Receptor
PDB id Resolution Class Description Source Keywords
3HXY 2.27 Å EC: 6.1.1.7 CRYSTAL STRUCTURE OF CATALYTIC FRAGMENT OF E. COLI ALARS IN WITH AMPPCP, ALA-AMP AND PCP 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
5AL A:442;
Valid;
none;
submit data
418.299 C13 H19 N6 O8 P C[C@@...
ACP A:444;
Valid;
none;
submit data
505.208 C11 H18 N5 O12 P3 c1nc(...
BME A:450;
Invalid;
none;
submit data
78.133 C2 H6 O S C(CS)...
HED A:449;
Invalid;
none;
submit data
154.251 C4 H10 O2 S2 C(CSS...
MDN A:443;
Invalid;
none;
submit data
176.002 C H6 O6 P2 C(P(=...
MG A:445;
A:446;
A:447;
A:448;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
none;
submit data
24.305 Mg [Mg+2...
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: 5AL; Similar ligands found: 421
No: Ligand ECFP6 Tc MDL keys Tc
1 5AL 1 1
2 8LH 0.873418 0.972603
3 8QN 0.841463 1
4 SRP 0.82716 0.945946
5 KG4 0.807692 0.958904
6 CA0 0.794872 0.958904
7 AMO 0.788235 0.945946
8 PAJ 0.788235 0.922078
9 8LQ 0.785714 0.972603
10 ME8 0.772727 0.898734
11 4AD 0.767442 0.933333
12 QA7 0.764706 0.959459
13 LAD 0.761364 0.897436
14 8LE 0.759036 0.959459
15 A2D 0.753247 0.931507
16 NB8 0.752809 0.909091
17 PTJ 0.752809 0.934211
18 AN2 0.7375 0.918919
19 BA3 0.734177 0.931507
20 M33 0.728395 0.945205
21 FA5 0.728261 0.945946
22 ADP 0.725 0.931507
23 B4P 0.725 0.931507
24 AP5 0.725 0.931507
25 DLL 0.719101 0.972222
26 AT4 0.716049 0.894737
27 TXA 0.714286 0.972603
28 AMP 0.714286 0.930556
29 A 0.714286 0.930556
30 PRX 0.710843 0.906667
31 45A 0.708861 0.931507
32 ABM 0.708861 0.931507
33 ADX 0.707317 0.839506
34 HEJ 0.698795 0.931507
35 ATP 0.698795 0.931507
36 ACP 0.698795 0.906667
37 50T 0.698795 0.893333
38 OOB 0.696629 0.972222
39 YLP 0.693878 0.876543
40 AR6 0.690476 0.958333
41 AQP 0.690476 0.931507
42 APR 0.690476 0.958333
43 5FA 0.690476 0.931507
44 DAL AMP 0.685393 0.972222
45 PR8 0.684783 0.886076
46 AMP MG 0.683544 0.916667
47 AGS 0.682353 0.883117
48 AD9 0.682353 0.906667
49 00A 0.681319 0.921053
50 AHX 0.681319 0.884615
51 9ZD 0.677778 0.946667
52 9ZA 0.677778 0.946667
53 1ZZ 0.677419 0.898734
54 SON 0.674699 0.945946
55 3UK 0.673913 0.958904
56 YLB 0.673267 0.876543
57 YLC 0.673267 0.898734
58 AP2 0.670732 0.894737
59 A12 0.670732 0.894737
60 ANP 0.666667 0.906667
61 ACQ 0.666667 0.906667
62 WAQ 0.666667 0.921053
63 B5V 0.666667 0.945946
64 TYM 0.663366 0.945946
65 SRA 0.6625 0.881579
66 B5Y 0.65625 0.959459
67 B5M 0.65625 0.959459
68 OAD 0.655914 0.986111
69 A1R 0.652174 0.871795
70 ATF 0.651685 0.894737
71 GAP 0.647727 0.932432
72 AYB 0.647619 0.865854
73 AU1 0.647059 0.906667
74 9SN 0.645833 0.909091
75 6YZ 0.644444 0.906667
76 4UV 0.642857 0.933333
77 3OD 0.642105 0.986111
78 5SV 0.641304 0.860759
79 V2G 0.640449 0.909091
80 9X8 0.638298 0.933333
81 YLA 0.638095 0.853659
82 HQG 0.637363 0.945205
83 ADP MG 0.635294 0.930556
84 ADP BEF 0.635294 0.930556
85 A5A 0.633333 0.841463
86 XAH 0.632653 0.851852
87 APC 0.632184 0.894737
88 A22 0.630435 0.918919
89 4UU 0.63 0.933333
90 T99 0.629214 0.894737
91 TAT 0.629214 0.894737
92 JNT 0.62766 0.906667
93 FYA 0.625 0.893333
94 RBY 0.625 0.92
95 ADV 0.625 0.92
96 25A 0.623656 0.931507
97 OZV 0.623656 0.931507
98 4UW 0.621359 0.922078
99 ADQ 0.617021 0.932432
100 A3R 0.617021 0.871795
101 TSB 0.612903 0.831325
102 48N 0.61165 0.934211
103 YLY 0.607143 0.865854
104 ADP PO3 0.606742 0.930556
105 APC MG 0.606742 0.905405
106 ATP MG 0.606742 0.930556
107 VMS 0.602151 0.821429
108 54H 0.602151 0.821429
109 LAQ 0.601942 0.875
110 BEF ADP 0.6 0.905405
111 GA7 0.598039 0.894737
112 DQV 0.592233 0.945205
113 BIS 0.591837 0.871795
114 LMS 0.590361 0.817073
115 KMQ 0.59 0.945946
116 MYR AMP 0.585859 0.875
117 25L 0.585859 0.918919
118 IOT 0.583333 0.843373
119 LSS 0.583333 0.793103
120 ANP MG 0.580645 0.918919
121 VO4 ADP 0.580645 0.906667
122 ALF ADP 0.580645 0.858974
123 AP0 0.579439 0.884615
124 53H 0.578947 0.811765
125 MAP 0.578947 0.883117
126 N0B 0.577586 0.853659
127 NAI 0.575472 0.896104
128 TXD 0.575472 0.896104
129 SSA 0.574468 0.790698
130 G3A 0.572816 0.884615
131 OMR 0.570093 0.8875
132 TXE 0.570093 0.896104
133 52H 0.568421 0.811765
134 5AS 0.568182 0.790698
135 F2R 0.567568 0.853659
136 G5P 0.567308 0.884615
137 AFH 0.567308 0.873418
138 ARG AMP 0.567308 0.841463
139 L3W 0.564815 0.92
140 5CA 0.5625 0.790698
141 GTA 0.561905 0.875
142 NAX 0.560748 0.8625
143 DND 0.560748 0.945946
144 6V0 0.560748 0.884615
145 2A5 0.56044 0.857143
146 XYA 0.558442 0.808219
147 RAB 0.558442 0.808219
148 ADN 0.558442 0.808219
149 AOC 0.55814 0.810811
150 5CD 0.556962 0.794521
151 LEU LMS 0.555556 0.781609
152 80F 0.552632 0.853659
153 7MD 0.552381 0.875
154 DSZ 0.55102 0.811765
155 COD 0.548673 0.823529
156 G5A 0.548387 0.790698
157 TAD 0.54717 0.873418
158 NVA LMS 0.545455 0.784091
159 CNA 0.544643 0.92
160 JB6 0.544554 0.871795
161 5N5 0.544304 0.783784
162 BT5 0.54386 0.843373
163 ADP BMA 0.54 0.906667
164 M24 0.538462 0.886076
165 A4D 0.5375 0.783784
166 EP4 0.536585 0.766234
167 T5A 0.535714 0.853659
168 7D5 0.535714 0.842105
169 NSS 0.535354 0.790698
170 KAA 0.534653 0.764045
171 GSU 0.534653 0.811765
172 D4F 0.533898 0.875
173 AMP DBH 0.533333 0.881579
174 5X8 0.532609 0.8
175 UP5 0.53211 0.907895
176 8X1 0.530612 0.764045
177 M2T 0.53012 0.746835
178 DTA 0.53012 0.776316
179 9K8 0.529412 0.764045
180 3DH 0.529412 0.786667
181 NAQ 0.529412 0.909091
182 7D3 0.52809 0.844156
183 AHZ 0.527778 0.875
184 ALF ADP 3PG 0.527273 0.873418
185 AF3 ADP 3PG 0.527273 0.873418
186 A3D 0.525862 0.958904
187 SMM 0.525773 0.738095
188 MTA 0.52381 0.786667
189 YSA 0.52381 0.790698
190 LPA AMP 0.522936 0.851852
191 UPA 0.522523 0.896104
192 4TC 0.522523 0.884615
193 7MC 0.522523 0.876543
194 A3P 0.522222 0.930556
195 ADJ 0.522124 0.841463
196 NAD 0.521739 0.945205
197 7D4 0.521739 0.844156
198 ATR 0.521277 0.90411
199 PAP 0.521277 0.917808
200 SA8 0.521277 0.7625
201 EEM 0.520833 0.743902
202 P5A 0.519608 0.755556
203 A4P 0.517857 0.811765
204 SFG 0.516129 0.786667
205 H1Q 0.516129 0.891892
206 ATP A 0.514286 0.917808
207 ATP A A A 0.514286 0.917808
208 6RE 0.511364 0.728395
209 SAM 0.510417 0.743902
210 139 0.508772 0.8625
211 NAE 0.508333 0.933333
212 3AM 0.505747 0.890411
213 A2P 0.505495 0.916667
214 ITT 0.505376 0.878378
215 PPS 0.505155 0.817073
216 6AD 0.505155 0.873418
217 A2R 0.50505 0.945205
218 DZD 0.504274 0.873418
219 EAD 0.504065 0.886076
220 ZID 0.5 0.932432
221 SAI 0.5 0.769231
222 ARU 0.5 0.82716
223 SAH 0.5 0.779221
224 NWW 0.5 0.75
225 A3T 0.5 0.835616
226 8PZ 0.5 0.790698
227 J7C 0.5 0.7375
228 BTX 0.495726 0.831325
229 NAD IBO 0.495575 0.931507
230 NAD TDB 0.495575 0.931507
231 AR6 AR6 0.495413 0.931507
232 S7M 0.494949 0.743902
233 S4M 0.494505 0.678161
234 6MZ 0.494505 0.917808
235 FB0 0.492188 0.795455
236 J4G 0.490385 0.933333
237 MAO 0.48913 0.771084
238 P1H 0.488189 0.864198
239 WSA 0.486726 0.8
240 HFD 0.484536 0.883117
241 JSQ 0.484536 0.883117
242 IMO 0.483516 0.890411
243 A3N 0.483516 0.753247
244 NAJ PZO 0.483333 0.860759
245 ZAS 0.483146 0.75641
246 AMP NAD 0.483051 0.945205
247 KOY 0.482143 0.84
248 GEK 0.480392 0.772152
249 6IA 0.479592 0.82716
250 V3L 0.479592 0.958333
251 A3S 0.478723 0.8
252 GJV 0.478261 0.719512
253 2AM 0.477273 0.878378
254 NDE 0.476562 0.92
255 0UM 0.475728 0.753086
256 NO7 0.475248 0.87013
257 5AD 0.475 0.760563
258 7C5 0.472727 0.831169
259 A3G 0.472527 0.789474
260 NEC 0.472527 0.76
261 DSH 0.472527 0.716049
262 62X 0.471154 0.717647
263 2SA 0.47 0.92
264 O02 0.469388 0.860759
265 CUU 0.46875 0.905405
266 2VA 0.46875 0.813333
267 B1U 0.46789 0.747253
268 NAJ PYZ 0.467742 0.819277
269 K15 0.466667 0.73494
270 NA7 0.466667 0.894737
271 3AT 0.464646 0.905405
272 A7D 0.463158 0.766234
273 NJP 0.462185 0.907895
274 OVE 0.461538 0.844156
275 NWQ 0.460674 0.753425
276 FNK 0.459854 0.795455
277 A5D 0.459184 0.776316
278 MHZ 0.458333 0.709302
279 4TA 0.458333 0.841463
280 0WD 0.458333 0.884615
281 NDC 0.458015 0.884615
282 SXZ 0.457944 0.765432
283 8Q2 0.456897 0.764045
284 AV2 0.455446 0.855263
285 SO8 0.454545 0.802632
286 DAT 0.453608 0.844156
287 38V 0.452381 0.851852
288 Y3J 0.452381 0.716216
289 AVV 0.451923 0.860759
290 QXP 0.451923 0.755814
291 4YB 0.451327 0.793103
292 7D7 0.451219 0.733333
293 FDA 0.451128 0.823529
294 V47 0.45098 0.821918
295 DTP 0.45 0.844156
296 AMZ 0.449438 0.878378
297 C2R 0.449438 0.891892
298 6FA 0.447761 0.853659
299 AAT 0.445545 0.698795
300 K3K 0.445455 0.769231
301 NDP 0.445378 0.884615
302 NVA 2AD 0.444444 0.772152
303 PGS 0.443299 0.825
304 GGZ 0.442308 0.792683
305 71V 0.442105 0.848101
306 TXP 0.441667 0.884615
307 NZQ 0.441667 0.873418
308 LQJ 0.441441 0.905405
309 FAD 0.441176 0.864198
310 FAS 0.441176 0.864198
311 SFD 0.441176 0.744681
312 N5O 0.44086 0.753247
313 KB1 0.440367 0.731707
314 6C6 0.44 0.846154
315 VRT 0.44 0.782051
316 QXG 0.439252 0.747126
317 KXW 0.438596 0.740741
318 KH3 0.438596 0.72619
319 ODP 0.438017 0.873418
320 K3E 0.4375 0.759494
321 649 0.435897 0.755556
322 R2V 0.435185 0.755814
323 3NZ 0.435185 0.794872
324 NPW 0.433333 0.851852
325 ETB 0.432 0.823529
326 DCA 0.432 0.813953
327 N5A 0.431579 0.727273
328 OZP 0.431034 0.7625
329 N6P 0.429907 0.876712
330 K2H 0.429907 0.746835
331 62F 0.428571 0.851852
332 KYE 0.428571 0.72619
333 D3Y 0.428571 0.779221
334 COS 0.426357 0.795455
335 Z5A 0.426357 0.811765
336 A6D 0.425926 0.714286
337 PO4 PO4 A A A A PO4 0.425926 0.890411
338 DA 0.425532 0.842105
339 D5M 0.425532 0.842105
340 FAY 0.425532 0.875
341 COA 0.425197 0.813953
342 0T1 0.425197 0.813953
343 P5F 0.424658 0.835294
344 S8M 0.424528 0.75
345 6K6 0.424528 0.891892
346 NIA 0.423913 0.790123
347 RFL 0.422535 0.833333
348 K2K 0.422018 0.707317
349 YZS 0.421053 0.721649
350 KGP 0.421053 0.721649
351 FAI 0.421053 0.878378
352 AAM 0.421053 0.930556
353 Q34 0.420168 0.705882
354 F2N 0.418919 0.804598
355 7DD 0.418367 0.917808
356 K2R 0.418182 0.893333
357 DAL FAD PER 0.416107 0.777778
358 DG1 0.415385 0.884615
359 CAO 0.415385 0.786517
360 1DG 0.415385 0.884615
361 AMX 0.415385 0.823529
362 30N 0.415385 0.744681
363 KY2 0.415094 0.702381
364 V1N 0.412281 0.931507
365 SCO 0.412214 0.835294
366 NA0 0.412214 0.945946
367 CMX 0.412214 0.835294
368 Q2P 0.41129 0.705882
369 XNP 0.41129 0.839506
370 9JJ 0.410959 0.851852
371 7RP 0.410526 0.888889
372 MCD 0.410448 0.816092
373 HZ2 0.410256 0.743902
374 FCX 0.409091 0.806818
375 26A 0.409091 0.753247
376 ACO 0.409091 0.786517
377 FAM 0.409091 0.795455
378 AIR 0.409091 0.863014
379 LCV 0.408759 0.731959
380 SO5 0.408759 0.731959
381 F0P 0.408333 0.7625
382 Q2M 0.408333 0.722892
383 NX8 0.407767 0.707317
384 DDS 0.407767 0.818182
385 NAP 0.407692 0.932432
386 KYB 0.407407 0.702381
387 CO6 0.407407 0.795455
388 RGT 0.40708 0.92
389 FA9 0.406667 0.853659
390 HAX 0.406015 0.795455
391 7DT 0.405941 0.917808
392 O05 0.405405 0.790698
393 ANZ 0.405172 0.768293
394 APU 0.404959 0.883117
395 J7V 0.40458 0.845238
396 2MC 0.404412 0.76087
397 NAD BBN 0.404255 0.831325
398 GNH 0.403846 0.871795
399 K3H 0.403509 0.740741
400 K2W 0.403509 0.710843
401 EU9 0.403361 0.715909
402 HY8 0.403361 0.743902
403 FYN 0.402985 0.813953
404 3KK 0.402985 0.795455
405 KY5 0.401786 0.716049
406 PLP AAD 0.401575 0.744444
407 SLU 0.401575 0.781609
408 N01 0.401575 0.945205
409 7L1 0.401515 0.786517
410 A1S 0.40146 0.795455
411 IVC 0.40146 0.804598
412 3HC 0.40146 0.804598
413 FAJ 0.401316 0.843373
414 COK 0.4 0.795455
415 101 0.4 0.842105
416 N37 0.4 0.769231
417 SOP 0.4 0.795455
418 OXK 0.4 0.816092
419 NMN AMP PO4 0.4 0.883117
420 CA6 0.4 0.721649
421 NHD 0.4 0.918919
Ligand no: 2; Ligand: ACP; Similar ligands found: 424
No: Ligand ECFP6 Tc MDL keys Tc
1 ACP 1 1
2 ACQ 0.866667 1
3 A2D 0.857143 0.945205
4 6YZ 0.833333 1
5 BA3 0.833333 0.945205
6 B4P 0.821918 0.945205
7 AP5 0.821918 0.945205
8 ADP 0.821918 0.972222
9 AT4 0.810811 0.933333
10 AN2 0.810811 0.958904
11 A12 0.808219 0.986301
12 AP2 0.808219 0.986301
13 M33 0.8 0.932432
14 HEJ 0.789474 0.972222
15 ATP 0.789474 0.972222
16 AR6 0.779221 0.945205
17 5FA 0.779221 0.972222
18 APR 0.779221 0.945205
19 AQP 0.779221 0.972222
20 AGS 0.769231 0.921053
21 AD9 0.769231 0.945946
22 AMP 0.763889 0.944444
23 A 0.763889 0.944444
24 APC 0.75641 0.986301
25 ADX 0.753247 0.851852
26 CA0 0.753247 0.92
27 ANP 0.75 0.945946
28 KG4 0.74359 0.92
29 50T 0.74359 0.932432
30 PRX 0.734177 0.87013
31 ABM 0.733333 0.893333
32 45A 0.733333 0.893333
33 ATF 0.731707 0.933333
34 AMP MG 0.72973 0.90411
35 HQG 0.714286 0.958904
36 SRA 0.706667 0.894737
37 A22 0.705882 0.958904
38 RBY 0.703704 0.959459
39 ADV 0.703704 0.959459
40 5AL 0.698795 0.906667
41 8LE 0.698795 0.871795
42 ADP BEF 0.696203 0.917808
43 ADP MG 0.696203 0.917808
44 A3R 0.689655 0.909091
45 ADQ 0.689655 0.92
46 A1R 0.689655 0.909091
47 AU1 0.6875 0.945946
48 T99 0.686747 0.933333
49 TAT 0.686747 0.933333
50 APC MG 0.682927 0.918919
51 SRP 0.682353 0.907895
52 8LH 0.682353 0.883117
53 JNT 0.681818 0.945946
54 OAD 0.674157 0.92
55 9X8 0.674157 0.896104
56 4TC 0.673469 0.922078
57 4AD 0.670455 0.921053
58 AMO 0.670455 0.933333
59 8LQ 0.666667 0.907895
60 QA7 0.666667 0.871795
61 00A 0.662921 0.860759
62 ADP PO3 0.662651 0.917808
63 ATP MG 0.662651 0.917808
64 3OD 0.659341 0.92
65 BIS 0.659341 0.909091
66 OOB 0.659091 0.906667
67 5SV 0.659091 0.82716
68 25A 0.659091 0.945205
69 8QN 0.659091 0.906667
70 OZV 0.659091 0.945205
71 BEF ADP 0.654762 0.893333
72 SON 0.654321 0.933333
73 25L 0.652174 0.958904
74 PAJ 0.651685 0.8625
75 AHX 0.644444 0.897436
76 DLL 0.644444 0.906667
77 TXA 0.641304 0.907895
78 V2G 0.639535 0.897436
79 KMQ 0.638298 0.907895
80 3UK 0.637363 0.894737
81 VO4 ADP 0.632184 0.92
82 ANP MG 0.632184 0.906667
83 ALF ADP 0.632184 0.848101
84 B5V 0.630435 0.883117
85 PR8 0.630435 0.851852
86 LAD 0.630435 0.8625
87 WAQ 0.630435 0.884615
88 MAP 0.629214 0.921053
89 LMS 0.628205 0.807229
90 GAP 0.627907 0.87013
91 ME8 0.623656 0.841463
92 1ZZ 0.623656 0.819277
93 PTJ 0.623656 0.873418
94 NB8 0.623656 0.897436
95 FYA 0.623656 0.906667
96 UP5 0.62 0.896104
97 G3A 0.618557 0.897436
98 AFH 0.612245 0.886076
99 G5P 0.612245 0.897436
100 9SN 0.610526 0.85
101 DQV 0.606061 0.932432
102 GTA 0.606061 0.864198
103 9ZA 0.604396 0.884615
104 9ZD 0.604396 0.884615
105 B5M 0.604167 0.871795
106 FA5 0.604167 0.907895
107 B5Y 0.604167 0.871795
108 TXD 0.60396 0.884615
109 XAH 0.597938 0.841463
110 RAB 0.597222 0.821918
111 ADN 0.597222 0.821918
112 XYA 0.597222 0.821918
113 GA7 0.59596 0.907895
114 48N 0.594059 0.897436
115 DAL AMP 0.593407 0.881579
116 2A5 0.593023 0.92
117 AOC 0.592593 0.8
118 4UV 0.591837 0.871795
119 DND 0.588235 0.907895
120 NAI 0.588235 0.884615
121 6V0 0.588235 0.873418
122 NAX 0.588235 0.875
123 PAP 0.586207 0.958333
124 ATR 0.586207 0.944444
125 ADP BMA 0.585106 0.894737
126 LAQ 0.584158 0.819277
127 5AS 0.583333 0.761364
128 TXE 0.582524 0.884615
129 OMR 0.582524 0.831325
130 5N5 0.581081 0.797297
131 4UU 0.58 0.871795
132 7D3 0.578313 0.881579
133 AP0 0.576923 0.873418
134 L3W 0.576923 0.907895
135 A4D 0.573333 0.797297
136 5CD 0.573333 0.783784
137 JB6 0.572917 0.884615
138 4UW 0.572816 0.839506
139 A4P 0.571429 0.823529
140 CNA 0.570093 0.907895
141 ITT 0.569767 0.917808
142 7D4 0.569767 0.881579
143 A2R 0.565217 0.958904
144 M2T 0.564103 0.716049
145 YLP 0.563107 0.821429
146 O02 0.561798 0.947368
147 T5A 0.560748 0.843373
148 ADJ 0.560748 0.831325
149 139 0.560748 0.851852
150 TAD 0.558824 0.910256
151 ATP A A A 0.555556 0.905405
152 ATP A 0.555556 0.905405
153 A3P 0.552941 0.944444
154 TYM 0.552381 0.907895
155 IOT 0.551402 0.833333
156 EP4 0.551282 0.734177
157 MYR AMP 0.55102 0.797619
158 F2R 0.550459 0.865854
159 7D5 0.55 0.855263
160 80F 0.54955 0.843373
161 A3D 0.54955 0.894737
162 GCP 0.548387 0.922078
163 YLC 0.54717 0.841463
164 YLB 0.54717 0.821429
165 UPA 0.54717 0.884615
166 COD 0.545455 0.813953
167 H1Q 0.545455 0.88
168 NAD 0.545455 0.906667
169 JSQ 0.544444 0.921053
170 G5A 0.544444 0.781609
171 HFD 0.544444 0.921053
172 DTA 0.544304 0.766234
173 3DH 0.54321 0.753247
174 DZD 0.540541 0.910256
175 AHZ 0.538462 0.797619
176 MTA 0.5375 0.753247
177 3AM 0.536585 0.90411
178 A2P 0.534884 0.930556
179 AR6 AR6 0.533981 0.893333
180 PPS 0.532609 0.851852
181 6AD 0.532609 0.886076
182 YLA 0.53211 0.821429
183 AMP DBH 0.529412 0.87013
184 AYB 0.527273 0.811765
185 A5A 0.526882 0.788235
186 TSB 0.526316 0.8
187 6RE 0.52381 0.7625
188 S4M 0.523256 0.670455
189 38V 0.521368 0.911392
190 SSA 0.521277 0.802326
191 NA7 0.520408 0.959459
192 7MD 0.519231 0.864198
193 ARG AMP 0.519231 0.831325
194 LPA AMP 0.518868 0.797619
195 BTX 0.517857 0.843373
196 NAE 0.517241 0.871795
197 52H 0.515789 0.761364
198 VMS 0.515789 0.770115
199 NO7 0.515789 0.907895
200 54H 0.515789 0.770115
201 BT5 0.513274 0.833333
202 NAQ 0.512821 0.85
203 ZAS 0.511905 0.746835
204 A3N 0.511628 0.766234
205 IMO 0.511628 0.90411
206 J7C 0.511628 0.772152
207 CUU 0.511111 0.972222
208 AV2 0.510638 0.893333
209 53H 0.510417 0.761364
210 5CA 0.510417 0.802326
211 8X1 0.510417 0.755556
212 ARU 0.510204 0.839506
213 AF3 ADP 3PG 0.509259 0.839506
214 ALF ADP 3PG 0.509259 0.839506
215 M24 0.508621 0.829268
216 ZID 0.508475 0.894737
217 2AM 0.506024 0.917808
218 6MZ 0.505747 0.905405
219 V3L 0.505376 0.945205
220 3AT 0.505376 0.972222
221 AVV 0.505155 0.897436
222 NAD TDB 0.504587 0.893333
223 NAD IBO 0.504587 0.893333
224 DSZ 0.5 0.802326
225 EAD 0.5 0.851852
226 MAO 0.5 0.761905
227 NSS 0.5 0.802326
228 P5A 0.5 0.747253
229 DSH 0.5 0.728395
230 LSS 0.5 0.764045
231 YLY 0.495726 0.811765
232 9K8 0.49505 0.698925
233 NVA LMS 0.494949 0.755556
234 DAT 0.494505 0.906667
235 5X8 0.494505 0.766234
236 NWW 0.493671 0.739726
237 D4F 0.491525 0.819277
238 AMP NAD 0.491228 0.881579
239 7MC 0.490909 0.843373
240 LEU LMS 0.49 0.733333
241 SMM 0.489583 0.689655
242 DTP 0.489362 0.906667
243 SAM 0.489362 0.694118
244 7DD 0.488889 0.958333
245 GJV 0.488636 0.753086
246 OVE 0.488372 0.881579
247 5AD 0.486842 0.726027
248 GSU 0.485149 0.781609
249 KAA 0.485149 0.755556
250 P1H 0.483871 0.831325
251 NDE 0.483871 0.907895
252 N0B 0.483333 0.821429
253 A3G 0.482759 0.802632
254 O05 0.480392 0.86747
255 NAJ PZO 0.478632 0.82716
256 SFG 0.478261 0.753247
257 4TA 0.478261 0.809524
258 NDC 0.47619 0.85
259 YSA 0.47619 0.781609
260 FB0 0.47619 0.827586
261 7DT 0.473118 0.958333
262 A7D 0.472527 0.779221
263 J4G 0.470588 0.921053
264 NJP 0.469565 0.921053
265 FDA 0.46875 0.835294
266 SA8 0.468085 0.710843
267 A5D 0.468085 0.766234
268 MHZ 0.467391 0.701149
269 K3K 0.466667 0.782051
270 8PZ 0.466667 0.802326
271 71V 0.466667 0.884615
272 0WD 0.465517 0.897436
273 6FA 0.465116 0.843373
274 GGZ 0.464646 0.804878
275 SAI 0.463158 0.7375
276 SAH 0.463158 0.746835
277 6C6 0.463158 0.883117
278 NAJ PYZ 0.46281 0.788235
279 Y3J 0.4625 0.706667
280 B1U 0.462264 0.72043
281 LQJ 0.462264 0.893333
282 7D7 0.461538 0.723684
283 TXP 0.46087 0.897436
284 PO4 PO4 A A A A PO4 0.460784 0.878378
285 S7M 0.459184 0.694118
286 6IA 0.458333 0.839506
287 DDS 0.458333 0.855263
288 FAD 0.458015 0.853659
289 SFD 0.458015 0.736842
290 FAS 0.458015 0.853659
291 K3E 0.457944 0.772152
292 ODP 0.456897 0.886076
293 A3S 0.456522 0.813333
294 7C5 0.453704 0.797468
295 AAT 0.453608 0.710843
296 EEM 0.453608 0.694118
297 RGT 0.45283 0.933333
298 NPW 0.452174 0.8875
299 NDP 0.452174 0.897436
300 FAY 0.451852 0.864198
301 PGS 0.451613 0.860759
302 KOY 0.45045 0.782051
303 D5M 0.449438 0.88
304 DA 0.449438 0.88
305 NEC 0.449438 0.727273
306 2SA 0.44898 0.933333
307 NIA 0.448276 0.802469
308 NZQ 0.448276 0.910256
309 A3T 0.446809 0.8
310 128 0.446429 0.758621
311 6K6 0.445545 0.905405
312 QXP 0.445545 0.767442
313 GEK 0.445545 0.740741
314 4YB 0.445455 0.764045
315 62F 0.444444 0.864198
316 FNK 0.444444 0.806818
317 V47 0.444444 0.763158
318 AAM 0.444444 0.944444
319 Z5A 0.443548 0.761364
320 WSA 0.442478 0.790698
321 AMZ 0.44186 0.891892
322 C2R 0.44186 0.88
323 PLP AAD 0.441667 0.717391
324 12D 0.441441 0.767442
325 XNP 0.440678 0.851852
326 RFL 0.437956 0.823529
327 62X 0.436893 0.670455
328 N6P 0.436893 0.890411
329 NWQ 0.436782 0.72
330 AIR 0.433735 0.876712
331 N5O 0.433333 0.766234
332 GP3 0.43299 0.897436
333 A6D 0.432692 0.705882
334 QXG 0.432692 0.758621
335 V1N 0.431193 0.893333
336 649 0.429825 0.747253
337 R2V 0.428571 0.767442
338 NA0 0.428571 0.907895
339 GP2 0.428571 0.910256
340 GDP 0.428571 0.896104
341 0UM 0.427184 0.702381
342 KYB 0.427184 0.73494
343 DCA 0.42623 0.825581
344 ETB 0.42623 0.835294
345 8Q2 0.426087 0.775281
346 9JJ 0.425532 0.841463
347 GNH 0.424242 0.884615
348 NAP 0.424 0.92
349 N5A 0.423913 0.74026
350 K2H 0.423077 0.7375
351 PUA 0.422764 0.8625
352 APU 0.422414 0.871795
353 101 0.422222 0.855263
354 K2W 0.422018 0.743902
355 3AD 0.421687 0.808219
356 KY2 0.421569 0.73494
357 FA9 0.42069 0.865854
358 TAP 0.420635 0.884615
359 TM1 0.420561 0.755814
360 P5F 0.41958 0.825581
361 0T1 0.419355 0.825581
362 COA 0.419355 0.825581
363 K15 0.419048 0.686047
364 NYZ 0.418367 0.910256
365 7RP 0.417582 0.902778
366 S8M 0.417476 0.7625
367 NHD 0.416667 0.881579
368 K38 0.416667 0.759494
369 GTP 0.415842 0.896104
370 K2K 0.415094 0.740741
371 FAJ 0.414966 0.833333
372 FCX 0.414062 0.797753
373 KL2 0.413793 0.815789
374 F2N 0.413793 0.816092
375 Q34 0.413793 0.678161
376 7RA 0.413043 0.931507
377 AS 0.413043 0.835443
378 G1R 0.411765 0.884615
379 K2R 0.411215 0.881579
380 SXZ 0.411215 0.714286
381 QQY 0.411111 0.794872
382 ACK 0.411111 0.837838
383 DZ4 0.41 0.883117
384 30N 0.409449 0.755319
385 1DG 0.409449 0.897436
386 DG1 0.409449 0.897436
387 J7V 0.409449 0.813953
388 AMX 0.409449 0.835294
389 CAO 0.409449 0.797753
390 COS 0.409449 0.806818
391 K3H 0.409091 0.731707
392 KYE 0.409091 0.717647
393 NAD BBN 0.408759 0.821429
394 8BR 0.408602 0.883117
395 EO7 0.408602 0.770115
396 9BG 0.408333 0.873418
397 NVA 2AD 0.408163 0.7625
398 9GM 0.407767 0.873418
399 D3Y 0.407767 0.792208
400 GSP 0.407767 0.851852
401 G2P 0.407767 0.910256
402 GNP 0.407767 0.873418
403 KY5 0.407407 0.728395
404 CC5 0.407407 0.819444
405 KB1 0.407407 0.702381
406 N01 0.406504 0.881579
407 SCO 0.40625 0.825581
408 CMX 0.40625 0.825581
409 HDV 0.405941 0.87013
410 Q2P 0.404959 0.678161
411 2BA 0.404255 0.890411
412 CMP 0.404255 0.876712
413 ACO 0.403101 0.797753
414 FAM 0.403101 0.806818
415 NAD CJ3 0.402878 0.793103
416 2VA 0.402062 0.779221
417 KY8 0.401869 0.731707
418 3NZ 0.401869 0.78481
419 CZF 0.4 0.906667
420 HAX 0.4 0.806818
421 QQX 0.4 0.78481
422 OZP 0.4 0.731707
423 26A 0.4 0.74359
424 NX8 0.4 0.719512
Similar Ligands (3D)
Ligand no: 1; Ligand: 5AL; Similar ligands found: 10
No: Ligand Similarity coefficient
1 GDP 0.9252
2 FZT 0.9031
3 FZQ 0.9009
4 FZK 0.8955
5 RUZ 0.8797
6 GNP 0.8746
7 GTP 0.8707
8 GCP 0.8677
9 IDP 0.8644
10 RSN 0.8636
Ligand no: 2; Ligand: ACP; Similar ligands found: 29
No: Ligand Similarity coefficient
1 ADP ALF 0.9672
2 ALF GDP 0.9574
3 GDP ALF 0.9543
4 GDP BEF 0.9527
5 ADP AF3 0.9456
6 GDP AF3 0.9455
7 BEF GDP 0.9450
8 DBG 0.9389
9 UTP 0.9261
10 GDP MG 0.9218
11 MGT 0.9160
12 DGT 0.9114
13 MGP 0.9094
14 MGO 0.9077
15 TTP 0.9066
16 CTP 0.9009
17 Y9Z 0.9008
18 ADP VO4 0.8876
19 DCP 0.8847
20 GAV 0.8811
21 UNP 0.8752
22 2KH 0.8740
23 GH3 0.8712
24 DGI 0.8664
25 MOD 0.8652
26 IDP 0.8650
27 DUT 0.8592
28 M7G 0.8562
29 DUP 0.8558
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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