Receptor
PDB id Resolution Class Description Source Keywords
1OG1 2 Å EC: 2.4.2.31 CRYSTAL STRUCTURE OF THE EUCARYOTIC MONO-ADP-RIBOSYLTRANSFER IN COMPLEX WITH TAD RATTUS NORVEGICUS TRANSFERASE ADP-RIBOSYLTRANSFERASE IMMUNO-REGULATION
Ref.: SUBSTRATE BINDING AND CATALYSIS OF ECTO-ADP-RIBOSYLTRANSFERASE 2.2 FROM RAT BIOCHEMISTRY V. 42 10155 2003
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
TAD A:1227;
 Valid;
 none;
 submit data
667.48 C20 H27 N7 O13 P2 S c1c(n...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1OG1 2 Å EC: 2.4.2.31 CRYSTAL STRUCTURE OF THE EUCARYOTIC MONO-ADP-RIBOSYLTRANSFER IN COMPLEX WITH TAD RATTUS NORVEGICUS TRANSFERASE ADP-RIBOSYLTRANSFERASE IMMUNO-REGULATION
Ref.: SUBSTRATE BINDING AND CATALYSIS OF ECTO-ADP-RIBOSYLTRANSFERASE 2.2 FROM RAT BIOCHEMISTRY V. 42 10155 2003
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 1GXZ - BRT C6 H5 Br N2 O c1c(cncc1B....
2 1OG1 - TAD C20 H27 N7 O13 P2 S c1c(nc(s1)....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 1GXZ - BRT C6 H5 Br N2 O c1c(cncc1B....
2 1OG1 - TAD C20 H27 N7 O13 P2 S c1c(nc(s1)....
50% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 1GXZ - BRT C6 H5 Br N2 O c1c(cncc1B....
2 1OG1 - TAD C20 H27 N7 O13 P2 S c1c(nc(s1)....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: TAD; Similar ligands found: 257
No: Ligand ECFP6 Tc MDL keys Tc
1 TAD 1 1
2 ADV 0.659794 0.923077
3 RBY 0.659794 0.923077
4 APC 0.632653 0.923077
5 A12 0.631579 0.923077
6 AP2 0.631579 0.923077
7 A 0.578947 0.858974
8 AMP 0.578947 0.858974
9 CA0 0.564356 0.886076
10 A2D 0.561224 0.884615
11 ABM 0.561224 0.8375
12 45A 0.561224 0.8375
13 KG4 0.558824 0.886076
14 ACP 0.558824 0.910256
15 AMP MG 0.556701 0.846154
16 ACQ 0.552381 0.910256
17 8LH 0.551402 0.851852
18 BA3 0.55 0.884615
19 M33 0.54902 0.873418
20 ADX 0.54902 0.823529
21 5AL 0.54717 0.873418
22 V2G 0.54717 0.843373
23 B4P 0.544554 0.884615
24 ADP 0.544554 0.884615
25 AP5 0.544554 0.884615
26 8LQ 0.541284 0.875
27 SRA 0.540816 0.8625
28 AN2 0.539216 0.873418
29 AT4 0.539216 0.898734
30 AR6 0.538462 0.884615
31 APR 0.538462 0.884615
32 GAP 0.537736 0.839506
33 6YZ 0.537037 0.910256
34 9ZD 0.536364 0.831325
35 9ZA 0.536364 0.831325
36 8QN 0.536364 0.873418
37 AU1 0.533981 0.8625
38 APC MG 0.533333 0.884615
39 8LE 0.53271 0.841463
40 4AD 0.531532 0.8875
41 WAQ 0.530973 0.876543
42 DQV 0.529412 0.897436
43 50T 0.528846 0.85
44 ATP 0.528846 0.884615
45 HEJ 0.528846 0.884615
46 QA7 0.527273 0.841463
47 DAL AMP 0.527273 0.85
48 ADP MG 0.524272 0.858974
49 SON 0.524272 0.898734
50 ADP BEF 0.524272 0.858974
51 5FA 0.52381 0.884615
52 AQP 0.52381 0.884615
53 PRX 0.52381 0.817073
54 T99 0.523364 0.898734
55 TAT 0.523364 0.898734
56 SRP 0.522936 0.875
57 AGS 0.518868 0.8875
58 ADP PO3 0.518868 0.858974
59 AD9 0.518868 0.8625
60 ATP MG 0.518868 0.858974
61 HQG 0.518182 0.873418
62 AMO 0.517857 0.898734
63 PAJ 0.517857 0.833333
64 DZD 0.515625 0.901235
65 ANP 0.509259 0.8625
66 OOB 0.508929 0.873418
67 PR8 0.504348 0.845238
68 LAD 0.504348 0.855422
69 B5V 0.504348 0.851852
70 ANP MG 0.5 0.85
71 DLL 0.5 0.873418
72 1ZZ 0.5 0.813953
73 MAP 0.5 0.841463
74 00A 0.5 0.831325
75 ATF 0.5 0.851852
76 AHX 0.5 0.865854
77 BEF ADP 0.5 0.8375
78 TXA 0.5 0.875
79 LMS 0.5 0.781609
80 PTJ 0.5 0.821429
81 JNT 0.5 0.886076
82 XAH 0.495798 0.835294
83 MYR AMP 0.495726 0.793103
84 OAD 0.495652 0.886076
85 3UK 0.495652 0.8625
86 5SV 0.495575 0.8
87 OZV 0.495575 0.884615
88 3DH 0.494949 0.728395
89 A3R 0.491228 0.876543
90 A1R 0.491228 0.876543
91 AHZ 0.487805 0.857143
92 B5Y 0.487395 0.841463
93 ME8 0.487179 0.835294
94 3OD 0.487179 0.886076
95 NB8 0.487179 0.865854
96 A22 0.486726 0.873418
97 VO4 ADP 0.486486 0.839506
98 ALF ADP 0.486486 0.797619
99 ARG AMP 0.483607 0.784091
100 9X8 0.482759 0.8875
101 25A 0.482456 0.860759
102 4UV 0.479339 0.841463
103 9SN 0.478992 0.821429
104 ADQ 0.478261 0.8625
105 LAQ 0.475806 0.879518
106 B5M 0.475 0.841463
107 FA5 0.475 0.875
108 BIS 0.474576 0.831325
109 TSB 0.473684 0.795455
110 A5A 0.473214 0.784091
111 O02 0.472727 0.888889
112 G5A 0.472727 0.777778
113 5X8 0.472222 0.7625
114 LPA AMP 0.472 0.857143
115 GA7 0.471545 0.851852
116 4UU 0.471545 0.841463
117 7MD 0.471545 0.835294
118 6V0 0.468254 0.843373
119 4UW 0.468254 0.811765
120 VMS 0.464912 0.766667
121 54H 0.464912 0.766667
122 OMR 0.464567 0.825581
123 FYA 0.462185 0.85
124 AOC 0.461538 0.75
125 DSH 0.461538 0.72619
126 L3W 0.460938 0.875
127 8X1 0.46087 0.752688
128 48N 0.460317 0.865854
129 YLP 0.460317 0.816092
130 25L 0.458333 0.873418
131 5AS 0.457944 0.73913
132 ADP BMA 0.457627 0.839506
133 NAI 0.456693 0.853659
134 NAX 0.456693 0.845238
135 TXD 0.456693 0.853659
136 SSA 0.45614 0.797753
137 AMP DBH 0.455285 0.817073
138 F2R 0.454545 0.816092
139 5CD 0.453608 0.734177
140 TXE 0.453125 0.853659
141 DSZ 0.452991 0.797753
142 LSS 0.452991 0.76087
143 NSS 0.452991 0.797753
144 XYA 0.452632 0.769231
145 RAB 0.452632 0.769231
146 ADN 0.452632 0.769231
147 52H 0.452174 0.758242
148 KMQ 0.45082 0.851852
149 ATP A A A 0.45082 0.848101
150 ATP A 0.45082 0.848101
151 DTA 0.45 0.7625
152 JB6 0.45 0.876543
153 YLC 0.449612 0.835294
154 4TC 0.449612 0.888889
155 YLB 0.449612 0.816092
156 7MC 0.449612 0.816092
157 5CA 0.448276 0.797753
158 53H 0.448276 0.758242
159 TIZ 0.446809 0.653846
160 DND 0.445312 0.875
161 M24 0.445255 0.802326
162 IMO 0.443396 0.822785
163 5N5 0.443299 0.746835
164 IOT 0.442748 0.806818
165 ALF ADP 3PG 0.44186 0.811765
166 TYM 0.44186 0.875
167 P5A 0.441667 0.763441
168 KAA 0.441667 0.771739
169 GSU 0.441667 0.777778
170 G3A 0.44 0.843373
171 YLA 0.439394 0.816092
172 S4M 0.439252 0.67033
173 A4D 0.438776 0.769231
174 NAD TDB 0.438462 0.860759
175 AP0 0.438462 0.821429
176 NAD IBO 0.438462 0.860759
177 BT5 0.437037 0.870588
178 NVA LMS 0.436975 0.752688
179 AFH 0.436508 0.833333
180 AR6 AR6 0.436508 0.8375
181 G5P 0.436508 0.843373
182 CNA 0.43609 0.875
183 AYB 0.43609 0.806818
184 38V 0.435714 0.879518
185 M2T 0.435644 0.694118
186 A3P 0.435185 0.858974
187 UP5 0.434109 0.864198
188 80F 0.433824 0.858824
189 SAH 0.433628 0.765432
190 LEU LMS 0.433333 0.731183
191 GTA 0.433071 0.813953
192 H1Q 0.432432 0.825
193 D4F 0.431655 0.879518
194 MTA 0.431373 0.728395
195 AF3 ADP 3PG 0.430769 0.811765
196 NAD 0.42963 0.873418
197 AMP NAD 0.42963 0.85
198 7D5 0.427184 0.802469
199 9K8 0.42623 0.715789
200 GJV 0.425926 0.689655
201 EP4 0.425743 0.690476
202 6RE 0.424528 0.697674
203 A4P 0.424242 0.777778
204 YSA 0.424 0.777778
205 A2P 0.422018 0.846154
206 NAJ PZO 0.42029 0.8
207 SLU 0.42029 0.808989
208 BTX 0.419118 0.880952
209 COD 0.419118 0.829545
210 3AM 0.419048 0.822785
211 SMM 0.418803 0.707865
212 NAQ 0.41844 0.821429
213 139 0.41791 0.845238
214 V3L 0.417391 0.860759
215 SAM 0.417391 0.712644
216 7C5 0.417323 0.75
217 5AD 0.416667 0.679487
218 J7C 0.416667 0.705882
219 UPA 0.416667 0.853659
220 8PZ 0.416 0.797753
221 ZID 0.415493 0.8625
222 KOY 0.415385 0.756098
223 O05 0.414634 0.818182
224 A7D 0.414414 0.775
225 YLY 0.414286 0.806818
226 PPS 0.413793 0.802326
227 A3D 0.413043 0.8625
228 B1U 0.412698 0.71875
229 PAP 0.412281 0.871795
230 FB0 0.412162 0.802198
231 NAE 0.411348 0.841463
232 4YB 0.410853 0.76087
233 NWW 0.41 0.714286
234 QXG 0.409836 0.736264
235 EAD 0.409722 0.823529
236 WSA 0.409091 0.786517
237 649 0.409091 0.763441
238 NAJ PYZ 0.408451 0.764045
239 QXP 0.408333 0.744444
240 ADJ 0.407407 0.804598
241 T5A 0.407407 0.837209
242 SFG 0.40708 0.75
243 J4G 0.406504 0.864198
244 N0B 0.405594 0.816092
245 A3N 0.40367 0.719512
246 2A5 0.403509 0.839506
247 A2R 0.403361 0.873418
248 SXZ 0.403226 0.732558
249 ZAS 0.401869 0.702381
250 AAT 0.401709 0.729412
251 EEM 0.401709 0.693182
252 ARU 0.401639 0.770115
253 A5D 0.4 0.7625
254 7D3 0.4 0.82716
255 SA8 0.4 0.709302
256 6MZ 0.4 0.825
257 ATR 0.4 0.858974
Similar Ligands (3D)
Ligand no: 1; Ligand: TAD; 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 : 1OG1; Ligand: TAD; Similar sites found with APoc: 2
This union binding pocket(no: 1) in the query (biounit: 1og1.bio1) has 23 residues
No: Leader PDB Ligand Sequence Similarity
1 4FXQ G9L 4.86726
2 4FK7 P34 4.86726
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