Receptor
PDB id Resolution Class Description Source Keywords
6R0P 1.6 Å NON-ENZYME: STRUCTURAL GETAH VIRUS MACRO DOMAIN IN COMPLEX WITH ADPR IN DOUBLE OPEN CONFORMATION GETAH VIRUS MACRO DOMAIN GETAH VIRUS VIRAL PROTEIN
Ref.: SNAPSHOTS OF ADP-RIBOSE BOUND TO GETAH VIRUS MACRO REVEAL AN INTRIGUING CHOREOGRAPHY. SCI REP V. 10 14422 2020
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
JNT B:201;
A:201;
 Valid;
Valid;
 Atoms found MORE than expected: % Diff = 2;
Atoms found MORE than expected: % Diff = 2;
 submit data
561.332 C15 H25 N5 O14 P2 c1nc(...
ACT A:202;
 Invalid;
 none;
 submit data
59.044 C2 H3 O2 CC(=O...
EDO A:203;
 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
6R0P 1.6 Å NON-ENZYME: STRUCTURAL GETAH VIRUS MACRO DOMAIN IN COMPLEX WITH ADPR IN DOUBLE OPEN CONFORMATION GETAH VIRUS MACRO DOMAIN GETAH VIRUS VIRAL PROTEIN
Ref.: SNAPSHOTS OF ADP-RIBOSE BOUND TO GETAH VIRUS MACRO REVEAL AN INTRIGUING CHOREOGRAPHY. SCI REP V. 10 14422 2020
Members (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 7 families.
1 6R0G - APR C15 H23 N5 O14 P2 c1nc(c2c(n....
2 6R0T - JNT C15 H25 N5 O14 P2 c1nc(c2c(n....
3 6R0P - JNT C15 H25 N5 O14 P2 c1nc(c2c(n....
4 6R0F - AR6 C15 H23 N5 O14 P2 c1nc(c2c(n....
70% Homology Family (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 6R0G - APR C15 H23 N5 O14 P2 c1nc(c2c(n....
2 6R0T - JNT C15 H25 N5 O14 P2 c1nc(c2c(n....
3 6R0P - JNT C15 H25 N5 O14 P2 c1nc(c2c(n....
4 6R0F - AR6 C15 H23 N5 O14 P2 c1nc(c2c(n....
5 3GPO Kd = 5 uM APR C15 H23 N5 O14 P2 c1nc(c2c(n....
6 3GPQ - A A A n/a n/a
50% Homology Family (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 6R0G - APR C15 H23 N5 O14 P2 c1nc(c2c(n....
2 6R0T - JNT C15 H25 N5 O14 P2 c1nc(c2c(n....
3 6R0P - JNT C15 H25 N5 O14 P2 c1nc(c2c(n....
4 6R0F - AR6 C15 H23 N5 O14 P2 c1nc(c2c(n....
5 3GPO Kd = 5 uM APR C15 H23 N5 O14 P2 c1nc(c2c(n....
6 3GPQ - A A A n/a n/a
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: JNT; Similar ligands found: 383
No: Ligand ECFP6 Tc MDL keys Tc
1 JNT 1 1
2 A2D 0.775 0.945205
3 BA3 0.73494 0.945205
4 AR6 0.732558 0.945205
5 APR 0.732558 0.945205
6 AP5 0.72619 0.945205
7 B4P 0.72619 0.945205
8 M33 0.709302 0.932432
9 ADP 0.705882 0.945205
10 AGS 0.704545 0.896104
11 HEJ 0.701149 0.945205
12 ATP 0.701149 0.945205
13 AN2 0.697674 0.932432
14 AT4 0.697674 0.907895
15 AQP 0.693182 0.945205
16 5FA 0.693182 0.945205
17 AD9 0.685393 0.92
18 ACP 0.681818 0.945946
19 HQG 0.677419 0.932432
20 9X8 0.659794 0.896104
21 OAD 0.659794 0.92
22 AMP 0.654762 0.917808
23 A 0.654762 0.917808
24 A22 0.652632 0.932432
25 ANP 0.652174 0.92
26 ACQ 0.652174 0.945946
27 ADX 0.651685 0.851852
28 CA0 0.651685 0.92
29 50T 0.644444 0.906667
30 KG4 0.644444 0.92
31 A1R 0.639175 0.96
32 A3R 0.639175 0.96
33 ATF 0.638298 0.907895
34 PRX 0.637363 0.894737
35 45A 0.632184 0.893333
36 ABM 0.632184 0.893333
37 48N 0.632075 0.897436
38 SRP 0.631579 0.933333
39 6YZ 0.631579 0.945946
40 8LH 0.631579 0.907895
41 SRA 0.627907 0.87013
42 AMP MG 0.627907 0.90411
43 5AL 0.62766 0.906667
44 ADQ 0.622449 0.945946
45 4AD 0.622449 0.921053
46 8LQ 0.618557 0.907895
47 A12 0.617977 0.933333
48 AP2 0.617977 0.933333
49 AHX 0.616162 0.922078
50 3OD 0.613861 0.92
51 8QN 0.612245 0.906667
52 KMQ 0.61165 0.907895
53 8LE 0.610526 0.871795
54 FB0 0.609756 0.827586
55 6FA 0.608 0.865854
56 PAJ 0.606061 0.886076
57 ADP BEF 0.604396 0.917808
58 ADP MG 0.604396 0.917808
59 AFH 0.603774 0.910256
60 APC 0.602151 0.933333
61 QA7 0.602041 0.871795
62 TAT 0.6 0.907895
63 FDA 0.6 0.835294
64 T99 0.6 0.907895
65 FAS 0.598425 0.876543
66 FAD 0.598425 0.876543
67 FYA 0.598039 0.932432
68 BIS 0.598039 0.884615
69 AU1 0.597826 0.92
70 RBY 0.595745 0.933333
71 ADV 0.595745 0.933333
72 25L 0.592233 0.932432
73 AMO 0.59 0.933333
74 SFD 0.585938 0.755319
75 AP0 0.585586 0.873418
76 DLL 0.584158 0.906667
77 00A 0.584158 0.860759
78 TXA 0.582524 0.907895
79 PTJ 0.582524 0.85
80 6V0 0.581818 0.873418
81 TXD 0.581818 0.909091
82 25A 0.58 0.918919
83 5SV 0.58 0.85
84 OOB 0.58 0.906667
85 OZV 0.58 0.945205
86 ATP MG 0.578947 0.917808
87 APC MG 0.578947 0.893333
88 ADP PO3 0.578947 0.917808
89 OMR 0.576577 0.853659
90 TXE 0.576577 0.909091
91 FAY 0.575758 0.8875
92 BEF ADP 0.572917 0.893333
93 LAD 0.572816 0.886076
94 PR8 0.572816 0.898734
95 ANP MG 0.571429 0.906667
96 RFL 0.571429 0.845238
97 ADJ 0.570175 0.853659
98 MAP 0.57 0.896104
99 GTA 0.568807 0.841463
100 DQV 0.568807 0.932432
101 62F 0.568182 0.911392
102 FNK 0.568182 0.806818
103 DND 0.567568 0.907895
104 NB8 0.567308 0.897436
105 ME8 0.567308 0.841463
106 G3A 0.564815 0.873418
107 3UK 0.563107 0.894737
108 LMS 0.561798 0.807229
109 V2G 0.561224 0.922078
110 XAH 0.560748 0.864198
111 G5P 0.559633 0.873418
112 GA7 0.559633 0.933333
113 B5V 0.557692 0.883117
114 WAQ 0.557692 0.909091
115 ALF ADP 0.555556 0.848101
116 COD 0.555556 0.857143
117 VO4 ADP 0.555556 0.894737
118 DAL AMP 0.554455 0.881579
119 NAI 0.553571 0.884615
120 NAX 0.553571 0.875
121 SON 0.553191 0.907895
122 1ZZ 0.552381 0.841463
123 B5Y 0.551402 0.871795
124 FA5 0.551402 0.907895
125 GAP 0.55102 0.894737
126 9ZD 0.54902 0.860759
127 9ZA 0.54902 0.860759
128 P5F 0.546763 0.825581
129 A2R 0.544554 0.932432
130 L3W 0.54386 0.907895
131 9SN 0.542056 0.85
132 UP5 0.539823 0.896104
133 CNA 0.538462 0.907895
134 JB6 0.537736 0.909091
135 B5M 0.537037 0.871795
136 F2R 0.533898 0.865854
137 4UU 0.531532 0.871795
138 139 0.529915 0.898734
139 F2N 0.528169 0.816092
140 FAJ 0.527778 0.855422
141 4UV 0.527273 0.871795
142 A4P 0.525862 0.823529
143 FA9 0.524476 0.865854
144 LAQ 0.522124 0.841463
145 80F 0.520661 0.843373
146 2A5 0.520408 0.945946
147 ADP BMA 0.518868 0.92
148 YLP 0.517544 0.865854
149 YLB 0.517241 0.865854
150 4TC 0.517241 0.897436
151 T5A 0.516949 0.865854
152 AOC 0.516129 0.8
153 ITT 0.515464 0.891892
154 7D4 0.515464 0.881579
155 PAP 0.515152 0.931507
156 ATR 0.515152 0.917808
157 AMP DBH 0.513514 0.87013
158 4UW 0.513043 0.839506
159 RAB 0.511905 0.847222
160 ADN 0.511905 0.847222
161 XYA 0.511905 0.847222
162 5AS 0.510417 0.802326
163 TSB 0.509615 0.8
164 TYM 0.508621 0.907895
165 A3D 0.508197 0.894737
166 7D3 0.505263 0.881579
167 SSA 0.504854 0.823529
168 YLC 0.504274 0.864198
169 NAD 0.504132 0.906667
170 BTX 0.504132 0.843373
171 TAD 0.5 0.886076
172 BT5 0.5 0.833333
173 52H 0.5 0.761364
174 5N5 0.5 0.821918
175 IOT 0.495798 0.855422
176 ALF ADP 3PG 0.495726 0.839506
177 AF3 ADP 3PG 0.495726 0.839506
178 ATP A 0.495495 0.905405
179 ATP A A A 0.495495 0.905405
180 5CA 0.495238 0.823529
181 A5A 0.495146 0.788235
182 JSQ 0.49505 0.896104
183 HFD 0.49505 0.896104
184 EP4 0.494382 0.734177
185 A4D 0.494253 0.821918
186 5CD 0.494253 0.783784
187 YLA 0.491667 0.865854
188 UPA 0.491525 0.909091
189 7MD 0.491228 0.911392
190 ARG AMP 0.491228 0.831325
191 MYR AMP 0.490909 0.819277
192 NA7 0.490741 0.959459
193 AYB 0.487603 0.855422
194 NSS 0.485981 0.802326
195 UBG 0.485714 0.865854
196 VMS 0.485714 0.770115
197 54H 0.485714 0.770115
198 NO7 0.485714 0.907895
199 P1H 0.484848 0.831325
200 A3P 0.484536 0.917808
201 NVA LMS 0.481481 0.755556
202 53H 0.481132 0.761364
203 G5A 0.480392 0.802326
204 NAE 0.480315 0.871795
205 D4F 0.480315 0.819277
206 H1Q 0.48 0.88
207 7D5 0.478261 0.855263
208 AR6 AR6 0.478261 0.893333
209 EAD 0.476923 0.851852
210 AVV 0.476636 0.922078
211 NAQ 0.476562 0.85
212 3AT 0.475728 0.945205
213 6MZ 0.474227 0.88
214 3DH 0.473118 0.753247
215 M2T 0.472527 0.716049
216 DTA 0.472527 0.766234
217 LSS 0.472222 0.764045
218 DSZ 0.472222 0.802326
219 PPS 0.471154 0.829268
220 6AD 0.471154 0.8625
221 AHZ 0.470085 0.797619
222 A2P 0.469388 0.90411
223 3AM 0.468085 0.90411
224 MTA 0.467391 0.753247
225 8X1 0.46729 0.775281
226 NAD IBO 0.466667 0.893333
227 NAD TDB 0.466667 0.893333
228 7MC 0.466667 0.888889
229 LPA AMP 0.466102 0.819277
230 6YU 0.465839 0.774194
231 CUU 0.465347 0.945205
232 LEU LMS 0.463636 0.733333
233 NDE 0.462687 0.883117
234 N0B 0.461538 0.865854
235 ZID 0.461538 0.894737
236 YLY 0.460938 0.855422
237 M24 0.460938 0.829268
238 A7D 0.46 0.802632
239 P5A 0.459459 0.786517
240 KAA 0.459459 0.775281
241 GSU 0.459459 0.781609
242 6RE 0.458333 0.7625
243 NAJ PZO 0.456693 0.82716
244 CNV FAD 0.455172 0.795455
245 ARU 0.454545 0.817073
246 AV2 0.45283 0.868421
247 DZD 0.452381 0.910256
248 YSA 0.452174 0.781609
249 FAD NBT 0.452055 0.752688
250 TXP 0.451613 0.897436
251 5X8 0.45098 0.766234
252 IMO 0.44898 0.878378
253 A3N 0.44898 0.789474
254 J7C 0.44898 0.772152
255 NJP 0.448 0.896104
256 ZAS 0.447917 0.746835
257 V3L 0.447619 0.918919
258 DTP 0.447619 0.906667
259 6IA 0.447619 0.839506
260 NDC 0.445255 0.873418
261 AMP NAD 0.444444 0.881579
262 S4M 0.444444 0.709302
263 0WD 0.444444 0.873418
264 9K8 0.442478 0.698925
265 2AM 0.442105 0.917808
266 DCA 0.44186 0.847059
267 ETB 0.44186 0.835294
268 MAO 0.44 0.761905
269 38V 0.439394 0.864198
270 2SA 0.439252 0.907895
271 DSH 0.438776 0.772152
272 6C6 0.438095 0.883117
273 O02 0.438095 0.897436
274 DAT 0.436893 0.906667
275 SFG 0.436893 0.753247
276 ODP 0.436508 0.8625
277 COA 0.435115 0.847059
278 0T1 0.435115 0.847059
279 DAL FAD PER 0.434211 0.769231
280 J4G 0.433628 0.896104
281 4TA 0.433071 0.831325
282 NDP 0.432 0.873418
283 NPW 0.432 0.864198
284 NAJ PYZ 0.431818 0.788235
285 A3S 0.431373 0.837838
286 8PZ 0.431034 0.802326
287 FAD CNX 0.430464 0.729167
288 GJV 0.43 0.753086
289 9JJ 0.42953 0.841463
290 NZQ 0.428571 0.886076
291 SA8 0.428571 0.710843
292 FAD T2C 0.428571 0.771739
293 NWW 0.428571 0.739726
294 OVE 0.428571 0.881579
295 P6G FDA 0.427632 0.816092
296 AMX 0.425373 0.857143
297 CAO 0.425373 0.818182
298 COS 0.425373 0.827586
299 30N 0.425373 0.774194
300 SAH 0.424528 0.746835
301 SAI 0.424528 0.7375
302 6K6 0.423423 0.905405
303 A3T 0.423077 0.824324
304 WSA 0.422764 0.790698
305 CMX 0.422222 0.847059
306 SCO 0.422222 0.847059
307 SMM 0.422018 0.689655
308 XNP 0.421875 0.829268
309 DDS 0.420561 0.855263
310 SAM 0.420561 0.694118
311 5AD 0.420455 0.726027
312 CA6 0.42029 0.75
313 COK 0.42029 0.827586
314 OXK 0.42029 0.827586
315 7C5 0.420168 0.775
316 FCX 0.419118 0.818182
317 FAM 0.419118 0.827586
318 ACO 0.419118 0.818182
319 7DT 0.419048 0.931507
320 K3K 0.418803 0.805195
321 RGT 0.418803 0.907895
322 P33 FDA 0.418301 0.788889
323 Y3J 0.417582 0.706667
324 7DD 0.417476 0.931507
325 EEM 0.416667 0.694118
326 HAX 0.416058 0.827586
327 LQJ 0.415254 0.918919
328 B1U 0.415254 0.72043
329 A5D 0.415094 0.766234
330 Z5A 0.414815 0.781609
331 GGZ 0.414414 0.804878
332 SCD 0.414286 0.847059
333 2MC 0.414286 0.791209
334 PGS 0.413462 0.8375
335 MHZ 0.413462 0.741176
336 FYN 0.413043 0.847059
337 3KK 0.413043 0.827586
338 KGA 0.412587 0.765957
339 PO4 PO4 A A A A PO4 0.412281 0.878378
340 7L1 0.411765 0.818182
341 K3E 0.411765 0.794872
342 71V 0.411765 0.860759
343 KGJ 0.411348 0.774194
344 GEK 0.410714 0.740741
345 KGP 0.410072 0.75
346 MCD 0.410072 0.827586
347 YZS 0.410072 0.75
348 SOP 0.410072 0.827586
349 A3G 0.41 0.826667
350 NEC 0.41 0.75
351 S7M 0.409091 0.694118
352 FAD NBA 0.408805 0.747368
353 COO 0.408451 0.827586
354 YE1 0.408451 0.837209
355 CO6 0.407143 0.827586
356 CMC 0.407143 0.827586
357 1VU 0.407143 0.818182
358 NMX 0.407143 0.782609
359 FAE 0.406897 0.865854
360 KOY 0.406504 0.782051
361 PUA 0.406015 0.8625
362 AAM 0.405941 0.917808
363 G1R 0.405405 0.860759
364 O05 0.405172 0.86747
365 1PR 0.405172 0.871795
366 TAP 0.404412 0.860759
367 CAJ 0.404255 0.827586
368 AAT 0.40367 0.753086
369 128 0.403226 0.738636
370 1GZ 0.402778 0.818182
371 KFV 0.402778 0.757895
372 NVA 2AD 0.401869 0.78481
373 4YB 0.401639 0.764045
374 NA0 0.40146 0.883117
375 A1S 0.401408 0.827586
376 1HE 0.401408 0.808989
377 BCO 0.401408 0.827586
378 IVC 0.401408 0.837209
379 MLC 0.401408 0.827586
380 3HC 0.401408 0.837209
381 1CZ 0.401361 0.818182
382 649 0.4 0.766667
383 7D7 0.4 0.746667
Similar Ligands (3D)
Ligand no: 1; Ligand: JNT; 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 : 6R0P; Ligand: JNT; Similar sites found with APoc: 10
This union binding pocket(no: 1) in the query (biounit: 6r0p.bio2) has 27 residues
No: Leader PDB Ligand Sequence Similarity
1 5LW0 AR6 11.9048
2 5LW0 AR6 11.9048
3 3EWP APR 26.1905
4 5CB3 APR 31.5476
5 2FAV APR 33.3333
6 3EWR APR 36.3095
7 6WOJ APR 39.881
8 6WOJ APR 39.881
9 6WOJ APR 39.881
10 6WOJ APR 39.881
Pocket No.: 2; Query (leader) PDB : 6R0P; Ligand: JNT; Similar sites found with APoc: 13
This union binding pocket(no: 2) in the query (biounit: 6r0p.bio1) has 28 residues
No: Leader PDB Ligand Sequence Similarity
1 5LW0 AR6 11.9048
2 5LW0 AR6 11.9048
3 3EWP APR 26.1905
4 5CB3 APR 31.5476
5 2FAV APR 33.3333
6 3EWR APR 36.3095
7 2BFR ADP 37.5
8 6WOJ APR 39.881
9 6WOJ APR 39.881
10 6WOJ APR 39.881
11 6WOJ APR 39.881
12 4IQY AR6 40.4762
13 4IQY AR6 40.4762
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