Receptor
PDB id Resolution Class Description Source Keywords
3NEM 1.89 Å EC: 6.1.1.12 ASPARTYL-TRNA SYNTHETASE COMPLEXED WITH ASPARTYL ADENYLATE THERMOCOCCUS KODAKARENSIS ROSSMANN FOLD OB FOLD LIGASE
Ref.: CRYSTAL STRUCTURE OF ASPARTYL-TRNA SYNTHETASE FROM PYROCOCCUS KODAKARAENSIS KOD: ARCHAEON SPECIFICITY CATALYTIC MECHANISM OF ADENYLATE FORMATION EMBO J. V. 17 5227 1998
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
AMO A:439;
Valid;
none;
submit data
462.309 C14 H19 N6 O10 P c1nc(...
ATP B:1039;
Valid;
none;
submit data
507.181 C10 H16 N5 O13 P3 c1nc(...
MG B:1040;
B:1041;
B:1042;
Part of Protein;
Part of Protein;
Part of Protein;
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
3NEM 1.89 Å EC: 6.1.1.12 ASPARTYL-TRNA SYNTHETASE COMPLEXED WITH ASPARTYL ADENYLATE THERMOCOCCUS KODAKARENSIS ROSSMANN FOLD OB FOLD LIGASE
Ref.: CRYSTAL STRUCTURE OF ASPARTYL-TRNA SYNTHETASE FROM PYROCOCCUS KODAKARAENSIS KOD: ARCHAEON SPECIFICITY CATALYTIC MECHANISM OF ADENYLATE FORMATION EMBO J. V. 17 5227 1998
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 1B8A - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
2 3NEL - ASP C4 H7 N O4 C([C@@H](C....
3 3NEM - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
70% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 1B8A - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
2 3NEL - ASP C4 H7 N O4 C([C@@H](C....
3 3NEM - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
50% Homology Family (7)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 2XTI - NB8 C14 H20 N7 O10 P c1nc(c2c(n....
2 2XGT - NSS C14 H21 N8 O8 S c1nc(c2c(n....
3 1B8A - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
4 3NEL - ASP C4 H7 N O4 C([C@@H](C....
5 3NEM - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
6 1X54 - 4AD C14 H21 N7 O9 P c1nc(c2c(n....
7 1X55 - NSS C14 H21 N8 O8 S c1nc(c2c(n....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: AMO; Similar ligands found: 363
No: Ligand ECFP6 Tc MDL keys Tc
1 AMO 1 1
2 SRP 0.833333 0.972973
3 NB8 0.820225 0.960526
4 5AL 0.788235 0.945946
5 LAD 0.769231 0.923077
6 ME8 0.76087 0.9
7 8LH 0.75 0.921053
8 KG4 0.75 0.959459
9 8QN 0.744444 0.945946
10 CA0 0.738095 0.959459
11 FA5 0.736842 0.972973
12 4AD 0.736264 0.986486
13 PAJ 0.717391 0.898734
14 8LQ 0.714286 0.946667
15 A2D 0.698795 0.932432
16 QA7 0.695652 0.909091
17 8LE 0.688889 0.909091
18 PTJ 0.6875 0.886076
19 YLP 0.686275 0.878049
20 AN2 0.686047 0.92
21 BA3 0.682353 0.932432
22 WAQ 0.677083 0.922078
23 ADP 0.674419 0.932432
24 B4P 0.674419 0.932432
25 AP5 0.674419 0.932432
26 TYM 0.673077 0.972973
27 ACP 0.670455 0.933333
28 YLC 0.666667 0.9
29 AT4 0.666667 0.896104
30 YLB 0.666667 0.878049
31 AMP 0.662651 0.905405
32 A 0.662651 0.905405
33 ADX 0.659091 0.841463
34 M33 0.659091 0.92
35 AHX 0.65625 0.935065
36 DLL 0.65625 0.945946
37 TXA 0.653061 0.946667
38 OOB 0.652632 0.945946
39 ATP 0.651685 0.932432
40 HEJ 0.651685 0.932432
41 50T 0.651685 0.894737
42 YLA 0.648148 0.878049
43 5FA 0.644444 0.932432
44 PRX 0.644444 0.858974
45 AQP 0.644444 0.932432
46 AR6 0.644444 0.958904
47 APR 0.644444 0.958904
48 AP2 0.643678 0.921053
49 A12 0.643678 0.921053
50 PR8 0.642857 0.911392
51 AYB 0.642202 0.86747
52 ANP 0.641304 0.907895
53 45A 0.639535 0.881579
54 ABM 0.639535 0.881579
55 00A 0.639175 0.897436
56 AD9 0.637363 0.907895
57 AGS 0.637363 0.884615
58 AMP MG 0.635294 0.891892
59 V2G 0.634409 0.910256
60 3UK 0.632653 0.933333
61 XAH 0.627451 0.876543
62 B5V 0.626263 0.921053
63 ACQ 0.623656 0.933333
64 AU1 0.622222 0.907895
65 1ZZ 0.62 0.853659
66 SRA 0.616279 0.858974
67 A1R 0.612245 0.922078
68 SON 0.611111 0.946667
69 ATF 0.610526 0.896104
70 7MD 0.609524 0.924051
71 DAL AMP 0.608247 0.92
72 9SN 0.607843 0.886076
73 GAP 0.606383 0.907895
74 6YZ 0.604167 0.933333
75 3OD 0.60396 0.959459
76 YLY 0.603448 0.86747
77 9ZA 0.602041 0.897436
78 9ZD 0.602041 0.897436
79 B5Y 0.601942 0.909091
80 B5M 0.601942 0.909091
81 OAD 0.6 0.959459
82 HQG 0.597938 0.945946
83 DSZ 0.59596 0.857143
84 ADP BEF 0.593407 0.905405
85 ADP MG 0.593407 0.905405
86 A22 0.591837 0.92
87 APC 0.591398 0.921053
88 4UV 0.590476 0.909091
89 JNT 0.59 0.933333
90 T99 0.589474 0.896104
91 TAT 0.589474 0.896104
92 N0B 0.588235 0.878049
93 FYA 0.588235 0.92
94 5SV 0.585859 0.817073
95 OZV 0.585859 0.932432
96 25A 0.585859 0.906667
97 RBY 0.585106 0.946667
98 ADV 0.585106 0.946667
99 9X8 0.584158 0.909091
100 A3R 0.58 0.922078
101 ADQ 0.58 0.933333
102 4UU 0.579439 0.909091
103 LAQ 0.568807 0.853659
104 APC MG 0.568421 0.881579
105 ADP PO3 0.568421 0.905405
106 ATP MG 0.568421 0.905405
107 IOT 0.566372 0.86747
108 48N 0.563636 0.935065
109 BEF ADP 0.5625 0.881579
110 ANP MG 0.561224 0.894737
111 MAP 0.56 0.884615
112 4UW 0.558559 0.875
113 BIS 0.557692 0.873418
114 25L 0.552381 0.92
115 F2R 0.551724 0.901235
116 80F 0.550847 0.901235
117 LMS 0.550562 0.797619
118 ALF ADP 0.545455 0.8375
119 VO4 ADP 0.545455 0.883117
120 DQV 0.545455 0.945946
121 NAI 0.544643 0.897436
122 DND 0.544643 0.946667
123 TXD 0.544643 0.897436
124 KMQ 0.542056 0.921053
125 G3A 0.541284 0.886076
126 SSA 0.54 0.835294
127 TXE 0.539823 0.897436
128 MYR AMP 0.537736 0.831325
129 GA7 0.536364 0.896104
130 G5P 0.536364 0.886076
131 AFH 0.536364 0.898734
132 ARG AMP 0.536364 0.865854
133 7MC 0.535088 0.901235
134 L3W 0.535088 0.921053
135 GSU 0.533333 0.835294
136 5X8 0.53125 0.826667
137 NAX 0.530973 0.911392
138 6V0 0.530973 0.886076
139 G5A 0.530612 0.813953
140 A5A 0.53 0.8
141 TSB 0.529412 0.811765
142 BT5 0.529412 0.86747
143 5CA 0.529412 0.835294
144 OMR 0.526316 0.865854
145 AP0 0.521739 0.8625
146 AOC 0.521739 0.789474
147 EEM 0.52 0.746988
148 52H 0.519608 0.772727
149 54H 0.519608 0.781609
150 VMS 0.519608 0.781609
151 LSS 0.519231 0.795455
152 RAB 0.518072 0.810811
153 XYA 0.518072 0.810811
154 ADN 0.518072 0.810811
155 TAD 0.517857 0.898734
156 GTA 0.517857 0.853659
157 5CD 0.517647 0.773333
158 5AS 0.515789 0.752809
159 SFG 0.515464 0.813333
160 53H 0.514563 0.772727
161 JB6 0.514019 0.873418
162 M24 0.512195 0.864198
163 2A5 0.510204 0.883117
164 ADP BMA 0.509434 0.907895
165 COD 0.508333 0.847059
166 D4F 0.508065 0.876543
167 5N5 0.505882 0.786667
168 PAP 0.50505 0.918919
169 SA8 0.50505 0.765432
170 NSS 0.504762 0.835294
171 J4G 0.504673 0.96
172 KAA 0.504673 0.786517
173 AMP DBH 0.504505 0.883117
174 UP5 0.504348 0.909091
175 CNA 0.504202 0.946667
176 7D5 0.5 0.820513
177 ATP A A A 0.5 0.893333
178 AHZ 0.5 0.831325
179 2SA 0.5 0.972973
180 ALF ADP 3PG 0.5 0.875
181 AF3 ADP 3PG 0.5 0.875
182 SAI 0.5 0.794872
183 A4D 0.5 0.786667
184 SAH 0.5 0.805195
185 ATP A 0.5 0.893333
186 NAD 0.495868 0.92
187 ADJ 0.495798 0.865854
188 T5A 0.495798 0.878049
189 UPA 0.495726 0.897436
190 4TC 0.495726 0.910256
191 LPA AMP 0.495652 0.831325
192 YSA 0.495495 0.813953
193 LEU LMS 0.495327 0.784091
194 SMM 0.495146 0.741176
195 S7M 0.495146 0.746988
196 7D3 0.494737 0.846154
197 DTA 0.494382 0.75641
198 A4P 0.491525 0.835294
199 PPS 0.490196 0.819277
200 ATR 0.49 0.905405
201 7D4 0.489796 0.846154
202 A3P 0.489583 0.905405
203 A3D 0.487805 0.907895
204 8PZ 0.486486 0.835294
205 NVA LMS 0.485981 0.786517
206 8X1 0.485714 0.786517
207 H1Q 0.484848 0.868421
208 BTX 0.483607 0.855422
209 139 0.483333 0.8875
210 EP4 0.483146 0.725
211 SAM 0.480392 0.746988
212 NAQ 0.480315 0.8625
213 6RE 0.478723 0.753086
214 3DH 0.478261 0.74359
215 M2T 0.477778 0.707317
216 P5A 0.477064 0.777778
217 A2R 0.47619 0.945946
218 ITT 0.474747 0.88
219 A2P 0.474227 0.891892
220 3AM 0.473118 0.866667
221 9K8 0.472727 0.728261
222 MTA 0.472527 0.74359
223 NAE 0.472441 0.884615
224 NAD IBO 0.470588 0.906667
225 NAD TDB 0.470588 0.906667
226 AR6 AR6 0.469565 0.906667
227 EAD 0.469231 0.8875
228 J7C 0.46875 0.7625
229 DZD 0.467742 0.898734
230 NWW 0.465909 0.753425
231 ZID 0.465116 0.907895
232 A3S 0.464646 0.851351
233 6MZ 0.463918 0.868421
234 0UM 0.462963 0.756098
235 WSA 0.462185 0.823529
236 6AD 0.461538 0.851852
237 NAJ PZO 0.460317 0.839506
238 AMP NAD 0.459677 0.92
239 62X 0.458716 0.72093
240 ARU 0.458716 0.807229
241 NAJ PYZ 0.457364 0.8
242 O02 0.456311 0.886076
243 JSQ 0.456311 0.884615
244 HFD 0.456311 0.884615
245 NDE 0.455224 0.896104
246 P1H 0.455224 0.865854
247 K15 0.454545 0.738095
248 GEK 0.453704 0.797468
249 A3N 0.453608 0.75641
250 IMO 0.453608 0.866667
251 ZAS 0.452632 0.759494
252 V3L 0.451923 0.932432
253 GJV 0.44898 0.743902
254 S4M 0.44898 0.681818
255 NO7 0.448598 0.871795
256 FB0 0.448529 0.818182
257 NDC 0.448529 0.8625
258 0WD 0.448 0.886076
259 2AM 0.446809 0.88
260 8Q2 0.446281 0.806818
261 KOY 0.445378 0.818182
262 MAO 0.444444 0.77381
263 B1U 0.443478 0.731183
264 A3G 0.443299 0.84
265 DSH 0.443299 0.740741
266 KB1 0.442478 0.756098
267 FDA 0.442029 0.825581
268 NA7 0.441441 0.921053
269 A3T 0.441176 0.813333
270 CUU 0.441176 0.932432
271 4YB 0.440678 0.816092
272 FNK 0.440559 0.818182
273 V47 0.439252 0.8
274 6IA 0.438095 0.829268
275 3AT 0.438095 0.932432
276 C2R 0.43617 0.893333
277 7C5 0.435897 0.810127
278 A7D 0.435644 0.769231
279 K3K 0.434783 0.772152
280 SXZ 0.433628 0.768293
281 OZP 0.433333 0.7875
282 OVE 0.43299 0.846154
283 A5D 0.432692 0.75641
284 38V 0.431818 0.876543
285 KYE 0.431034 0.75
286 AV2 0.429907 0.857143
287 KXW 0.428571 0.765432
288 NEC 0.428571 0.74026
289 6C6 0.428571 0.871795
290 6FA 0.428571 0.855422
291 NJP 0.428571 0.909091
292 K3E 0.42735 0.7625
293 AVV 0.427273 0.886076
294 QXP 0.427273 0.758621
295 DAT 0.427184 0.894737
296 NIA 0.427083 0.771084
297 5AD 0.425287 0.716216
298 4TA 0.425197 0.843373
299 HZ2 0.425 0.790123
300 3NZ 0.424779 0.820513
301 DTP 0.424528 0.894737
302 NDP 0.424 0.886076
303 Q34 0.422764 0.729412
304 SFD 0.422535 0.747368
305 FAS 0.422535 0.865854
306 FAD 0.422535 0.865854
307 Y3J 0.422222 0.697368
308 AMZ 0.421053 0.88
309 K2R 0.421053 0.894737
310 NZQ 0.420635 0.898734
311 TXP 0.420635 0.886076
312 AAT 0.420561 0.722892
313 7D7 0.420455 0.714286
314 LQJ 0.418803 0.881579
315 GGZ 0.418182 0.795181
316 D3Y 0.418182 0.828947
317 EU9 0.418033 0.738636
318 HY8 0.418033 0.790123
319 MHZ 0.417476 0.712644
320 PGS 0.417476 0.82716
321 ODP 0.417323 0.875
322 P5F 0.417219 0.837209
323 NWQ 0.416667 0.733333
324 KH3 0.416667 0.729412
325 OK8 0.416667 0.92
326 QXG 0.415929 0.75
327 PO4 PO4 A A A A PO4 0.415929 0.866667
328 71V 0.415842 0.85
329 V1N 0.415254 0.906667
330 VRT 0.415094 0.807692
331 RFL 0.414966 0.835294
332 SCO 0.414815 0.858824
333 CMX 0.414815 0.858824
334 649 0.414634 0.777778
335 6K6 0.414414 0.868421
336 N5O 0.414141 0.802632
337 Q2P 0.414062 0.729412
338 2VA 0.413462 0.792208
339 NPW 0.412698 0.9
340 R2V 0.412281 0.758621
341 ETB 0.412214 0.847059
342 DCA 0.412214 0.837209
343 F0P 0.41129 0.7875
344 Q2M 0.41129 0.746988
345 62F 0.410959 0.853659
346 FAY 0.408163 0.876543
347 7DD 0.407767 0.918919
348 COA 0.406015 0.837209
349 0T1 0.406015 0.837209
350 N5A 0.405941 0.776316
351 NVA 2AD 0.40566 0.797468
352 HGG 0.405594 0.83908
353 SLU 0.40458 0.764045
354 A6D 0.403509 0.697674
355 N37 0.403226 0.794872
356 F2N 0.402597 0.827586
357 SO8 0.401869 0.782051
358 S8M 0.401786 0.775
359 Q2V 0.401575 0.756098
360 FCX 0.40146 0.829545
361 CMC 0.4 0.83908
362 D5M 0.4 0.868421
363 DA 0.4 0.868421
Ligand no: 2; Ligand: ATP; Similar ligands found: 489
No: Ligand ECFP6 Tc MDL keys Tc
1 ATP 1 1
2 HEJ 1 1
3 AQP 0.985507 1
4 5FA 0.985507 1
5 AP5 0.927536 0.971831
6 B4P 0.927536 0.971831
7 BA3 0.913043 0.971831
8 ADP 0.9 1
9 A2D 0.884058 0.971831
10 AGS 0.84 0.945946
11 6YZ 0.833333 0.972222
12 AT4 0.810811 0.958904
13 AN2 0.810811 0.985915
14 25L 0.809524 0.985915
15 APR 0.802632 0.971831
16 AR6 0.802632 0.971831
17 M33 0.8 0.958333
18 ACQ 0.794872 0.972222
19 TAT 0.794872 0.958904
20 T99 0.794872 0.958904
21 AD9 0.792208 0.972222
22 ACP 0.789474 0.972222
23 A 0.788732 0.971429
24 AMP 0.788732 0.971429
25 ANP 0.772152 0.972222
26 HQG 0.756098 0.985915
27 CA0 0.753247 0.945205
28 ADX 0.753247 0.873418
29 A22 0.746988 0.985915
30 50T 0.74359 0.958333
31 KG4 0.74359 0.945205
32 PRX 0.734177 0.893333
33 APC 0.734177 0.958904
34 ABM 0.733333 0.917808
35 45A 0.733333 0.917808
36 ATF 0.731707 0.958904
37 7D4 0.730769 0.905405
38 ITT 0.730769 0.943662
39 AMP MG 0.72973 0.929577
40 ADQ 0.729412 0.945205
41 A3R 0.729412 0.907895
42 AP2 0.714286 0.958904
43 A12 0.714286 0.958904
44 A1R 0.709302 0.907895
45 SRA 0.706667 0.918919
46 JNT 0.701149 0.945205
47 5AL 0.698795 0.931507
48 8LE 0.698795 0.894737
49 ADP MG 0.696203 0.943662
50 ADP BEF 0.696203 0.943662
51 JSQ 0.695122 0.945946
52 HFD 0.695122 0.945946
53 9X8 0.693182 0.92
54 OAD 0.693182 0.945205
55 AU1 0.6875 0.972222
56 APC MG 0.682927 0.917808
57 8LH 0.682353 0.906667
58 SRP 0.682353 0.906667
59 G5P 0.680851 0.921053
60 25A 0.678161 0.971831
61 OZV 0.678161 0.971831
62 3OD 0.677778 0.945205
63 4AD 0.670455 0.92
64 G3A 0.670213 0.921053
65 8LQ 0.666667 0.906667
66 QA7 0.666667 0.894737
67 00A 0.662921 0.883117
68 ADP PO3 0.662651 0.943662
69 RBY 0.662651 0.932432
70 ADV 0.662651 0.932432
71 ATP MG 0.662651 0.943662
72 BIS 0.659341 0.933333
73 5SV 0.659091 0.848101
74 OOB 0.659091 0.931507
75 8QN 0.659091 0.931507
76 GTA 0.65625 0.886076
77 KMQ 0.655914 0.932432
78 BEF ADP 0.654762 0.917808
79 UP5 0.653061 0.92
80 AMO 0.651685 0.932432
81 PAJ 0.651685 0.884615
82 VO4 ADP 0.651163 0.945205
83 2A5 0.650602 0.918919
84 MAP 0.647727 0.945946
85 3AT 0.647059 0.971831
86 AHX 0.644444 0.896104
87 DLL 0.644444 0.931507
88 ATR 0.642857 0.971429
89 PAP 0.642857 0.985714
90 PTJ 0.641304 0.896104
91 V2G 0.639535 0.896104
92 7D3 0.6375 0.905405
93 3UK 0.637363 0.918919
94 SON 0.634146 0.932432
95 A4P 0.633663 0.843373
96 ANP MG 0.632184 0.931507
97 ALF ADP 0.632184 0.87013
98 LAD 0.630435 0.860759
99 PR8 0.630435 0.85
100 B5V 0.630435 0.906667
101 WAQ 0.630435 0.883117
102 AFH 0.628866 0.884615
103 LMS 0.628205 0.82716
104 DTP 0.627907 0.905405
105 GAP 0.627907 0.893333
106 TXA 0.623656 0.932432
107 ME8 0.623656 0.839506
108 NB8 0.623656 0.896104
109 1ZZ 0.623656 0.839506
110 FYA 0.623656 0.905405
111 DQV 0.622449 0.958333
112 T5A 0.621359 0.841463
113 XYA 0.619718 0.84507
114 RAB 0.619718 0.84507
115 ADN 0.619718 0.84507
116 DAL AMP 0.611111 0.905405
117 9SN 0.610526 0.871795
118 48N 0.61 0.896104
119 AP0 0.607843 0.896104
120 9ZD 0.604396 0.907895
121 9ZA 0.604396 0.907895
122 B5M 0.604167 0.894737
123 B5Y 0.604167 0.894737
124 FA5 0.604167 0.906667
125 NAX 0.60396 0.873418
126 DND 0.60396 0.932432
127 NAI 0.60396 0.907895
128 6V0 0.60396 0.896104
129 TXD 0.60396 0.907895
130 ADP BMA 0.602151 0.918919
131 A2R 0.6 0.985915
132 OMR 0.598039 0.851852
133 TXE 0.598039 0.907895
134 XAH 0.597938 0.839506
135 7DT 0.593023 0.985714
136 AOC 0.592593 0.821918
137 L3W 0.592233 0.932432
138 4UV 0.591837 0.894737
139 DDS 0.590909 0.878378
140 139 0.590476 0.873418
141 CNA 0.584906 0.932432
142 6AD 0.58427 0.909091
143 5AS 0.583333 0.77907
144 5N5 0.581081 0.819444
145 GA7 0.58 0.906667
146 4UU 0.58 0.894737
147 4TC 0.576923 0.896104
148 ADJ 0.575472 0.851852
149 5CD 0.573333 0.805556
150 A4D 0.573333 0.819444
151 RGT 0.571429 0.958904
152 A3P 0.571429 0.971429
153 7D5 0.56962 0.878378
154 LAQ 0.568627 0.839506
155 NO7 0.565217 0.932432
156 F2R 0.564815 0.864198
157 80F 0.563636 0.841463
158 CUU 0.563218 0.971831
159 YLP 0.563107 0.819277
160 UPA 0.561905 0.907895
161 AV2 0.56044 0.917808
162 COD 0.559633 0.811765
163 4UW 0.557692 0.860759
164 JB6 0.556701 0.883117
165 3AM 0.555556 0.929577
166 ATP A 0.555556 0.930556
167 ATP A A A 0.555556 0.930556
168 A2P 0.552941 0.957143
169 TYM 0.552381 0.906667
170 NA7 0.552083 0.958904
171 EP4 0.551282 0.753247
172 MYR AMP 0.55102 0.817073
173 PPS 0.549451 0.873418
174 YLB 0.54717 0.819277
175 YLC 0.54717 0.839506
176 DAT 0.545455 0.905405
177 NAD 0.545455 0.931507
178 H1Q 0.545455 0.90411
179 G5A 0.544444 0.77907
180 DTA 0.544304 0.786667
181 M2T 0.544304 0.734177
182 3DH 0.54321 0.773333
183 128 0.542857 0.776471
184 AHZ 0.538462 0.817073
185 SSA 0.537634 0.8
186 GTP 0.537634 0.92
187 MTA 0.5375 0.773333
188 IOT 0.537037 0.831325
189 A3D 0.535714 0.918919
190 AR6 AR6 0.533981 0.917808
191 ARG AMP 0.533981 0.829268
192 7MD 0.533981 0.8625
193 YLA 0.53211 0.819277
194 IMO 0.529412 0.929577
195 AMP DBH 0.529412 0.893333
196 TAD 0.528846 0.884615
197 AYB 0.527273 0.809524
198 HDV 0.526882 0.893333
199 A5A 0.526882 0.807229
200 TSB 0.526316 0.819277
201 EAD 0.525424 0.873418
202 2AM 0.52439 0.943662
203 6RE 0.52381 0.759494
204 6MZ 0.523256 0.930556
205 7DD 0.522727 0.985714
206 CZF 0.521739 0.931507
207 V3L 0.521739 0.971831
208 AVV 0.520833 0.896104
209 BTX 0.517857 0.841463
210 NAE 0.517241 0.894737
211 QBQ 0.516129 0.906667
212 52H 0.515789 0.77907
213 VMS 0.515789 0.788235
214 54H 0.515789 0.788235
215 NSS 0.515464 0.8
216 BT5 0.513274 0.831325
217 NAQ 0.512821 0.871795
218 ZAS 0.511905 0.766234
219 A3N 0.511628 0.786667
220 J7C 0.511628 0.769231
221 5X8 0.511111 0.763158
222 5CA 0.510417 0.8
223 53H 0.510417 0.77907
224 8X1 0.510417 0.752809
225 NVA LMS 0.510204 0.752809
226 ARU 0.510204 0.860759
227 ALF ADP 3PG 0.509259 0.8375
228 AF3 ADP 3PG 0.509259 0.8375
229 38V 0.508475 0.886076
230 ZID 0.508475 0.918919
231 P1H 0.508197 0.851852
232 OVE 0.505882 0.905405
233 S4M 0.505747 0.666667
234 LEU LMS 0.50505 0.730337
235 LPA AMP 0.504673 0.817073
236 NAD TDB 0.504587 0.917808
237 7MC 0.504587 0.841463
238 NAD IBO 0.504587 0.917808
239 D4F 0.504274 0.839506
240 P5A 0.5 0.744444
241 DZD 0.5 0.884615
242 DSZ 0.5 0.8
243 MAO 0.5 0.759036
244 DSH 0.5 0.725
245 LSS 0.5 0.761364
246 FB0 0.5 0.804598
247 NDE 0.495935 0.932432
248 N0B 0.495798 0.819277
249 M24 0.495726 0.85
250 YLY 0.495726 0.809524
251 NJP 0.495575 0.945946
252 9K8 0.49505 0.714286
253 MGP 0.494737 0.884615
254 6C6 0.494624 0.881579
255 O02 0.494624 0.921053
256 NWW 0.493671 0.760563
257 NAJ PZO 0.491379 0.848101
258 0WD 0.491228 0.921053
259 6G0 0.489583 0.884615
260 GJV 0.488636 0.75
261 6FA 0.488189 0.841463
262 5AD 0.486842 0.746479
263 KAA 0.485149 0.752809
264 GSU 0.485149 0.77907
265 71V 0.483146 0.907895
266 NEC 0.482759 0.746667
267 A3G 0.482759 0.8
268 ODP 0.482456 0.909091
269 K3K 0.480769 0.802632
270 FAS 0.48062 0.851852
271 FAD 0.48062 0.851852
272 7D7 0.480519 0.743243
273 FDA 0.480315 0.833333
274 N6P 0.48 0.915493
275 2SA 0.479167 0.932432
276 GP3 0.478723 0.921053
277 AMP NAD 0.478261 0.905405
278 SFG 0.478261 0.75
279 4TA 0.478261 0.807229
280 NDP 0.477876 0.921053
281 NPW 0.477876 0.886076
282 LQJ 0.47619 0.917808
283 NDC 0.47619 0.871795
284 YSA 0.47619 0.77907
285 NAJ PYZ 0.475 0.807229
286 MGO 0.474227 0.860759
287 NZQ 0.473684 0.909091
288 TXP 0.473684 0.921053
289 6IA 0.473684 0.8375
290 GDP 0.473684 0.92
291 A7D 0.472527 0.776316
292 J4G 0.470588 0.92
293 SFD 0.469231 0.734043
294 SA8 0.468085 0.707317
295 A5D 0.468085 0.786667
296 ZDA 0.468085 0.864865
297 12D 0.46789 0.785714
298 PGS 0.467391 0.883117
299 MHZ 0.467391 0.697674
300 8PZ 0.466667 0.8
301 62F 0.466165 0.8625
302 D5M 0.465909 0.878378
303 DA 0.465909 0.878378
304 GGZ 0.464646 0.825
305 SAH 0.463158 0.74359
306 SAI 0.463158 0.734177
307 FAY 0.462687 0.8625
308 Y3J 0.4625 0.726027
309 B1U 0.462264 0.736264
310 PO4 PO4 A A A A PO4 0.460784 0.902778
311 AAM 0.460674 0.971429
312 RFL 0.459259 0.821429
313 SMM 0.459184 0.686047
314 HF7 0.459184 0.893333
315 C2R 0.458824 0.90411
316 AMZ 0.458824 0.916667
317 SAM 0.458333 0.690476
318 K3E 0.457944 0.792208
319 A3S 0.456522 0.810811
320 FNK 0.455224 0.804598
321 7C5 0.453704 0.818182
322 AAT 0.453608 0.707317
323 EEM 0.453608 0.690476
324 NWQ 0.453488 0.739726
325 XNP 0.452991 0.873418
326 PRT 0.45283 0.931507
327 K2R 0.451923 0.88
328 AIR 0.451219 0.901408
329 62X 0.45098 0.666667
330 KOY 0.45045 0.802632
331 GSP 0.45 0.873418
332 ETB 0.45 0.833333
333 DCA 0.45 0.823529
334 N5O 0.449438 0.763158
335 NIA 0.448276 0.822785
336 A3T 0.446809 0.821918
337 K15 0.446602 0.682353
338 PUA 0.446281 0.884615
339 QXP 0.445545 0.785714
340 6K6 0.445545 0.930556
341 GEK 0.445545 0.7375
342 4YB 0.445455 0.761364
343 V47 0.444444 0.783784
344 S7M 0.444444 0.690476
345 DG1 0.443548 0.921053
346 1DG 0.443548 0.921053
347 Z5A 0.443548 0.77907
348 COA 0.442623 0.823529
349 0T1 0.442623 0.823529
350 WSA 0.442478 0.788235
351 8BR 0.43956 0.906667
352 N5A 0.43956 0.736842
353 DZ4 0.438776 0.881579
354 8Q2 0.438596 0.772727
355 101 0.438202 0.878378
356 IDP 0.4375 0.918919
357 NVA 2AD 0.4375 0.759494
358 9JJ 0.435714 0.8625
359 KY2 0.435644 0.731707
360 NAP 0.435484 0.945205
361 K2W 0.435185 0.740741
362 APU 0.434783 0.894737
363 7RP 0.433333 0.928571
364 QXG 0.432692 0.776471
365 A6D 0.432692 0.722892
366 TAP 0.432 0.907895
367 AMX 0.432 0.833333
368 COS 0.432 0.804598
369 CAO 0.432 0.795455
370 J7V 0.432 0.833333
371 30N 0.432 0.752688
372 V1N 0.431193 0.917808
373 KL2 0.430233 0.837838
374 K38 0.429907 0.779221
375 649 0.429825 0.744444
376 P5F 0.429577 0.823529
377 NA0 0.428571 0.932432
378 7RA 0.428571 0.957747
379 SCO 0.428571 0.823529
380 R2V 0.428571 0.785714
381 CMX 0.428571 0.823529
382 0UM 0.427184 0.698795
383 KYB 0.427184 0.731707
384 GAV 0.427184 0.884615
385 1RB 0.426966 0.885714
386 QQY 0.426966 0.815789
387 ACK 0.426966 0.861111
388 GCP 0.425743 0.896104
389 G1R 0.425743 0.907895
390 ACO 0.425197 0.795455
391 FCX 0.425197 0.795455
392 FAM 0.425197 0.804598
393 OZP 0.424779 0.728395
394 O05 0.424528 0.843373
395 GNH 0.424242 0.907895
396 F2N 0.423611 0.813953
397 K2H 0.423077 0.75641
398 GKE 0.422018 0.884615
399 GDC 0.422018 0.884615
400 K3H 0.422018 0.75
401 GDD 0.422018 0.884615
402 KYE 0.422018 0.714286
403 HAX 0.421875 0.804598
404 3AD 0.421687 0.805556
405 9GM 0.421569 0.896104
406 GNP 0.421569 0.896104
407 FA9 0.42069 0.864198
408 TM1 0.420561 0.77381
409 KY5 0.420561 0.725
410 KB1 0.420561 0.698795
411 9BG 0.420168 0.896104
412 H6Y 0.42 0.945205
413 2MC 0.419847 0.769231
414 KXW 0.419643 0.707317
415 FYN 0.418605 0.823529
416 3KK 0.418605 0.804598
417 S8M 0.417476 0.759494
418 7L1 0.417323 0.795455
419 26A 0.416667 0.763158
420 2VA 0.416667 0.8
421 NHD 0.416667 0.905405
422 HZ2 0.415929 0.731707
423 QQX 0.41573 0.805195
424 CA6 0.415385 0.729167
425 OXK 0.415385 0.804598
426 MCD 0.415385 0.804598
427 SOP 0.415385 0.804598
428 COK 0.415385 0.804598
429 YZS 0.415385 0.729167
430 KGP 0.415385 0.729167
431 KY8 0.415094 0.728395
432 K2K 0.415094 0.7375
433 FAJ 0.414966 0.831325
434 NX8 0.414141 0.716049
435 Q34 0.413793 0.674419
436 YE1 0.413534 0.813953
437 RMB 0.413043 0.873239
438 FAI 0.413043 0.916667
439 AS 0.413043 0.833333
440 CO6 0.412214 0.804598
441 1VU 0.412214 0.795455
442 NMX 0.412214 0.76087
443 CMC 0.412214 0.804598
444 SXZ 0.411215 0.710843
445 ANZ 0.410714 0.8
446 SCA 0.410448 0.804598
447 SCD 0.409091 0.823529
448 CAJ 0.409091 0.804598
449 NAD BBN 0.408759 0.841463
450 HY8 0.408696 0.731707
451 EO7 0.408602 0.788235
452 D3Y 0.407767 0.789474
453 CC5 0.407407 0.816901
454 KGA 0.407407 0.744681
455 KH3 0.40708 0.674419
456 PLP AAD 0.406504 0.733333
457 SLU 0.406504 0.770115
458 G 0.40625 0.906667
459 5GP 0.40625 0.906667
460 MLC 0.406015 0.804598
461 KGJ 0.406015 0.752688
462 1HE 0.406015 0.786517
463 3HC 0.406015 0.813953
464 A1S 0.406015 0.804598
465 IVC 0.406015 0.813953
466 BCO 0.406015 0.804598
467 GTG 0.405405 0.886076
468 NMN AMP PO4 0.404959 0.87013
469 Q2P 0.404959 0.674419
470 3D1 0.404762 0.773333
471 3L1 0.404762 0.773333
472 2BA 0.404255 0.915493
473 CMP 0.404255 0.901408
474 VRT 0.40404 0.769231
475 SO8 0.40404 0.789474
476 MCA 0.402985 0.795455
477 COO 0.402985 0.804598
478 CAA 0.402985 0.813953
479 SO5 0.402985 0.721649
480 LCV 0.402985 0.721649
481 NAD CJ3 0.402878 0.811765
482 3NZ 0.401869 0.782051
483 G2R 0.401869 0.884615
484 YXS 0.4 0.729167
485 2CP 0.4 0.795455
486 2FA 0.4 0.813333
487 YXR 0.4 0.729167
488 ZZB 0.4 0.77381
489 MC4 0.4 0.76087
Similar Ligands (3D)
Ligand no: 1; Ligand: AMO; Similar ligands found: 11
No: Ligand Similarity coefficient
1 RSN 0.9379
2 GTP 0.9072
3 GNP 0.8940
4 GCP 0.8830
5 GSP 0.8780
6 GDP ALF 0.8739
7 GDP BEF 0.8707
8 BEF GDP 0.8686
9 ALF GDP 0.8685
10 DBG 0.8618
11 ADP ALF 0.8539
Ligand no: 2; Ligand: ATP; Similar ligands found: 41
No: Ligand Similarity coefficient
1 ADP AF3 0.9964
2 ADP ALF 0.9801
3 ADP VO4 0.9704
4 BEF GDP 0.9696
5 GDP ALF 0.9646
6 GDP AF3 0.9633
7 GDP BEF 0.9621
8 ALF GDP 0.9621
9 DBG 0.9581
10 CTP 0.9340
11 UTP 0.9337
12 GDP MG 0.9246
13 DGT 0.9177
14 DCP 0.9141
15 DCP MG 0.9114
16 8DG 0.9051
17 MGT 0.9049
18 6U4 0.8990
19 2KH 0.8972
20 MSP 0.8951
21 TTP 0.8917
22 MOD 0.8909
23 8GT 0.8879
24 G2P 0.8852
25 DGI 0.8847
26 2TM 0.8819
27 L3U 0.8814
28 M7G 0.8804
29 GP2 0.8802
30 DUT 0.8788
31 UNP 0.8786
32 Y9Z 0.8773
33 F6G 0.8769
34 DUP 0.8755
35 GH3 0.8730
36 D3T 0.8684
37 0RC 0.8650
38 BUP 0.8621
39 DUT MG 0.8599
40 UDP 0.8570
41 TYR AMP 0.8561
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3NEM; Ligand: ATP; Similar sites found with APoc: 14
This union binding pocket(no: 1) in the query (biounit: 3nem.bio1) has 16 residues
No: Leader PDB Ligand Sequence Similarity
1 2ZTG A5A 1.82648
2 12AS AMP 10.6061
3 6AAD ATP 18.2482
4 6AAD 9TU 18.2482
5 3REU ATP 39.4558
6 3REU ATP 39.4558
7 3A5Y KAA 40.5797
8 3A5Y KAA 40.5797
9 3G1Z AMP 42.3313
10 3G1Z AMP 42.3313
11 3A5Z KAA 42.6829
12 3A5Z KAA 42.6829
13 3BJU ATP 46.347
14 3BJU ATP 46.347
Pocket No.: 2; Query (leader) PDB : 3NEM; Ligand: AMO; Similar sites found with APoc: 7
This union binding pocket(no: 2) in the query (biounit: 3nem.bio1) has 27 residues
No: Leader PDB Ligand Sequence Similarity
1 6AAD ATP 18.2482
2 6AAD 9TU 18.2482
3 3A5Y KAA 40.5797
4 3A5Y KAA 40.5797
5 3A5Y KAA 40.5797
6 3G1Z AMP 42.3313
7 3G1Z AMP 42.3313
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