Receptor
PDB id Resolution Class Description Source Keywords
5KQ8 2 Å EC: 2.7.1.33 PANK3-AMPPN COMPLEX HOMO SAPIENS PANK SUBSTRATE COMPLEX TRANSFERASE PANTOTHENATE KINASE
Ref.: ALLOSTERIC REGULATION OF MAMMALIAN PANTOTHENATE KIN J.BIOL.CHEM. V. 291 22302 2016
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
AN2 A:401;
Valid;
none;
submit data
426.216 C10 H16 N6 O9 P2 c1nc(...
MG A:402;
Invalid;
none;
submit data
24.305 Mg [Mg+2...
EDO A:403;
Invalid;
none;
submit data
62.068 C2 H6 O2 C(CO)...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
6B3V 1.6 Å EC: 2.7.1.33 PANK3 COMPLEX WITH COMPOUND PZ-2891 HOMO SAPIENS PANK INHIBITOR COMPLEX TRANSFERASE PANTOTHENATE KINASE TRANSFERASE-INHIBITOR COMPLEX
Ref.: A THERAPEUTIC APPROACH TO PANTOTHENATE KINASE ASSOC NEURODEGENERATION. NAT COMMUN V. 9 4399 2018
Members (7)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 9 families.
1 5KPZ - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
2 2I7P - ACO C23 H38 N7 O17 P3 S CC(=O)SCCN....
3 3MK6 - ACO C23 H38 N7 O17 P3 S CC(=O)SCCN....
4 5KPT - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
5 5KPR - PAU C9 H17 N O5 CC(C)(CO)[....
6 6B3V Kd = 203 pM 7DQ C20 H23 N5 O CC(C)c1ccc....
7 5KQ8 - AN2 C10 H16 N6 O9 P2 c1nc(c2c(n....
70% Homology Family (8)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 7 families.
1 5KPZ - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
2 2I7P - ACO C23 H38 N7 O17 P3 S CC(=O)SCCN....
3 3MK6 - ACO C23 H38 N7 O17 P3 S CC(=O)SCCN....
4 5KPT - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
5 5KPR - PAU C9 H17 N O5 CC(C)(CO)[....
6 6B3V Kd = 203 pM 7DQ C20 H23 N5 O CC(C)c1ccc....
7 5KQ8 - AN2 C10 H16 N6 O9 P2 c1nc(c2c(n....
8 2I7N - ACO C23 H38 N7 O17 P3 S CC(=O)SCCN....
50% Homology Family (8)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 6 families.
1 5KPZ - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
2 2I7P - ACO C23 H38 N7 O17 P3 S CC(=O)SCCN....
3 3MK6 - ACO C23 H38 N7 O17 P3 S CC(=O)SCCN....
4 5KPT - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
5 5KPR - PAU C9 H17 N O5 CC(C)(CO)[....
6 6B3V Kd = 203 pM 7DQ C20 H23 N5 O CC(C)c1ccc....
7 5KQ8 - AN2 C10 H16 N6 O9 P2 c1nc(c2c(n....
8 2I7N - ACO C23 H38 N7 O17 P3 S CC(=O)SCCN....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: AN2; Similar ligands found: 475
No: Ligand ECFP6 Tc MDL keys Tc
1 AN2 1 1
2 A2D 0.882353 0.958333
3 BA3 0.857143 0.958333
4 B4P 0.84507 0.958333
5 ADP 0.84507 0.985915
6 AP5 0.84507 0.958333
7 AT4 0.833333 0.945946
8 M33 0.821918 0.945205
9 AGS 0.813333 0.933333
10 HEJ 0.810811 0.985915
11 ATP 0.810811 0.985915
12 ACP 0.810811 0.958904
13 5FA 0.8 0.985915
14 APR 0.8 0.958333
15 AQP 0.8 0.985915
16 AR6 0.8 0.958333
17 AD9 0.789474 0.958904
18 AMP 0.785714 0.957747
19 A 0.785714 0.957747
20 ADX 0.773333 0.8625
21 CA0 0.773333 0.932432
22 ACQ 0.769231 0.958904
23 ANP 0.769231 0.986111
24 50T 0.763158 0.945205
25 KG4 0.763158 0.932432
26 45A 0.753425 0.905405
27 ABM 0.753425 0.905405
28 PRX 0.753247 0.881579
29 AMP MG 0.75 0.916667
30 ATF 0.75 0.945946
31 A22 0.743902 0.972222
32 6YZ 0.740741 0.958904
33 8LE 0.7375 0.883117
34 5AL 0.7375 0.918919
35 A12 0.733333 0.945946
36 AP2 0.733333 0.945946
37 HQG 0.731707 0.972222
38 ADQ 0.72619 0.932432
39 A1R 0.72619 0.896104
40 SRA 0.726027 0.906667
41 SRP 0.719512 0.894737
42 ADP MG 0.714286 0.930556
43 ADP BEF 0.714286 0.930556
44 OAD 0.709302 0.932432
45 9X8 0.709302 0.907895
46 APC 0.708861 0.945946
47 A3R 0.705882 0.896104
48 AU1 0.705128 0.986111
49 T99 0.703704 0.945946
50 TAT 0.703704 0.945946
51 8LH 0.698795 0.894737
52 JNT 0.697674 0.932432
53 25A 0.694118 0.958333
54 8QN 0.694118 0.918919
55 3OD 0.693182 0.932432
56 AMO 0.686047 0.92
57 25L 0.685393 0.972222
58 8LQ 0.682353 0.894737
59 QA7 0.682353 0.883117
60 APC MG 0.679012 0.905405
61 ADV 0.679012 0.92
62 ADP PO3 0.679012 0.930556
63 RBY 0.679012 0.92
64 ATP MG 0.679012 0.930556
65 00A 0.678161 0.871795
66 AHX 0.678161 0.909091
67 OOB 0.674419 0.918919
68 OZV 0.674419 0.958333
69 5SV 0.674419 0.8375
70 BIS 0.674157 0.921053
71 BEF ADP 0.670732 0.905405
72 KMQ 0.67033 0.92
73 PAJ 0.666667 0.873418
74 4AD 0.666667 0.907895
75 LAD 0.662921 0.85
76 DLL 0.659091 0.918919
77 FYA 0.655556 0.893333
78 NB8 0.655556 0.909091
79 ME8 0.655556 0.829268
80 V2G 0.654762 0.909091
81 3UK 0.651685 0.906667
82 SON 0.65 0.92
83 VO4 ADP 0.647059 0.932432
84 ANP MG 0.647059 0.945205
85 ALF ADP 0.647059 0.858974
86 LMS 0.644737 0.839506
87 WAQ 0.644444 0.871795
88 PR8 0.644444 0.839506
89 B5V 0.644444 0.894737
90 MAP 0.643678 0.959459
91 GAP 0.642857 0.881579
92 AFH 0.642105 0.873418
93 RAB 0.637681 0.833333
94 ADN 0.637681 0.833333
95 XYA 0.637681 0.833333
96 1ZZ 0.637363 0.829268
97 PTJ 0.637363 0.884615
98 TXA 0.637363 0.92
99 FA5 0.634409 0.894737
100 G3A 0.631579 0.909091
101 XAH 0.62766 0.851852
102 2A5 0.626506 0.906667
103 G5P 0.625 0.909091
104 9SN 0.623656 0.860759
105 ATR 0.619048 0.957747
106 PAP 0.619048 0.971831
107 DQV 0.618557 0.945205
108 GTA 0.618557 0.875
109 9ZA 0.617977 0.921053
110 9ZD 0.617977 0.921053
111 B5Y 0.617021 0.883117
112 B5M 0.617021 0.883117
113 ADP BMA 0.615385 0.906667
114 7D3 0.6125 0.893333
115 OMR 0.61 0.841463
116 AOC 0.607595 0.810811
117 DAL AMP 0.606742 0.893333
118 48N 0.606061 0.884615
119 4UV 0.604167 0.883117
120 7D4 0.60241 0.893333
121 UP5 0.6 0.907895
122 TXD 0.6 0.896104
123 DND 0.6 0.92
124 NAX 0.6 0.8625
125 6V0 0.6 0.884615
126 NAI 0.6 0.896104
127 5AS 0.597561 0.790698
128 5N5 0.597222 0.808219
129 LAQ 0.59596 0.829268
130 A2R 0.595506 0.972222
131 TXE 0.594059 0.896104
132 GA7 0.591837 0.894737
133 4UU 0.591837 0.883117
134 AR6 AR6 0.591837 0.905405
135 YLP 0.59 0.809524
136 5CD 0.589041 0.794521
137 A4D 0.589041 0.808219
138 L3W 0.588235 0.92
139 AP0 0.588235 0.884615
140 4TC 0.588235 0.884615
141 YLC 0.588235 0.829268
142 A3P 0.585366 0.957747
143 JB6 0.585106 0.871795
144 7D5 0.584416 0.866667
145 ITT 0.583333 0.930556
146 ATP A A A 0.583333 0.917808
147 ATP A 0.583333 0.917808
148 A4P 0.582524 0.833333
149 TYM 0.578431 0.894737
150 F2R 0.575472 0.853659
151 YLB 0.572816 0.809524
152 UPA 0.572816 0.896104
153 T5A 0.571429 0.831325
154 139 0.571429 0.8625
155 ADJ 0.571429 0.841463
156 COD 0.570093 0.802326
157 3AM 0.56962 0.916667
158 4UW 0.568627 0.85
159 A2P 0.566265 0.943662
160 CNA 0.566038 0.92
161 EP4 0.565789 0.74359
162 MYR AMP 0.5625 0.807229
163 IOT 0.561905 0.821429
164 PPS 0.561798 0.8625
165 80F 0.559633 0.831325
166 DTA 0.558442 0.776316
167 M2T 0.558442 0.725
168 H1Q 0.55814 0.891892
169 3DH 0.556962 0.763158
170 JSQ 0.556818 0.933333
171 G5A 0.556818 0.790698
172 HFD 0.556818 0.933333
173 YLA 0.556604 0.809524
174 A5A 0.555556 0.819277
175 NAD 0.555556 0.918919
176 TSB 0.554348 0.831325
177 AYB 0.551402 0.8
178 MTA 0.551282 0.763158
179 V3L 0.550562 0.958333
180 SSA 0.549451 0.811765
181 AHZ 0.54902 0.807229
182 NA7 0.547368 0.945946
183 A3D 0.545455 0.906667
184 7MD 0.544554 0.875
185 6AD 0.544444 0.897436
186 VMS 0.543478 0.8
187 54H 0.543478 0.8
188 AMP DBH 0.54 0.881579
189 TAD 0.539216 0.873418
190 53H 0.537634 0.790698
191 5CA 0.537634 0.811765
192 2AM 0.5375 0.930556
193 6RE 0.536585 0.75
194 ARG AMP 0.529412 0.819277
195 LPA AMP 0.528846 0.807229
196 NAD TDB 0.528302 0.905405
197 NAD IBO 0.528302 0.905405
198 GNH 0.527473 0.921053
199 BTX 0.527273 0.831325
200 52H 0.526882 0.790698
201 NO7 0.526882 0.92
202 NAE 0.526316 0.883117
203 LSS 0.526316 0.772727
204 DSZ 0.526316 0.811765
205 ZAS 0.52439 0.779221
206 IMO 0.52381 0.916667
207 J7C 0.52381 0.759494
208 A3N 0.52381 0.776316
209 5X8 0.522727 0.753247
210 CUU 0.522727 0.958333
211 BT5 0.522523 0.821429
212 AV2 0.521739 0.905405
213 NAQ 0.521739 0.860759
214 8X1 0.521277 0.764045
215 ARU 0.520833 0.85
216 AF3 ADP 3PG 0.518868 0.82716
217 ALF ADP 3PG 0.518868 0.82716
218 OVE 0.518072 0.893333
219 S4M 0.517647 0.659091
220 6MZ 0.517647 0.917808
221 YLY 0.517544 0.8
222 ZID 0.517241 0.906667
223 3AT 0.516484 0.958333
224 AVV 0.515789 0.884615
225 DSH 0.511905 0.716049
226 MAO 0.511628 0.771084
227 NSS 0.510417 0.811765
228 P5A 0.510204 0.755556
229 KAA 0.510204 0.764045
230 GSU 0.510204 0.790698
231 DZD 0.508929 0.873418
232 EAD 0.508475 0.8625
233 NWW 0.506494 0.75
234 DAT 0.505618 0.893333
235 SFG 0.505618 0.74026
236 O02 0.505495 0.934211
237 NVA LMS 0.505155 0.764045
238 9K8 0.50505 0.706522
239 M24 0.504348 0.8625
240 N0B 0.504274 0.809524
241 38V 0.504274 0.875
242 AMP NAD 0.5 0.893333
243 7MC 0.5 0.853659
244 7DD 0.5 0.971831
245 YSA 0.5 0.790698
246 5AD 0.5 0.736111
247 GJV 0.5 0.740741
248 D4F 0.5 0.829268
249 DTP 0.5 0.893333
250 NAJ PZO 0.5 0.860759
251 LEU LMS 0.5 0.741573
252 NDC 0.495935 0.860759
253 EEM 0.494624 0.682353
254 SA8 0.494505 0.698795
255 7D7 0.493333 0.733333
256 NDE 0.491803 0.92
257 P1H 0.491803 0.841463
258 NJP 0.491071 0.933333
259 8PZ 0.490196 0.811765
260 K3K 0.490196 0.792208
261 SAH 0.48913 0.734177
262 SAI 0.48913 0.725
263 0WD 0.486726 0.909091
264 4TA 0.486726 0.797619
265 LQJ 0.485437 0.905405
266 PO4 PO4 A A A A PO4 0.484848 0.890411
267 SMM 0.484211 0.678161
268 S7M 0.484211 0.682353
269 SAM 0.483871 0.682353
270 FB0 0.483871 0.795455
271 7DT 0.483516 0.971831
272 A7D 0.483146 0.766234
273 NAJ PYZ 0.483051 0.819277
274 J4G 0.48 0.907895
275 A5D 0.478261 0.776316
276 ODP 0.477876 0.897436
277 MHZ 0.477778 0.709302
278 71V 0.477273 0.896104
279 A3G 0.476744 0.789474
280 NEC 0.476744 0.736842
281 FDA 0.47619 0.823529
282 Y3J 0.474359 0.716216
283 GGZ 0.474227 0.814815
284 NDP 0.473214 0.909091
285 NPW 0.473214 0.875
286 6C6 0.473118 0.87013
287 6FA 0.472441 0.831325
288 B1U 0.471154 0.747253
289 C2R 0.46988 0.891892
290 AMZ 0.46988 0.90411
291 NZQ 0.469027 0.897436
292 TXP 0.469027 0.909091
293 V47 0.46875 0.773333
294 DDS 0.468085 0.866667
295 6IA 0.468085 0.82716
296 A3S 0.466667 0.8
297 K3E 0.466667 0.782051
298 FAS 0.465116 0.841463
299 SFD 0.465116 0.744681
300 FAD 0.465116 0.841463
301 NWQ 0.464286 0.72973
302 WSA 0.463636 0.8
303 AAT 0.463158 0.698795
304 7C5 0.462264 0.807692
305 62F 0.462121 0.851852
306 PGS 0.461538 0.871795
307 RGT 0.461538 0.945946
308 N5O 0.45977 0.753247
309 D5M 0.45977 0.866667
310 DA 0.45977 0.866667
311 NIA 0.458824 0.835443
312 KOY 0.458716 0.792208
313 2SA 0.458333 0.92
314 2VA 0.456522 0.789474
315 A3T 0.456522 0.810811
316 GEK 0.454545 0.728395
317 QXP 0.454545 0.797619
318 AAM 0.454545 0.957747
319 4YB 0.453704 0.772727
320 FNK 0.451128 0.795455
321 Z5A 0.45082 0.790698
322 0UM 0.45 0.690476
323 N5A 0.449438 0.727273
324 XNP 0.448276 0.8625
325 FAY 0.447761 0.851852
326 NVA 2AD 0.446809 0.75
327 8Q2 0.446429 0.784091
328 62X 0.445545 0.659091
329 N6P 0.445545 0.902778
330 DCA 0.445378 0.813953
331 ETB 0.445378 0.823529
332 RFL 0.444444 0.811765
333 AIR 0.444444 0.888889
334 K2W 0.443396 0.731707
335 NAP 0.442623 0.932432
336 APU 0.442478 0.883117
337 SO8 0.442105 0.779221
338 VRT 0.442105 0.759494
339 GP3 0.442105 0.909091
340 9JJ 0.442029 0.851852
341 PUA 0.441667 0.873418
342 128 0.441441 0.788235
343 A6D 0.441176 0.73494
344 K15 0.441176 0.674419
345 QXG 0.441176 0.788235
346 NAD CJ3 0.440298 0.823529
347 6K6 0.44 0.917808
348 S8M 0.44 0.772152
349 V1N 0.439252 0.905405
350 TAP 0.439024 0.896104
351 K38 0.438095 0.769231
352 0T1 0.438017 0.813953
353 COA 0.438017 0.813953
354 GDP 0.4375 0.907895
355 649 0.4375 0.755556
356 R2V 0.436893 0.797619
357 12D 0.436364 0.797619
358 NAD BBN 0.43609 0.853659
359 NA0 0.435484 0.92
360 GCP 0.434343 0.884615
361 O05 0.432692 0.833333
362 3AD 0.432099 0.794521
363 101 0.431818 0.866667
364 K2H 0.431373 0.746835
365 GSP 0.43 0.8625
366 KY2 0.43 0.722892
367 K3H 0.429907 0.740741
368 HDV 0.428571 0.881579
369 KB1 0.428571 0.690476
370 DG1 0.427419 0.909091
371 CAO 0.427419 0.786517
372 COS 0.427419 0.795455
373 1DG 0.427419 0.909091
374 30N 0.427419 0.744681
375 AMX 0.427419 0.823529
376 9BG 0.42735 0.884615
377 7RP 0.426966 0.915493
378 26A 0.426829 0.753247
379 FA9 0.426573 0.853659
380 P5F 0.425532 0.813953
381 N01 0.425 0.893333
382 GTP 0.424242 0.907895
383 SCO 0.424 0.813953
384 CMX 0.424 0.813953
385 NMN AMP PO4 0.423729 0.858974
386 NHD 0.423729 0.893333
387 KL2 0.423529 0.826667
388 K2K 0.423077 0.728395
389 NX8 0.42268 0.707317
390 AS 0.422222 0.822785
391 7RA 0.422222 0.944444
392 KYB 0.421569 0.722892
393 Q34 0.421053 0.666667
394 FCX 0.420635 0.786517
395 ACO 0.420635 0.786517
396 FAM 0.420635 0.795455
397 QQY 0.420455 0.805195
398 ACK 0.420455 0.849315
399 G1R 0.42 0.896104
400 OZP 0.419643 0.719512
401 F2N 0.41958 0.804598
402 K2R 0.419048 0.868421
403 SXZ 0.419048 0.702381
404 1VU 0.418605 0.786517
405 QBQ 0.418367 0.894737
406 DZ4 0.418367 0.894737
407 CC5 0.417722 0.805556
408 EO7 0.417582 0.8
409 8BR 0.417582 0.894737
410 HAX 0.417323 0.816092
411 GDD 0.416667 0.873418
412 KYE 0.416667 0.705882
413 GKE 0.416667 0.873418
414 GDC 0.416667 0.873418
415 J7V 0.416 0.823529
416 9GM 0.415842 0.909091
417 GNP 0.415842 0.909091
418 D3Y 0.415842 0.779221
419 2MC 0.415385 0.76087
420 TM1 0.415094 0.785714
421 KY5 0.415094 0.716049
422 KXW 0.414414 0.698795
423 3KK 0.414062 0.795455
424 FYN 0.414062 0.813953
425 PLP AAD 0.413223 0.744444
426 CMP 0.413043 0.888889
427 2BA 0.413043 0.902778
428 7L1 0.412698 0.786517
429 Q2P 0.411765 0.666667
430 FAJ 0.410959 0.821429
431 KGP 0.410853 0.721649
432 COK 0.410853 0.795455
433 SOP 0.410853 0.795455
434 CA6 0.410853 0.721649
435 OXK 0.410853 0.795455
436 YZS 0.410853 0.721649
437 MCD 0.410853 0.795455
438 HZ2 0.410714 0.722892
439 2FA 0.409639 0.802632
440 3NZ 0.409524 0.772152
441 KY8 0.409524 0.719512
442 ENQ 0.409524 0.90411
443 QQX 0.409091 0.794872
444 COO 0.409091 0.795455
445 CZF 0.408163 0.918919
446 CMC 0.407692 0.795455
447 NMX 0.407692 0.771739
448 CO6 0.407692 0.795455
449 CNV FAD 0.407143 0.784091
450 FAI 0.406593 0.90411
451 RMB 0.406593 0.861111
452 NWZ 0.40625 0.695122
453 ANZ 0.405405 0.790123
454 NFD 0.404959 0.871795
455 CAJ 0.40458 0.795455
456 SCD 0.40458 0.813953
457 RP1 0.404494 0.831169
458 SP1 0.404494 0.831169
459 FAD NBT 0.404255 0.76087
460 EU9 0.403509 0.696629
461 HY8 0.403509 0.722892
462 KGA 0.402985 0.755319
463 IDP 0.402062 0.906667
464 KH3 0.401786 0.666667
465 SLU 0.401639 0.781609
466 A1S 0.401515 0.795455
467 1HE 0.401515 0.777778
468 BCO 0.401515 0.795455
469 MLC 0.401515 0.795455
470 KGJ 0.401515 0.763441
471 IVC 0.401515 0.804598
472 3HC 0.401515 0.804598
473 COA FLC 0.4 0.781609
474 G 0.4 0.894737
475 5GP 0.4 0.894737
Similar Ligands (3D)
Ligand no: 1; Ligand: AN2; Similar ligands found: 9
No: Ligand Similarity coefficient
1 DGI 0.9340
2 CDP 0.9215
3 TYD 0.9163
4 UDP 0.9115
5 M7G 0.9051
6 GDP MG 0.8945
7 IMP 0.8831
8 FMP 0.8729
9 ADP ALF 0.8651
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 6B3V; Ligand: ANP; 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: 6b3v.bio1) has 79 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 6B3V; Ligand: ANP; 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: 6b3v.bio1) has 79 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 6B3V; Ligand: 7DQ; 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: 6b3v.bio1) has 85 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 6B3V; Ligand: 7DQ; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 6b3v.bio1) has 85 residues
No: Leader PDB Ligand Sequence Similarity
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