0.578947 0.714286
39 RAB 0.573333 0.714286
40 ADN 0.573333 0.714286
41 XYA 0.573333 0.714286
42 5CD 0.571429 0.682353
43 GAP 0.571429 0.802326
44 AOC 0.571429 0.697674
45 A12 0.569767 0.772727
46 BA3 0.569767 0.77907
47 AP2 0.569767 0.772727
48 AU1 0.568182 0.781609
49 ADX 0.568182 0.894118
50 V2G 0.565217 0.827586
51 B4P 0.563218 0.77907
52 ADP 0.563218 0.77907
53 AP5 0.563218 0.77907
54 50T 0.561798 0.75
55 3DH 0.560976 0.678161
56 QA7 0.557895 0.764045
57 ADP MG 0.556818 0.776471
58 AT4 0.556818 0.793103
59 ADP BEF 0.556818 0.776471
60 AN2 0.556818 0.790698
61 APR 0.555556 0.77907
62 AR6 0.555556 0.77907
63 A3G 0.552941 0.761905
64 A4D 0.551282 0.714286
65 M33 0.550562 0.770115
66 ADV 0.549451 0.772727
67 RBY 0.549451 0.772727
68 AGS 0.549451 0.804598
69 5AL 0.548387 0.790698
70 8LE 0.548387 0.764045
71 ACP 0.544444 0.781609
72 HEJ 0.544444 0.77907
73 ATP 0.544444 0.77907
74 5X8 0.544444 0.729412
75 SLU 0.54386 0.897727
76 DTA 0.54321 0.709302
77 DAL AMP 0.541667 0.770115
78 AHX 0.540816 0.827586
79 TXA 0.54 0.772727
80 PRX 0.538462 0.741573
81 5FA 0.538462 0.77907
82 AQP 0.538462 0.77907
83 APC 0.538462 0.772727
84 ANP 0.537634 0.781609
85 SRP 0.536842 0.835294
86 8LH 0.536842 0.793103
87 9ZA 0.536082 0.775281
88 9ZD 0.536082 0.775281
89 ATP MG 0.532609 0.776471
90 AD9 0.532609 0.761364
91 ADP PO3 0.532609 0.776471
92 APC MG 0.532609 0.758621
93 HQG 0.53125 0.770115
94 EP4 0.530864 0.662921
95 AMO 0.530612 0.813953
96 4AD 0.530612 0.804598
97 H1Q 0.527473 0.767442
98 BEF ADP 0.526882 0.758621
99 ANP MG 0.526316 0.790698
100 8LQ 0.525773 0.793103
101 DLL 0.525253 0.790698
102 NB8 0.524752 0.806818
103 M2T 0.52439 0.666667
104 6RE 0.523256 0.707865
105 T99 0.521277 0.793103
106 TAT 0.521277 0.793103
107 ACQ 0.521277 0.781609
108 OOB 0.520408 0.790698
109 QXP 0.520408 0.873563
110 8QN 0.520408 0.790698
111 3UK 0.52 0.781609
112 MTA 0.518072 0.678161
113 DSH 0.517241 0.715909
114 PAJ 0.515152 0.758242
115 ADQ 0.515152 0.781609
116 LAD 0.514852 0.818182
117 NWW 0.5125 0.642857
118 J7C 0.511364 0.715909
119 A3N 0.511364 0.689655
120 VO4 ADP 0.510417 0.761364
121 ALF ADP 0.510417 0.725275
122 ATF 0.510417 0.752809
123 MAP 0.510204 0.764045
124 A22 0.510204 0.770115
125 00A 0.51 0.755556
126 3OD 0.509804 0.781609
127 9K8 0.509804 0.760417
128 GJV 0.505618 0.7
129 S4M 0.505618 0.680851
130 6YZ 0.505155 0.781609
131 5SV 0.50505 0.709677
132 25A 0.50505 0.77907
133 OAD 0.504951 0.781609
134 QXG 0.504951 0.863636
135 XAH 0.504762 0.820225
136 7MD 0.504673 0.820225
137 WAQ 0.5 0.775281
138 SA8 0.5 0.681319
139 9SN 0.5 0.747253
140 PR8 0.5 0.808989
141 B5V 0.5 0.772727
142 1ZZ 0.495146 0.723404
143 ME8 0.495146 0.78022
144 PTJ 0.495146 0.747253
145 SAH 0.494737 0.712644
146 SFG 0.494624 0.697674
147 ZAS 0.494253 0.712644
148 ARG AMP 0.490741 0.771739
149 MYR AMP 0.490385 0.705263
150 9X8 0.490196 0.784091
151 ADP BMA 0.490196 0.761364
152 OZV 0.49 0.77907
153 R2V 0.485437 0.873563
154 A3R 0.485149 0.816092
155 A1R 0.485149 0.816092
156 EEM 0.484536 0.648936
157 MAO 0.483516 0.728261
158 NEC 0.483146 0.674419
159 7C5 0.481481 0.7
160 FA5 0.481132 0.813953
161 B5Y 0.481132 0.764045
162 B5M 0.481132 0.764045
163 BIS 0.480769 0.736264
164 SXZ 0.480769 0.684783
165 JNT 0.480392 0.802326
166 SAI 0.479167 0.685393
167 YLP 0.477477 0.782609
168 25L 0.47619 0.770115
169 594 0.475 0.833333
170 SMM 0.474747 0.680851
171 S7M 0.474747 0.684783
172 SAM 0.474227 0.684783
173 6V0 0.473214 0.766667
174 A7D 0.473118 0.72093
175 TAD 0.472727 0.777778
176 EO7 0.472527 0.896552
177 N5A 0.472527 0.705882
178 AMP DBH 0.472222 0.722222
179 4UV 0.472222 0.764045
180 NWQ 0.471264 0.627907
181 LAQ 0.468468 0.76087
182 5AD 0.468354 0.630952
183 MHZ 0.468085 0.691489
184 KMQ 0.46729 0.752809
185 N5O 0.466667 0.729412
186 JB6 0.466667 0.795455
187 FYA 0.466667 0.790698
188 3AM 0.465909 0.764706
189 YLB 0.464912 0.782609
190 7MC 0.464912 0.802198
191 LPA AMP 0.464286 0.741935
192 48N 0.464286 0.766667
193 KOY 0.464286 0.704545
194 AR6 AR6 0.463636 0.758621
195 4UU 0.463636 0.764045
196 GEK 0.460784 0.727273
197 DND 0.460177 0.772727
198 NAX 0.460177 0.769231
199 V47 0.46 0.686047
200 DQV 0.459459 0.790698
201 A3S 0.457447 0.75
202 0UM 0.456311 0.692308
203 TXE 0.45614 0.775281
204 OMR 0.45614 0.715789
205 ALF ADP 3PG 0.45614 0.73913
206 AF3 ADP 3PG 0.45614 0.73913
207 AHZ 0.455357 0.723404
208 AAT 0.454545 0.7
209 ATP A A A 0.453704 0.767442
210 ATP A 0.453704 0.767442
211 A5D 0.453608 0.709302
212 NAD TDB 0.452174 0.77907
213 NAD IBO 0.452174 0.77907
214 YLC 0.452174 0.8
215 A3P 0.451613 0.776471
216 A2P 0.451613 0.764706
217 KY2 0.45098 0.684783
218 AFH 0.45045 0.758242
219 67D 0.449153 0.909091
220 A3T 0.447917 0.717647
221 K15 0.447619 0.659574
222 TXD 0.447368 0.775281
223 NAI 0.447368 0.755556
224 4UW 0.447368 0.73913
225 Y3J 0.445783 0.616279
226 K3E 0.445455 0.696629
227 F2R 0.445378 0.782609
228 IOT 0.444444 0.774194
229 7D7 0.444444 0.651163
230 V3L 0.444444 0.77907
231 TYM 0.443478 0.813953
232 7D5 0.443182 0.727273
233 KYB 0.442308 0.684783
234 COD 0.441667 0.776596
235 G3A 0.441441 0.747253
236 YLA 0.440678 0.782609
237 K3K 0.440367 0.685393
238 L3W 0.439655 0.772727
239 2AM 0.438202 0.755814
240 62X 0.438095 0.645833
241 G5P 0.4375 0.747253
242 GA7 0.4375 0.772727
243 CNA 0.436975 0.793103
244 AYB 0.436975 0.774194
245 UP5 0.434783 0.764045
246 590 0.434109 0.84375
247 GTA 0.433628 0.723404
248 NAJ PZO 0.430894 0.747253
249 NX8 0.43 0.688889
250 J4G 0.429907 0.804598
251 K2K 0.429907 0.688889
252 AMP NAD 0.429752 0.770115
253 NAD 0.429752 0.790698
254 UPA 0.42735 0.775281
255 4TC 0.42735 0.766667
256 A2R 0.427184 0.770115
257 BT5 0.42623 0.755319
258 DZD 0.42623 0.777778
259 U4Y 0.426087 0.707865
260 PPS 0.425743 0.872093
261 BS5 0.425 0.83871
262 NVA 2AD 0.424242 0.707865
263 ATR 0.424242 0.755814
264 PAP 0.424242 0.767442
265 YLY 0.424 0.774194
266 OVE 0.423913 0.770115
267 A4P 0.423729 0.747368
268 3AD 0.423529 0.722892
269 KYE 0.423423 0.688172
270 A3D 0.422764 0.781609
271 KB1 0.422018 0.673913
272 A6D 0.420561 0.677419
273 S8M 0.419048 0.727273
274 2VA 0.418367 0.701149
275 BTX 0.418033 0.763441
276 NAJ PYZ 0.417323 0.715789
277 T5A 0.416667 0.744681
278 KY8 0.416667 0.7
279 3NZ 0.416667 0.727273
280 139 0.416667 0.769231
281 AP0 0.415254 0.728261
282 RUZ 0.415094 0.952381
283 NWZ 0.414141 0.677778
284 2A5 0.414141 0.761364
285 N0B 0.414062 0.782609
286 M24 0.412698 0.75
287 80F 0.41129 0.763441
288 K2W 0.410714 0.692308
289 7D3 0.410526 0.730337
290 6MZ 0.410526 0.747126
291 EU9 0.410256 0.697917
292 CC5 0.409639 0.710843
293 D3Y 0.409524 0.732558
294 NAE 0.409449 0.764045
295 RSN 0.409091 0.941176
296 KY5 0.409091 0.696629
297 KH3 0.408696 0.670213
298 KXW 0.408696 0.7
299 7D4 0.408163 0.730337
300 4TA 0.406504 0.734043
301 NAQ 0.40625 0.747253
302 O02 0.405941 0.766667
303 VRT 0.405941 0.715909
304 SO8 0.405941 0.693182
305 K38 0.405405 0.685393
306 HZ2 0.405172 0.703297
307 ADJ 0.404959 0.734043
308 J1D 0.403226 0.728155
309 ZID 0.403101 0.781609
310 IMO 0.4 0.744186
311 KL2 0.4 0.712644
312 FB0 0.4 0.734694
Similar Ligands (3D)
Ligand no: 1; Ligand: G5A; Similar ligands found: 18
No: Ligand Similarity coefficient
1 GDP 0.9285
2 UDP 0.9077
3 FZT 0.9067
4 8OD 0.9041
5 FZQ 0.8975
6 FZK 0.8957
7 5GP 0.8843
8 DAT 0.8839
9 GNH 0.8801
10 IMP 0.8747
11 ADP AF3 0.8739
12 GDP MG 0.8726
13 GNP 0.8710
14 DGI 0.8668
15 IMU 0.8646
16 GCP 0.8612
17 GTP 0.8580
18 3AT 0.8521
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3HXU; Ligand: A5A; Similar sites found with APoc: 2
This union binding pocket(no: 1) in the query (biounit: 3hxu.bio1) has 24 residues
No: Leader PDB Ligand Sequence Similarity
1 3G1Z AMP 2.76074
2 3G1Z AMP 2.76074
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