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
Ligand no: 1; Ligand: TAD; Similar ligands found: 229
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 ACP 0.558824 0.910256
13 ACQ 0.552381 0.910256
14 BA3 0.55 0.884615
15 M33 0.54902 0.873418
16 ADX 0.54902 0.823529
17 5AL 0.54717 0.873418
18 AP5 0.544554 0.884615
19 B4P 0.544554 0.884615
20 ADP 0.544554 0.884615
21 SRA 0.540816 0.8625
22 AN2 0.539216 0.873418
23 AT4 0.539216 0.898734
24 APR 0.538462 0.884615
25 AR6 0.538462 0.884615
26 GAP 0.537736 0.839506
27 6YZ 0.537037 0.910256
28 8QN 0.536364 0.873418
29 9ZD 0.536364 0.831325
30 9ZA 0.536364 0.831325
31 AU1 0.533981 0.8625
32 4AD 0.531532 0.8875
33 WAQ 0.530973 0.876543
34 DQV 0.529412 0.897436
35 HEJ 0.528846 0.884615
36 ATP 0.528846 0.884615
37 50T 0.528846 0.85
38 DAL AMP 0.527273 0.85
39 SON 0.524272 0.898734
40 AQP 0.52381 0.884615
41 5FA 0.52381 0.884615
42 PRX 0.52381 0.817073
43 TAT 0.523364 0.898734
44 T99 0.523364 0.898734
45 SRP 0.522936 0.875
46 ADP PO3 0.518868 0.858974
47 AD9 0.518868 0.8625
48 SAP 0.518868 0.8875
49 AGS 0.518868 0.8875
50 AMO 0.517857 0.898734
51 PAJ 0.517857 0.833333
52 DZD 0.515625 0.901235
53 ANP 0.509259 0.8625
54 OOB 0.508929 0.873418
55 LAD 0.504348 0.855422
56 B5V 0.504348 0.851852
57 PR8 0.504348 0.845238
58 ATF 0.5 0.851852
59 AHX 0.5 0.865854
60 1ZZ 0.5 0.813953
61 LMS 0.5 0.781609
62 00A 0.5 0.831325
63 PTJ 0.5 0.821429
64 TXA 0.5 0.875
65 DLL 0.5 0.873418
66 MAP 0.5 0.841463
67 XAH 0.495798 0.835294
68 MYR AMP 0.495726 0.793103
69 OAD 0.495652 0.886076
70 3UK 0.495652 0.8625
71 5SV 0.495575 0.8
72 3DH 0.494949 0.728395
73 A3R 0.491228 0.876543
74 A1R 0.491228 0.876543
75 AHZ 0.487805 0.857143
76 B5Y 0.487395 0.841463
77 3OD 0.487179 0.886076
78 ME8 0.487179 0.835294
79 NB8 0.487179 0.865854
80 A22 0.486726 0.873418
81 ALF ADP 0.486486 0.797619
82 ADP ALF 0.486486 0.797619
83 ARG AMP 0.483607 0.784091
84 9X8 0.482759 0.8875
85 25A 0.482456 0.860759
86 VO4 ADP 0.482143 0.85
87 ADP VO4 0.482143 0.85
88 4UV 0.479339 0.841463
89 9SN 0.478992 0.821429
90 ADQ 0.478261 0.8625
91 LAQ 0.475806 0.879518
92 B5M 0.475 0.841463
93 FA5 0.475 0.875
94 YAP 0.475 0.864198
95 BIS 0.474576 0.831325
96 TSB 0.473684 0.795455
97 A5A 0.473214 0.784091
98 G5A 0.472727 0.777778
99 5X8 0.472222 0.7625
100 LPA AMP 0.472 0.857143
101 7MD 0.471545 0.835294
102 GA7 0.471545 0.851852
103 4UU 0.471545 0.841463
104 4UW 0.468254 0.811765
105 6V0 0.468254 0.843373
106 TYR AMP 0.467213 0.841463
107 VMS 0.464912 0.766667
108 54H 0.464912 0.766667
109 OMR 0.464567 0.825581
110 FYA 0.462185 0.85
111 AOC 0.461538 0.75
112 DSH 0.461538 0.72619
113 8X1 0.46087 0.752688
114 YLP 0.460317 0.816092
115 48N 0.460317 0.865854
116 25L 0.458333 0.873418
117 5AS 0.457944 0.73913
118 ADP BMA 0.457627 0.839506
119 NAI 0.456693 0.853659
120 NAX 0.456693 0.845238
121 TXD 0.456693 0.853659
122 SSA 0.45614 0.797753
123 AMP DBH 0.455285 0.817073
124 F2R 0.454545 0.816092
125 A A 0.453782 0.8375
126 5CD 0.453608 0.734177
127 TXE 0.453125 0.853659
128 DSZ 0.452991 0.797753
129 NSS 0.452991 0.797753
130 LSS 0.452991 0.76087
131 RAB 0.452632 0.769231
132 ADN 0.452632 0.769231
133 XYA 0.452632 0.769231
134 52H 0.452174 0.758242
135 ATP A A A 0.45082 0.848101
136 DTA 0.45 0.7625
137 JB6 0.45 0.876543
138 7MC 0.449612 0.816092
139 YLC 0.449612 0.835294
140 4TC 0.449612 0.888889
141 YLB 0.449612 0.816092
142 5CA 0.448276 0.797753
143 53H 0.448276 0.758242
144 TIZ 0.446809 0.653846
145 LEU LMS 0.445378 0.752688
146 NXX 0.445312 0.875
147 DND 0.445312 0.875
148 M24 0.445255 0.802326
149 IMO 0.443396 0.822785
150 5N5 0.443299 0.746835
151 IOT 0.442748 0.806818
152 TYM 0.44186 0.875
153 P5A 0.441667 0.763441
154 GSU 0.441667 0.777778
155 KAA 0.441667 0.771739
156 G3A 0.44 0.843373
157 YLA 0.439394 0.816092
158 S4M 0.439252 0.67033
159 A4D 0.438776 0.769231
160 AP0 0.438462 0.821429
161 BT5 0.437037 0.870588
162 NVA LMS 0.436975 0.752688
163 AFH 0.436508 0.833333
164 AR6 AR6 0.436508 0.8375
165 G5P 0.436508 0.843373
166 AYB 0.43609 0.806818
167 CNA 0.43609 0.875
168 M2T 0.435644 0.694118
169 A3P 0.435185 0.858974
170 UP5 0.434109 0.864198
171 80F 0.433824 0.858824
172 SAH 0.433628 0.765432
173 GTA 0.433071 0.813953
174 MTA 0.431373 0.728395
175 AF3 ADP 3PG 0.430769 0.811765
176 NAD 0.42963 0.873418
177 AMP NAD 0.42963 0.85
178 7D5 0.427184 0.802469
179 9K8 0.42623 0.715789
180 GJV 0.425926 0.689655
181 EP4 0.425743 0.690476
182 6RE 0.424528 0.697674
183 A4P 0.424242 0.777778
184 YSA 0.424 0.777778
185 A2P 0.422018 0.846154
186 SLU 0.42029 0.808989
187 NAJ PZO 0.42029 0.8
188 COD 0.419118 0.829545
189 BTX 0.419118 0.880952
190 3AM 0.419048 0.822785
191 SMM 0.418803 0.707865
192 NAQ 0.41844 0.821429
193 139 0.41791 0.845238
194 SAM 0.417391 0.712644
195 V3L 0.417391 0.860759
196 7C5 0.417323 0.75
197 5AD 0.416667 0.679487
198 J7C 0.416667 0.705882
199 UPA 0.416667 0.853659
200 8PZ 0.416 0.797753
201 ZID 0.415493 0.8625
202 A7D 0.414414 0.775
203 YLY 0.414286 0.806818
204 PPS 0.413793 0.802326
205 A3D 0.413043 0.8625
206 PAP 0.412281 0.871795
207 FB0 0.412162 0.802198
208 NAE 0.411348 0.841463
209 4YB 0.410853 0.76087
210 EAD 0.409722 0.823529
211 WSA 0.409091 0.786517
212 649 0.409091 0.763441
213 NAJ PYZ 0.408451 0.764045
214 T5A 0.407407 0.837209
215 ADJ 0.407407 0.804598
216 SFG 0.40708 0.75
217 N0B 0.405594 0.816092
218 A3N 0.40367 0.719512
219 2A5 0.403509 0.839506
220 A2R 0.403361 0.873418
221 SXZ 0.403226 0.732558
222 ZAS 0.401869 0.702381
223 AAT 0.401709 0.729412
224 EEM 0.401709 0.693182
225 ARU 0.401639 0.770115
226 ATR 0.4 0.858974
227 SA8 0.4 0.709302
228 A5D 0.4 0.7625
229 7D3 0.4 0.82716
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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