Receptor
PDB id Resolution Class Description Source Keywords
4J5R 1.25 Å EC: 3.5.1.- TARG1 (C6ORF130), TERMINAL ADP-RIBOSE GLYCOHYDROLASE 1 BOUND HPD HOMO SAPIENS DNA REPAIR CELLULAR SIGNALING MACRO DOMAIN GLYCOHYDROLASEADP RIBOSE PARP ADP-RIBOSE HYDROLASE
Ref.: DEFICIENCY OF TERMINAL ADP-RIBOSE PROTEIN GLYCOHYDR TARG1/C6ORF130 IN NEURODEGENERATIVE DISEASE. EMBO J. V. 32 1225 2013
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
EDO A:206;
B:206;
A:205;
B:205;
B:203;
A:204;
B:204;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
none;
submit data
62.068 C2 H6 O2 C(CO)...
A1R A:201;
B:201;
Valid;
Valid;
none;
none;
submit data
542.332 C15 H24 N6 O12 P2 c1nc(...
CL A:203;
B:202;
A:202;
Invalid;
Invalid;
Invalid;
none;
none;
none;
submit data
35.453 Cl [Cl-]
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4J5R 1.25 Å EC: 3.5.1.- TARG1 (C6ORF130), TERMINAL ADP-RIBOSE GLYCOHYDROLASE 1 BOUND HPD HOMO SAPIENS DNA REPAIR CELLULAR SIGNALING MACRO DOMAIN GLYCOHYDROLASEADP RIBOSE PARP ADP-RIBOSE HYDROLASE
Ref.: DEFICIENCY OF TERMINAL ADP-RIBOSE PROTEIN GLYCOHYDR TARG1/C6ORF130 IN NEURODEGENERATIVE DISEASE. EMBO J. V. 32 1225 2013
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 27 families.
1 4J5R - A1R C15 H24 N6 O12 P2 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 25 families.
1 4J5R - A1R C15 H24 N6 O12 P2 c1nc(c2c(n....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 18 families.
1 4J5R - A1R C15 H24 N6 O12 P2 c1nc(c2c(n....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: A1R; Similar ligands found: 314
No: Ligand ECFP6 Tc MDL keys Tc
1 A1R 1 1
2 A2D 0.78481 0.907895
3 BA3 0.743902 0.907895
4 AP5 0.73494 0.907895
5 B4P 0.73494 0.907895
6 AN2 0.72619 0.896104
7 AR6 0.72093 0.907895
8 APR 0.72093 0.907895
9 ADP 0.714286 0.907895
10 ATP 0.709302 0.907895
11 AQP 0.701149 0.907895
12 5FA 0.701149 0.907895
13 M33 0.697674 0.896104
14 AGS 0.693182 0.8625
15 AD9 0.693182 0.884615
16 SAP 0.693182 0.8625
17 ACP 0.689655 0.909091
18 AMP 0.662651 0.881579
19 A 0.662651 0.881579
20 A22 0.659574 0.896104
21 ACQ 0.659341 0.909091
22 ANP 0.659341 0.884615
23 ADX 0.659091 0.821429
24 CA0 0.659091 0.884615
25 5AL 0.652174 0.871795
26 50T 0.651685 0.871795
27 ATF 0.645161 0.873418
28 PRX 0.644444 0.860759
29 ABM 0.639535 0.858974
30 SRP 0.638298 0.922078
31 3OD 0.636364 0.884615
32 OAD 0.632653 0.884615
33 ADQ 0.628866 0.909091
34 AMP MG 0.627907 0.835443
35 A12 0.625 0.922078
36 AP2 0.625 0.922078
37 8QN 0.618557 0.871795
38 SRA 0.616279 0.8375
39 4AD 0.612245 0.910256
40 AMO 0.612245 0.922078
41 PR8 0.61 0.936709
42 APC 0.608696 0.922078
43 TAT 0.606383 0.873418
44 AU1 0.604396 0.884615
45 ADP MG 0.604396 0.848101
46 BIS 0.60396 0.851852
47 G3A 0.6 0.841463
48 25L 0.598039 0.896104
49 BEF ADP 0.597826 0.82716
50 ADP BEF 0.597826 0.82716
51 PAJ 0.59596 0.853659
52 G5P 0.59434 0.841463
53 LAD 0.594059 0.924051
54 AP0 0.590909 0.841463
55 00A 0.59 0.829268
56 AHX 0.59 0.911392
57 ME8 0.588235 0.833333
58 NB8 0.588235 0.8875
59 DND 0.587156 0.873418
60 NXX 0.587156 0.873418
61 NAI 0.587156 0.851852
62 25A 0.585859 0.883117
63 5SV 0.585859 0.841463
64 OOB 0.585859 0.871795
65 RBY 0.585106 0.922078
66 ADP PO3 0.585106 0.881579
67 ADV 0.585106 0.922078
68 TXE 0.581818 0.898734
69 ATP MG 0.578947 0.848101
70 WAQ 0.578431 0.898734
71 ADP ALF 0.57732 0.817073
72 ALF ADP 0.57732 0.817073
73 MAP 0.575758 0.8625
74 ADJ 0.575221 0.890244
75 DLL 0.574257 0.871795
76 GTA 0.574074 0.811765
77 PTJ 0.572816 0.819277
78 FYA 0.572816 0.921053
79 NAX 0.572727 0.865854
80 TXD 0.572727 0.898734
81 6V0 0.572727 0.864198
82 FA5 0.571429 0.897436
83 YAP 0.571429 0.886076
84 3UK 0.568627 0.860759
85 AFH 0.564815 0.876543
86 48N 0.563636 0.864198
87 9SN 0.561905 0.819277
88 T5A 0.561404 0.879518
89 SON 0.55914 0.897436
90 UP5 0.558559 0.8625
91 1ZZ 0.557692 0.833333
92 TXA 0.557692 0.873418
93 A4P 0.557522 0.837209
94 GAP 0.556701 0.884615
95 CNA 0.556522 0.897436
96 VO4 ADP 0.555556 0.871795
97 ADP VO4 0.555556 0.871795
98 ANP MG 0.555556 0.839506
99 OMR 0.553571 0.845238
100 XAH 0.551402 0.901235
101 YLP 0.54955 0.902439
102 139 0.547826 0.9125
103 DAL AMP 0.544554 0.848101
104 2A5 0.541667 0.909091
105 TYM 0.539823 0.897436
106 7D4 0.536842 0.871795
107 4UU 0.536364 0.839506
108 4TC 0.535088 0.864198
109 YLC 0.535088 0.901235
110 YLB 0.535088 0.902439
111 A2R 0.534653 0.896104
112 COD 0.533898 0.892857
113 4UV 0.53211 0.839506
114 7D3 0.526882 0.871795
115 LAQ 0.526786 0.833333
116 YLY 0.52459 0.891566
117 ADP BMA 0.52381 0.884615
118 NA7 0.52381 0.947368
119 AOC 0.521739 0.769231
120 YLA 0.521368 0.902439
121 NAD 0.521008 0.871795
122 ITT 0.520833 0.857143
123 PAP 0.520408 0.894737
124 ATR 0.520408 0.881579
125 RAB 0.518072 0.813333
126 XYA 0.518072 0.813333
127 ADN 0.518072 0.813333
128 4UW 0.517544 0.809524
129 AYB 0.516949 0.891566
130 5AS 0.515789 0.795455
131 IOT 0.512821 0.891566
132 A3D 0.512397 0.860759
133 AVV 0.509615 0.911392
134 MYR AMP 0.509259 0.811765
135 UPA 0.508621 0.875
136 BTX 0.508333 0.857143
137 5N5 0.505882 0.813333
138 A A 0.504673 0.858974
139 BT5 0.504132 0.847059
140 A4D 0.5 0.789474
141 7D5 0.5 0.846154
142 JB6 0.5 0.875
143 5CD 0.5 0.753247
144 ATP A A A 0.5 0.87013
145 EP4 0.5 0.728395
146 7MD 0.495575 0.925
147 TYR AMP 0.495495 0.85
148 3AT 0.49505 0.907895
149 DTP 0.49505 0.921053
150 EAD 0.492188 0.843373
151 TAD 0.491228 0.876543
152 P5A 0.490741 0.820225
153 54H 0.490385 0.744444
154 VMS 0.490385 0.744444
155 A3P 0.489583 0.881579
156 MTA 0.488889 0.725
157 N0B 0.488189 0.902439
158 AF3 ADP 3PG 0.487179 0.809524
159 ARG AMP 0.486957 0.845238
160 TSB 0.485714 0.772727
161 A5A 0.485437 0.761364
162 G5A 0.485149 0.816092
163 DAT 0.484848 0.921053
164 NAE 0.484127 0.839506
165 LPA AMP 0.482759 0.811765
166 AR6 AR6 0.482456 0.858974
167 SSA 0.480769 0.816092
168 NAQ 0.480315 0.819277
169 DZD 0.479675 0.924051
170 3DH 0.478261 0.725
171 AMP DBH 0.477876 0.8375
172 M2T 0.477778 0.690476
173 DTA 0.477778 0.759494
174 P1H 0.477273 0.823529
175 GSU 0.477064 0.775281
176 DSZ 0.476636 0.795455
177 ZID 0.476562 0.860759
178 52H 0.47619 0.736264
179 PPS 0.475728 0.8
180 6AD 0.475728 0.831325
181 NJP 0.47541 0.8625
182 ALF ADP 3PG 0.474576 0.809524
183 LA8 ALF 3PG 0.474576 0.809524
184 A2P 0.474227 0.868421
185 AHZ 0.474138 0.770115
186 3AM 0.473118 0.868421
187 5CA 0.471698 0.816092
188 53H 0.471698 0.736264
189 4TA 0.471545 0.845238
190 0WD 0.471545 0.841463
191 5X8 0.47 0.759494
192 M24 0.464567 0.8
193 NAD IBO 0.463415 0.817073
194 FDA 0.463235 0.827586
195 6RE 0.463158 0.777778
196 NSS 0.462963 0.795455
197 LSS 0.462963 0.758242
198 NAJ PZO 0.460317 0.797619
199 6FA 0.459854 0.857143
200 FB0 0.459259 0.862069
201 NDC 0.459259 0.864198
202 NDP 0.459016 0.841463
203 ARU 0.458716 0.809524
204 DSH 0.458333 0.810127
205 7MC 0.458333 0.902439
206 AV2 0.457143 0.835443
207 NZQ 0.455285 0.853659
208 NDE 0.455224 0.85
209 A3N 0.453608 0.782051
210 J7C 0.453608 0.7875
211 IMO 0.453608 0.844156
212 FAD 0.453237 0.86747
213 FAS 0.453237 0.86747
214 SFD 0.453237 0.75
215 ZAS 0.452632 0.7625
216 V3L 0.451923 0.883117
217 ODP 0.451613 0.831325
218 KAA 0.45045 0.808989
219 GJV 0.44898 0.768293
220 S4M 0.44898 0.744186
221 FAY 0.447552 0.878049
222 NPW 0.447154 0.855422
223 2AM 0.446809 0.881579
224 NAJ PYZ 0.446154 0.8
225 NVA LMS 0.445455 0.73913
226 MAO 0.444444 0.797619
227 RFL 0.444444 0.837209
228 TXP 0.443548 0.8875
229 YSA 0.443478 0.775281
230 D5M 0.443299 0.894737
231 DA 0.443299 0.894737
232 SAH 0.442308 0.7625
233 LEU LMS 0.441441 0.73913
234 SFG 0.441176 0.769231
235 FNK 0.440559 0.820225
236 SMM 0.439252 0.704545
237 DDS 0.438095 0.87013
238 G A A A 0.436508 0.819277
239 A7D 0.435644 0.794872
240 EEM 0.433962 0.709302
241 U A G G 0.433071 0.807229
242 OVE 0.43299 0.848101
243 SA8 0.432692 0.746988
244 AMP NAD 0.431818 0.82716
245 62F 0.430556 0.901235
246 A3G 0.428571 0.842105
247 A A A 0.428571 0.921053
248 GP3 0.428571 0.841463
249 6C6 0.428571 0.897436
250 SAI 0.428571 0.753086
251 Z5A 0.428571 0.795455
252 FA9 0.427632 0.879518
253 P5F 0.426667 0.818182
254 WSA 0.42623 0.784091
255 5AD 0.425287 0.697368
256 XNP 0.425197 0.821429
257 G2R 0.424779 0.876543
258 6IA 0.424528 0.853659
259 SAM 0.424528 0.709302
260 7C5 0.423729 0.746988
261 7DT 0.423077 0.894737
262 RGT 0.422414 0.873418
263 G1R 0.422018 0.829268
264 7DD 0.421569 0.894737
265 A3S 0.421569 0.828947
266 GNH 0.420561 0.829268
267 7D7 0.420455 0.74026
268 PUA 0.419847 0.876543
269 A5D 0.419048 0.759494
270 GGZ 0.418182 0.776471
271 TAP 0.41791 0.829268
272 MHZ 0.417476 0.776471
273 COA 0.416667 0.882353
274 PO4 PO4 A A A A PO4 0.415929 0.844156
275 71V 0.415842 0.829268
276 CMX 0.414815 0.882353
277 S8M 0.414414 0.777778
278 NEC 0.414141 0.74359
279 A3T 0.413462 0.792208
280 S7M 0.412844 0.709302
281 GTP 0.412844 0.839506
282 DCA 0.412214 0.882353
283 ETB 0.412214 0.848837
284 F2N 0.411765 0.829545
285 GDP 0.411215 0.839506
286 NAP 0.410448 0.860759
287 AS 0.41 0.85
288 GCP 0.409091 0.841463
289 AMX 0.407407 0.892857
290 AAT 0.407407 0.790123
291 DG1 0.407407 0.841463
292 1DG 0.407407 0.841463
293 N6P 0.40708 0.831169
294 Y3J 0.406593 0.679487
295 128 0.406504 0.714286
296 0T1 0.406015 0.882353
297 GSP 0.405405 0.8
298 4YB 0.404959 0.758242
299 CC5 0.404494 0.786667
300 SCO 0.404412 0.882353
301 NA0 0.404412 0.85
302 101 0.40404 0.894737
303 PGS 0.403846 0.807229
304 2SA 0.40367 0.897436
305 K15 0.403509 0.741176
306 G2Q 0.403509 0.876543
307 V1N 0.403361 0.858974
308 NHD 0.403101 0.848101
309 CA6 0.402878 0.78125
310 3AD 0.402174 0.8
311 3D1 0.402174 0.84
312 3L1 0.402174 0.84
313 6K6 0.401786 0.894737
314 GEK 0.401786 0.756098
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4J5R; Ligand: A1R; Similar sites found: 38
This union binding pocket(no: 1) in the query (biounit: 4j5r.bio3) has 25 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 5HWK BEZ 0.0163 0.41901 None
2 3QMN A3P 0.02498 0.4091 None
3 3B6C SDN 0.03257 0.40093 None
4 1LES GLC FRU 0.0286 0.4006 None
5 3GPO APR 0.000003215 0.53022 2.05479
6 3EGI ADP 0.01571 0.41751 2.05479
7 5DUS APR 0.0000000109 0.63783 2.73973
8 5LW0 AR6 0.0000006142 0.55009 2.73973
9 1XPJ TLA 0.002822 0.47209 3.1746
10 5LAU AR6 0.0000005663 0.55171 3.42466
11 4A91 GLU 0.01905 0.41631 3.42466
12 4ZNO SUC 0.02246 0.41528 4.10959
13 3LAD FAD 0.01043 0.40898 4.10959
14 5JDC 6JP 0.02239 0.40528 4.10959
15 5JDI 6JO 0.03403 0.40142 4.10959
16 1GXU 2HP 0.004761 0.46619 4.3956
17 2FAV APR 0.0000002692 0.57894 4.79452
18 5GVR LMR 0.03507 0.40573 5.47945
19 3SIG AR6 0.000002352 0.52312 6.16438
20 5C2N NAG 0.02543 0.40812 8.33333
21 2GND MAN 0.02535 0.40955 8.90411
22 1Q8S MAN MMA 0.03774 0.40067 8.90411
23 1NJR XYL 0.00005859 0.4555 9.58904
24 5FSY AR6 0.000001359 0.55726 10.274
25 5I49 2KH 0.01757 0.40658 10.9589
26 5HVJ ANP 0.02681 0.40635 12.3288
27 5FA6 FAD 0.03037 0.40625 13.6986
28 5FA6 NAP 0.03114 0.40625 13.6986
29 3I7S PYR 0.01217 0.4288 14.3836
30 1XXR MAN 0.03324 0.40291 15.7534
31 2ZX2 RAM 0.02858 0.40735 17.1233
32 4L2H AR6 AR6 0.0000128 0.45131 19.863
33 4D86 ADP 0.00002064 0.51278 23.2877
34 3EWP APR 0.0000006143 0.53197 26.0274
35 2BFR ADP 0.00000009394 0.59243 32.8767
36 3EWR APR 0.0000001412 0.57463 37.6712
37 3IID APR 0.0000003717 0.53269 42.4658
38 5M3E APR 0.000000001591 0.67312 47.9452
Pocket No.: 2; Query (leader) PDB : 4J5R; Ligand: A1R; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 4j5r.bio3) has 23 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 4J5R; Ligand: A1R; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 4j5r.bio1) has 25 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 4J5R; Ligand: A1R; Similar sites found: 5
This union binding pocket(no: 4) in the query (biounit: 4j5r.bio2) has 23 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4B2D SER 0.02547 0.40549 3.42466
2 2E5V FAD 0.006882 0.42372 5.47945
3 3CQL NAG 0.01988 0.41291 6.84932
4 1D6Z HY1 0.01111 0.42294 8.21918
5 3OF1 CMP 0.01761 0.40339 8.90411
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