Receptor
PDB id Resolution Class Description Source Keywords
3I7V 1.95 Å EC: 3.-.-.- CRYSTAL STRUCTURE OF AP4A HYDROLASE COMPLEXED WITH AP4A (ATP FROM AQUIFEX AEOLICUS VF5 AQUIFEX AEOLICUS VF5 NUDIX PROTEIN DIADENOSINE POLYPHOSPHATE AP4A HYDROLASE SGENOMICS NPPSFA NATIONAL PROJECT ON PROTEIN STRUCTURAL ANFUNCTIONAL ANALYSES RIKEN STRUCTURAL GENOMICS/PROTEOMICS INITIATIVE RSGI
Ref.: FREE AND ATP-BOUND STRUCTURES OF AP(4)A HYDROLASE F AQUIFEX AEOLICUS V5 ACTA CRYSTALLOGR.,SECT.D V. 66 116 2010
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ATP A:135;
B:135;
Valid;
Valid;
none;
none;
submit data
507.181 C10 H16 N5 O13 P3 c1nc(...
B4P A:136;
Valid;
none;
submit data
836.387 C20 H28 N10 O19 P4 c1nc(...
EDO A:137;
A:138;
A:139;
B:138;
B:139;
B:140;
B:141;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
none;
submit data
62.068 C2 H6 O2 C(CO)...
GOL B:136;
B:137;
Invalid;
Invalid;
none;
none;
submit data
92.094 C3 H8 O3 C(C(C...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3I7V 1.95 Å EC: 3.-.-.- CRYSTAL STRUCTURE OF AP4A HYDROLASE COMPLEXED WITH AP4A (ATP FROM AQUIFEX AEOLICUS VF5 AQUIFEX AEOLICUS VF5 NUDIX PROTEIN DIADENOSINE POLYPHOSPHATE AP4A HYDROLASE SGENOMICS NPPSFA NATIONAL PROJECT ON PROTEIN STRUCTURAL ANFUNCTIONAL ANALYSES RIKEN STRUCTURAL GENOMICS/PROTEOMICS INITIATIVE RSGI
Ref.: FREE AND ATP-BOUND STRUCTURES OF AP(4)A HYDROLASE F AQUIFEX AEOLICUS V5 ACTA CRYSTALLOGR.,SECT.D V. 66 116 2010
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 312 families.
1 3I7V - B4P C20 H28 N10 O19 P4 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 261 families.
1 3I7V - B4P C20 H28 N10 O19 P4 c1nc(c2c(n....
50% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 214 families.
1 3I7V - B4P C20 H28 N10 O19 P4 c1nc(c2c(n....
2 1VC9 Kd = 13 uM ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
3 1VC8 - 5FA C10 H18 N5 O19 P5 c1nc(c2c(n....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; 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
Ligand no: 2; Ligand: B4P; Similar ligands found: 491
No: Ligand ECFP6 Tc MDL keys Tc
1 B4P 1 1
2 AP5 1 1
3 BA3 0.984615 1
4 AQP 0.942029 0.971831
5 5FA 0.942029 0.971831
6 ATP 0.927536 0.971831
7 HEJ 0.927536 0.971831
8 A2D 0.924242 1
9 ADP 0.884058 0.971831
10 AGS 0.875 0.92
11 AT4 0.84507 0.932432
12 AN2 0.84507 0.958333
13 APR 0.835616 0.971831
14 AR6 0.835616 0.971831
15 M33 0.833333 0.958333
16 AD9 0.824324 0.945205
17 ACP 0.821918 0.945205
18 ACQ 0.802632 0.945205
19 ANP 0.802632 0.945205
20 A 0.797101 0.943662
21 AMP 0.797101 0.943662
22 6YZ 0.794872 0.945205
23 ADX 0.783784 0.873418
24 CA0 0.783784 0.945205
25 KG4 0.773333 0.945205
26 50T 0.773333 0.931507
27 45A 0.763889 0.917808
28 ABM 0.763889 0.917808
29 PRX 0.763158 0.893333
30 HQG 0.7625 0.958333
31 AMP MG 0.760563 0.929577
32 ATF 0.759494 0.932432
33 T99 0.75641 0.932432
34 TAT 0.75641 0.932432
35 A22 0.753086 0.985915
36 25L 0.752941 0.985915
37 AP2 0.743243 0.932432
38 A12 0.743243 0.932432
39 APC 0.74026 0.932432
40 SRA 0.736111 0.893333
41 A3R 0.73494 0.907895
42 ADQ 0.73494 0.972222
43 A1R 0.73494 0.907895
44 JNT 0.72619 0.945205
45 8LE 0.725 0.894737
46 5AL 0.725 0.931507
47 ADP BEF 0.723684 0.943662
48 ADP MG 0.723684 0.943662
49 G5P 0.722222 0.921053
50 9X8 0.717647 0.92
51 OAD 0.717647 0.945205
52 AU1 0.714286 0.945205
53 G3A 0.711111 0.921053
54 APC MG 0.708861 0.917808
55 SRP 0.707317 0.906667
56 8LH 0.707317 0.906667
57 8QN 0.702381 0.931507
58 3OD 0.701149 0.945205
59 GTA 0.695652 0.886076
60 4AD 0.694118 0.92
61 UP5 0.691489 0.945946
62 QA7 0.690476 0.894737
63 8LQ 0.690476 0.906667
64 ATP MG 0.6875 0.943662
65 RBY 0.6875 0.932432
66 ADP PO3 0.6875 0.943662
67 ADV 0.6875 0.932432
68 00A 0.686047 0.907895
69 OOB 0.682353 0.958333
70 25A 0.682353 0.971831
71 5SV 0.682353 0.848101
72 OZV 0.682353 0.971831
73 BIS 0.681818 0.907895
74 BEF ADP 0.679012 0.917808
75 KMQ 0.677778 0.932432
76 VO4 ADP 0.674699 0.918919
77 PAJ 0.674419 0.884615
78 AMO 0.674419 0.932432
79 7D4 0.670886 0.88
80 ITT 0.670886 0.916667
81 MAP 0.670588 0.92
82 A4P 0.670103 0.843373
83 DLL 0.666667 0.958333
84 AHX 0.666667 0.896104
85 V2G 0.662651 0.871795
86 3UK 0.659091 0.945205
87 SON 0.658228 0.906667
88 T5A 0.656566 0.864198
89 ANP MG 0.654762 0.931507
90 ALF ADP 0.654762 0.87013
91 LMS 0.653333 0.82716
92 PR8 0.651685 0.85
93 B5V 0.651685 0.932432
94 WAQ 0.651685 0.883117
95 LAD 0.651685 0.860759
96 GAP 0.650602 0.893333
97 AFH 0.648936 0.909091
98 TXA 0.644444 0.932432
99 NB8 0.644444 0.896104
100 1ZZ 0.644444 0.839506
101 FYA 0.644444 0.931507
102 PTJ 0.644444 0.871795
103 ME8 0.644444 0.839506
104 DQV 0.642105 0.985915
105 JSQ 0.638554 0.92
106 HFD 0.638554 0.92
107 2A5 0.634146 0.893333
108 DAL AMP 0.632184 0.905405
109 9SN 0.630435 0.896104
110 48N 0.628866 0.896104
111 PAP 0.626506 0.957747
112 ATR 0.626506 0.943662
113 9ZA 0.625 0.883117
114 9ZD 0.625 0.883117
115 B5M 0.623656 0.92
116 B5Y 0.623656 0.92
117 FA5 0.623656 0.932432
118 RAB 0.623188 0.84507
119 XYA 0.623188 0.84507
120 ADN 0.623188 0.84507
121 6V0 0.622449 0.921053
122 DND 0.622449 0.958904
123 NAI 0.622449 0.933333
124 NAX 0.622449 0.897436
125 TXD 0.622449 0.933333
126 7D3 0.620253 0.88
127 XAH 0.617021 0.839506
128 TXE 0.616162 0.933333
129 OMR 0.616162 0.851852
130 AOC 0.615385 0.821918
131 4UV 0.610526 0.92
132 AP0 0.61 0.921053
133 L3W 0.61 0.932432
134 5N5 0.605634 0.819444
135 5AS 0.604938 0.77907
136 ADP BMA 0.604396 0.945205
137 A2R 0.602273 0.958333
138 CNA 0.601942 0.958904
139 4UU 0.597938 0.92
140 GA7 0.597938 0.932432
141 5CD 0.597222 0.805556
142 A4D 0.597222 0.819444
143 4TC 0.594059 0.921053
144 3AT 0.593023 0.944444
145 139 0.592233 0.897436
146 ADJ 0.592233 0.875
147 LAQ 0.585859 0.839506
148 F2R 0.580952 0.841463
149 YLP 0.58 0.819277
150 COD 0.575472 0.811765
151 DTP 0.574713 0.88
152 JB6 0.574468 0.907895
153 4UW 0.574257 0.884615
154 EP4 0.573333 0.753247
155 A3P 0.573171 0.943662
156 ATP A A A 0.572917 0.957747
157 ATP A 0.572917 0.957747
158 7D5 0.571429 0.853333
159 TYM 0.568627 0.932432
160 MYR AMP 0.568421 0.817073
161 6AD 0.568182 0.884615
162 DTA 0.565789 0.810811
163 M2T 0.565789 0.734177
164 80F 0.564815 0.864198
165 H1Q 0.564706 0.90411
166 3DH 0.564103 0.773333
167 G5A 0.563218 0.77907
168 UPA 0.563107 0.933333
169 YLC 0.563107 0.839506
170 YLB 0.563107 0.819277
171 NAD 0.560748 0.958333
172 TSB 0.56044 0.819277
173 MTA 0.558442 0.773333
174 3AM 0.556962 0.902778
175 SSA 0.555556 0.8
176 AHZ 0.554455 0.817073
177 A2P 0.554217 0.929577
178 NA7 0.553191 0.932432
179 IOT 0.552381 0.809524
180 PPS 0.550562 0.85
181 A3D 0.550459 0.945205
182 7MD 0.55 0.8625
183 ARG AMP 0.55 0.807229
184 AR6 AR6 0.55 0.944444
185 NO7 0.549451 0.906667
186 54H 0.549451 0.788235
187 VMS 0.549451 0.788235
188 YLA 0.54717 0.819277
189 CUU 0.546512 0.944444
190 AMP DBH 0.545455 0.918919
191 TAD 0.544554 0.884615
192 AV2 0.544444 0.891892
193 A5A 0.544444 0.807229
194 6RE 0.54321 0.7375
195 AYB 0.542056 0.809524
196 7DT 0.54023 0.957747
197 DDS 0.539326 0.853333
198 AVV 0.537634 0.896104
199 52H 0.532609 0.77907
200 BTX 0.53211 0.819277
201 NSS 0.531915 0.8
202 NAE 0.530973 0.92
203 ZAS 0.530864 0.766234
204 A3N 0.53012 0.786667
205 IMO 0.53012 0.902778
206 J7C 0.53012 0.746835
207 DAT 0.528736 0.88
208 BT5 0.527273 0.809524
209 53H 0.526882 0.77907
210 5CA 0.526882 0.8
211 8X1 0.526882 0.752809
212 NVA LMS 0.526316 0.752809
213 NAQ 0.526316 0.896104
214 ARU 0.526316 0.8375
215 EAD 0.525862 0.897436
216 9K8 0.525773 0.733333
217 RGT 0.525253 0.932432
218 2AM 0.525 0.916667
219 AF3 ADP 3PG 0.52381 0.8375
220 ALF ADP 3PG 0.52381 0.8375
221 6MZ 0.52381 0.90411
222 S4M 0.52381 0.666667
223 V3L 0.522222 0.944444
224 ZID 0.521739 0.945205
225 LEU LMS 0.520833 0.730337
226 LPA AMP 0.519231 0.817073
227 NAD IBO 0.518868 0.944444
228 7MC 0.518868 0.841463
229 NAD TDB 0.518868 0.944444
230 DSH 0.518072 0.725
231 MAO 0.517647 0.759036
232 D4F 0.517544 0.8625
233 LSS 0.515789 0.761364
234 DSZ 0.515789 0.8
235 P5A 0.515464 0.744444
236 DZD 0.513514 0.909091
237 NWW 0.513158 0.760563
238 FB0 0.512397 0.784091
239 5X8 0.511364 0.763158
240 O02 0.511111 0.896104
241 GP3 0.511111 0.921053
242 YLY 0.508772 0.809524
243 M24 0.508772 0.873418
244 38V 0.508621 0.886076
245 N0B 0.508621 0.841463
246 P1H 0.508333 0.875
247 5AD 0.506849 0.746479
248 OVE 0.506024 0.88
249 GJV 0.505882 0.728395
250 7DD 0.505747 0.957747
251 NAJ PZO 0.504425 0.871795
252 NEC 0.5 0.746667
253 GSU 0.5 0.77907
254 128 0.5 0.776471
255 KAA 0.5 0.752809
256 NDE 0.495868 0.932432
257 NJP 0.495495 0.945946
258 6C6 0.494505 0.857143
259 SFG 0.494382 0.75
260 FDA 0.491935 0.833333
261 AMP NAD 0.491071 0.931507
262 4TA 0.491071 0.829268
263 0WD 0.491071 0.921053
264 YSA 0.490196 0.8
265 GTP 0.489362 0.894737
266 A7D 0.488636 0.776316
267 6FA 0.488 0.864198
268 NDC 0.487805 0.896104
269 NAJ PYZ 0.487179 0.829268
270 SA8 0.483516 0.707317
271 A5D 0.483516 0.810811
272 MHZ 0.483146 0.697674
273 71V 0.482759 0.883117
274 A3G 0.482353 0.8
275 ODP 0.482143 0.909091
276 Y3J 0.480519 0.726027
277 K3K 0.480392 0.826667
278 8PZ 0.480392 0.821429
279 FAS 0.480315 0.875
280 FAD 0.480315 0.875
281 SFD 0.480315 0.752688
282 7D7 0.48 0.743243
283 GGZ 0.479167 0.825
284 HDV 0.478723 0.868421
285 SAH 0.478261 0.74359
286 SAI 0.478261 0.734177
287 NDP 0.477477 0.921053
288 NPW 0.477477 0.886076
289 LQJ 0.475728 0.944444
290 B1U 0.475728 0.755556
291 PO4 PO4 A A A A PO4 0.474747 0.929577
292 SMM 0.473684 0.686047
293 TXP 0.473214 0.921053
294 NZQ 0.473214 0.909091
295 6IA 0.473118 0.814815
296 SAM 0.473118 0.690476
297 CZF 0.473118 0.905405
298 K3E 0.471154 0.815789
299 J4G 0.47 0.894737
300 NWQ 0.46988 0.739726
301 AAT 0.468085 0.707317
302 QBQ 0.468085 0.881579
303 EEM 0.468085 0.690476
304 PGS 0.466667 0.858974
305 7C5 0.466667 0.818182
306 62F 0.465649 0.886076
307 FNK 0.465649 0.804598
308 D5M 0.465116 0.853333
309 N5O 0.465116 0.763158
310 DA 0.465116 0.853333
311 N6P 0.464646 0.915493
312 GSP 0.463918 0.85
313 2SA 0.463158 0.906667
314 KOY 0.462963 0.826667
315 FAY 0.462121 0.886076
316 A3T 0.461538 0.821918
317 AAM 0.45977 0.943662
318 QXP 0.459184 0.785714
319 GEK 0.459184 0.7375
320 RFL 0.458647 0.843373
321 S7M 0.458333 0.690476
322 V47 0.458333 0.808219
323 6G0 0.458333 0.860759
324 4YB 0.457944 0.781609
325 AMZ 0.457831 0.890411
326 C2R 0.457831 0.878378
327 GDP 0.457447 0.894737
328 A3S 0.455556 0.810811
329 WSA 0.454545 0.809524
330 N5A 0.454545 0.736842
331 Z5A 0.454545 0.8
332 12D 0.453704 0.785714
333 XNP 0.452174 0.873418
334 8Q2 0.45045 0.793103
335 AIR 0.45 0.875
336 62X 0.45 0.666667
337 ETB 0.449153 0.811765
338 DCA 0.449153 0.802326
339 MGP 0.447917 0.860759
340 NIA 0.447059 0.8
341 QXG 0.445545 0.776471
342 K15 0.445545 0.682353
343 A6D 0.445545 0.743902
344 PUA 0.445378 0.884615
345 9JJ 0.445255 0.886076
346 6K6 0.444444 0.90411
347 V1N 0.443396 0.944444
348 COA 0.441667 0.802326
349 0T1 0.441667 0.802326
350 649 0.441441 0.764045
351 R2V 0.441176 0.785714
352 0UM 0.44 0.698795
353 P5F 0.438849 0.823529
354 GCP 0.438776 0.871795
355 G1R 0.438776 0.883117
356 3AD 0.4375 0.805556
357 DZ4 0.4375 0.857143
358 GNH 0.4375 0.883117
359 O05 0.436893 0.843373
360 K2R 0.436893 0.88
361 101 0.436782 0.853333
362 NVA 2AD 0.43617 0.759494
363 K2H 0.435644 0.779221
364 NAP 0.434426 0.945205
365 GNP 0.434343 0.871795
366 9GM 0.434343 0.871795
367 KY2 0.434343 0.710843
368 K2W 0.433962 0.7625
369 APU 0.433628 0.894737
370 KB1 0.432692 0.719512
371 F2N 0.432624 0.813953
372 7RP 0.431818 0.901408
373 CAO 0.430894 0.775281
374 30N 0.430894 0.734043
375 1DG 0.430894 0.921053
376 DG1 0.430894 0.921053
377 TAP 0.430894 0.907895
378 COS 0.430894 0.784091
379 AMX 0.430894 0.811765
380 2VA 0.430108 0.8
381 S8M 0.43 0.759494
382 GTG 0.429907 0.886076
383 FA9 0.429577 0.864198
384 K38 0.428571 0.802632
385 MGO 0.428571 0.8375
386 KL2 0.428571 0.813333
387 CMX 0.427419 0.802326
388 SCO 0.427419 0.802326
389 NA0 0.427419 0.932432
390 NHD 0.42735 0.931507
391 K2K 0.427184 0.759494
392 NX8 0.427083 0.7375
393 7RA 0.426966 0.930556
394 AS 0.426966 0.810127
395 KYB 0.425743 0.710843
396 ACK 0.425287 0.861111
397 QQY 0.425287 0.815789
398 Q34 0.424779 0.694118
399 FCX 0.424 0.775281
400 ACO 0.424 0.775281
401 FAM 0.424 0.784091
402 FAJ 0.423611 0.853659
403 OZP 0.423423 0.75
404 CC5 0.423077 0.816901
405 SXZ 0.423077 0.710843
406 8BR 0.422222 0.881579
407 EO7 0.422222 0.788235
408 IDP 0.421053 0.893333
409 ZDA 0.421053 0.84
410 HAX 0.420635 0.784091
411 GDD 0.420561 0.884615
412 K3H 0.420561 0.772152
413 GDC 0.420561 0.884615
414 GKE 0.420561 0.884615
415 KYE 0.420561 0.694118
416 J7V 0.419355 0.833333
417 KY5 0.419048 0.746835
418 TM1 0.419048 0.77381
419 9BG 0.418803 0.896104
420 2MC 0.418605 0.75
421 KXW 0.418182 0.728395
422 NAD BBN 0.41791 0.864198
423 CMP 0.417582 0.928571
424 2BA 0.417582 0.942857
425 3KK 0.417323 0.784091
426 FYN 0.417323 0.802326
427 PLP AAD 0.416667 0.752809
428 SO8 0.416667 0.789474
429 SLU 0.416667 0.790698
430 7L1 0.416 0.775281
431 NMN AMP PO4 0.415254 0.894737
432 Q2P 0.415254 0.694118
433 26A 0.414634 0.763158
434 HF7 0.414141 0.868421
435 KGP 0.414062 0.71134
436 OXK 0.414062 0.784091
437 MCD 0.414062 0.784091
438 SOP 0.414062 0.784091
439 YZS 0.414062 0.71134
440 CA6 0.414062 0.71134
441 COK 0.414062 0.784091
442 QQX 0.413793 0.805195
443 KY8 0.413462 0.75
444 G2R 0.413462 0.860759
445 NAD CJ3 0.411765 0.833333
446 PRT 0.411215 0.905405
447 FAI 0.411111 0.890411
448 RMB 0.411111 0.847222
449 1VU 0.410853 0.775281
450 CMC 0.410853 0.784091
451 CO6 0.410853 0.784091
452 NMX 0.410853 0.741935
453 NWZ 0.410526 0.725
454 RP1 0.409091 0.866667
455 SP1 0.409091 0.866667
456 SCA 0.409091 0.784091
457 1RB 0.409091 0.859155
458 ANZ 0.409091 0.8
459 NFD 0.408333 0.907895
460 CAJ 0.407692 0.784091
461 SCD 0.407692 0.802326
462 KGA 0.406015 0.726316
463 D3Y 0.405941 0.813333
464 KH3 0.405405 0.674419
465 N01 0.404959 0.931507
466 IVC 0.40458 0.793103
467 1HE 0.40458 0.766667
468 A1S 0.40458 0.784091
469 MLC 0.40458 0.784091
470 BCO 0.40458 0.784091
471 KGJ 0.40458 0.734043
472 3HC 0.40458 0.793103
473 5GP 0.404255 0.881579
474 G 0.404255 0.881579
475 R7I 0.40404 0.893333
476 R5I 0.40404 0.893333
477 G2Q 0.403846 0.860759
478 3D1 0.402439 0.773333
479 3L1 0.402439 0.773333
480 VRT 0.402062 0.769231
481 HZ2 0.401786 0.753086
482 YE1 0.401515 0.813953
483 LCV 0.401515 0.704082
484 CAA 0.401515 0.793103
485 MCA 0.401515 0.775281
486 SO5 0.401515 0.704082
487 COO 0.401515 0.784091
488 Q2M 0.4 0.690476
489 3NZ 0.4 0.805195
490 GMV 0.4 0.871795
491 CNV FAD 0.4 0.793103
Similar Ligands (3D)
Ligand no: 1; 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
Ligand no: 2; Ligand: B4P; 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 : 3I7V; Ligand: ATP; 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: 3i7v.bio1) has 10 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 3I7V; Ligand: B4P; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 3i7v.bio1) has 6 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 3I7V; Ligand: ATP; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 3i7v.bio2) has 10 residues
No: Leader PDB Ligand Sequence Similarity
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