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...
View in 3D viewer
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: 219
No: Ligand ECFP6 Tc MDL keys Tc
1 TAD 1 1
2 RBY 0.659794 0.923077
3 ADV 0.659794 0.923077
4 APC 0.632653 0.923077
5 AP2 0.631579 0.923077
6 A12 0.631579 0.923077
7 AMP 0.578947 0.858974
8 A 0.578947 0.858974
9 CA0 0.564356 0.886076
10 ABM 0.561224 0.8375
11 A2D 0.561224 0.884615
12 ACP 0.558824 0.910256
13 ACQ 0.552381 0.910256
14 AMP MG 0.55102 0.814815
15 BA3 0.55 0.884615
16 M33 0.54902 0.873418
17 ADX 0.54902 0.823529
18 5AL 0.54717 0.873418
19 AP5 0.544554 0.884615
20 B4P 0.544554 0.884615
21 ADP 0.544554 0.884615
22 SRA 0.540816 0.8625
23 AN2 0.539216 0.873418
24 AR6 0.538462 0.884615
25 APR 0.538462 0.884615
26 GAP 0.537736 0.839506
27 8QN 0.536364 0.873418
28 AU1 0.533981 0.8625
29 4AD 0.531532 0.8875
30 WAQ 0.530973 0.876543
31 ATP 0.528846 0.884615
32 50T 0.528846 0.85
33 DAL AMP 0.527273 0.85
34 SON 0.524272 0.898734
35 AQP 0.52381 0.884615
36 5FA 0.52381 0.884615
37 PRX 0.52381 0.817073
38 TAT 0.523364 0.898734
39 SRP 0.522936 0.875
40 ADP MG 0.519231 0.82716
41 ADP PO3 0.518868 0.858974
42 AGS 0.518868 0.8875
43 AD9 0.518868 0.8625
44 SAP 0.518868 0.8875
45 AMO 0.517857 0.898734
46 PAJ 0.517857 0.833333
47 DZD 0.515625 0.901235
48 ADP BEF 0.514286 0.807229
49 BEF ADP 0.514286 0.807229
50 ATP MG 0.514019 0.82716
51 ANP 0.509259 0.8625
52 OOB 0.508929 0.873418
53 PR8 0.504348 0.845238
54 LAD 0.504348 0.855422
55 PTJ 0.5 0.821429
56 MAP 0.5 0.841463
57 TXA 0.5 0.875
58 00A 0.5 0.831325
59 DLL 0.5 0.873418
60 ATF 0.5 0.851852
61 AHX 0.5 0.865854
62 1ZZ 0.5 0.813953
63 XAH 0.495798 0.835294
64 MYR AMP 0.495726 0.793103
65 OAD 0.495652 0.886076
66 3UK 0.495652 0.8625
67 5SV 0.495575 0.8
68 ANP MG 0.495495 0.819277
69 3DH 0.494949 0.728395
70 A1R 0.491228 0.876543
71 AHZ 0.487805 0.857143
72 NB8 0.487179 0.865854
73 ME8 0.487179 0.835294
74 3OD 0.487179 0.886076
75 A22 0.486726 0.873418
76 ADP ALF 0.486486 0.797619
77 ALF ADP 0.486486 0.797619
78 25A 0.482456 0.860759
79 VO4 ADP 0.482143 0.85
80 ADP VO4 0.482143 0.85
81 4UV 0.479339 0.841463
82 9SN 0.478992 0.821429
83 ADQ 0.478261 0.8625
84 LAQ 0.475806 0.879518
85 YAP 0.475 0.864198
86 FA5 0.475 0.875
87 BIS 0.474576 0.831325
88 TSB 0.473684 0.795455
89 A5A 0.473214 0.784091
90 G5A 0.472727 0.777778
91 5X8 0.472222 0.7625
92 LPA AMP 0.472 0.857143
93 4UU 0.471545 0.841463
94 7MD 0.471545 0.835294
95 TYR AMP 0.471074 0.829268
96 6V0 0.468254 0.843373
97 4UW 0.468254 0.811765
98 VMS 0.464912 0.766667
99 54H 0.464912 0.766667
100 OMR 0.464567 0.825581
101 ARG AMP 0.464 0.784091
102 FYA 0.462185 0.85
103 AOC 0.461538 0.75
104 DSH 0.461538 0.72619
105 YLP 0.460317 0.816092
106 48N 0.460317 0.865854
107 25L 0.458333 0.873418
108 5AS 0.457944 0.73913
109 ADP BMA 0.457627 0.839506
110 NAX 0.456693 0.845238
111 TXD 0.456693 0.853659
112 NAI 0.456693 0.853659
113 SSA 0.45614 0.797753
114 AMP DBH 0.455285 0.817073
115 A A 0.453782 0.8375
116 5CD 0.453608 0.734177
117 TXE 0.453125 0.853659
118 LSS 0.452991 0.76087
119 NSS 0.452991 0.797753
120 DSZ 0.452991 0.797753
121 RAB 0.452632 0.769231
122 ADN 0.452632 0.769231
123 XYA 0.452632 0.769231
124 52H 0.452174 0.758242
125 ATP A A A 0.45082 0.848101
126 DTA 0.45 0.7625
127 JB6 0.45 0.876543
128 7MC 0.449612 0.816092
129 4TC 0.449612 0.888889
130 YLC 0.449612 0.835294
131 YLB 0.449612 0.816092
132 53H 0.448276 0.758242
133 5CA 0.448276 0.797753
134 TIZ 0.446809 0.653846
135 LEU LMS 0.445378 0.741935
136 DND 0.445312 0.875
137 NXX 0.445312 0.875
138 M24 0.445255 0.802326
139 IMO 0.443396 0.822785
140 5N5 0.443299 0.746835
141 IOT 0.442748 0.806818
142 ALF ADP 3PG 0.44186 0.811765
143 TYM 0.44186 0.875
144 LA8 ALF 3PG 0.44186 0.811765
145 P5A 0.441667 0.763441
146 KAA 0.441667 0.771739
147 GSU 0.441667 0.777778
148 G3A 0.44 0.843373
149 YLA 0.439394 0.816092
150 S4M 0.439252 0.67033
151 A4D 0.438776 0.769231
152 AP0 0.438462 0.821429
153 BT5 0.437037 0.870588
154 NVA LMS 0.436975 0.741935
155 AFH 0.436508 0.833333
156 AR6 AR6 0.436508 0.8375
157 G5P 0.436508 0.843373
158 CNA 0.43609 0.875
159 AYB 0.43609 0.806818
160 M2T 0.435644 0.694118
161 A3P 0.435185 0.858974
162 UP5 0.434109 0.864198
163 SAH 0.433628 0.765432
164 GTA 0.433071 0.813953
165 NAD IBO 0.432836 0.819277
166 MTA 0.431373 0.728395
167 AF3 ADP 3PG 0.430769 0.811765
168 NAD 0.42963 0.873418
169 7D5 0.427184 0.802469
170 GJV 0.425926 0.689655
171 EP4 0.425743 0.690476
172 AMP NAD 0.425532 0.829268
173 6RE 0.424528 0.697674
174 A4P 0.424242 0.777778
175 YSA 0.424 0.777778
176 A2P 0.422018 0.846154
177 SLU 0.42029 0.808989
178 NAJ PZO 0.42029 0.8
179 COD 0.419118 0.829545
180 BTX 0.419118 0.880952
181 3AM 0.419048 0.822785
182 SMM 0.418803 0.707865
183 NAQ 0.41844 0.821429
184 139 0.41791 0.845238
185 V3L 0.417391 0.860759
186 SAM 0.417391 0.712644
187 7C5 0.417323 0.75
188 5AD 0.416667 0.679487
189 UPA 0.416667 0.853659
190 J7C 0.416667 0.705882
191 ZID 0.415493 0.8625
192 A7D 0.414414 0.775
193 YLY 0.414286 0.806818
194 PPS 0.413793 0.802326
195 A3D 0.413043 0.8625
196 PAP 0.412281 0.871795
197 FB0 0.412162 0.802198
198 NAE 0.411348 0.841463
199 4YB 0.410853 0.76087
200 EAD 0.409722 0.823529
201 WSA 0.409091 0.786517
202 649 0.409091 0.763441
203 NAJ PYZ 0.408451 0.802326
204 ADJ 0.407407 0.804598
205 T5A 0.407407 0.837209
206 SFG 0.40708 0.75
207 N0B 0.405594 0.816092
208 A3N 0.40367 0.719512
209 2A5 0.403509 0.839506
210 A2R 0.403361 0.873418
211 SXZ 0.403226 0.732558
212 ZAS 0.401869 0.702381
213 EEM 0.401709 0.693182
214 AAT 0.401709 0.729412
215 ARU 0.401639 0.770115
216 7D3 0.4 0.82716
217 A5D 0.4 0.7625
218 SA8 0.4 0.709302
219 ATR 0.4 0.858974
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1OG1; Ligand: TAD; Similar sites found: 46
This union binding pocket(no: 1) in the query (biounit: 1og1.bio1) has 23 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 5XG5 A2G 0.009523 0.42325 None
2 4DSU BZI 0.02655 0.40111 2.1164
3 4F0E 0RU 0.0002131 0.40543 2.5
4 1DTP APU 0.003786 0.4119 2.63158
5 4NZ6 DLY 0.01596 0.41809 3.09735
6 3BJE URA 0.02168 0.41119 3.09735
7 3KL3 GCU 0.02371 0.40012 3.09735
8 1XK9 P34 0.0002566 0.45728 3.25581
9 2JLD ALA GLY GLY ALA ALA ALA ALA ALA 0.008726 0.43559 3.53982
10 3QPB URA 0.02387 0.40801 3.53982
11 3LGS ADE 0.02985 0.40249 3.53982
12 4PJT 2YQ 0.0003296 0.40107 3.53982
13 3SAO DBH 0.02074 0.40974 3.75
14 1SBR VIB 0.01152 0.4213 4
15 5LYH 7B8 0.0003395 0.42708 4.14508
16 4GV4 MEJ 0.00009417 0.49036 4.42478
17 1EFY BZC 0.0003852 0.45857 4.42478
18 4FXQ G9L 0.00000001054 0.73956 4.86726
19 4FK7 P34 0.0000001136 0.71036 4.86726
20 2WN6 NDP 0.000008372 0.55041 4.86726
21 1OJZ NAD 0.000001834 0.56628 5.18868
22 5LX6 78P 0.000005308 0.59253 5.2356
23 5MX4 HPA 0.02021 0.41233 5.30973
24 3B82 NAD 0.00007277 0.48439 5.75221
25 3KJD 78P 0.0001675 0.45733 5.75221
26 2G30 ALA ALA PHE 0.008338 0.42374 5.75221
27 4UUG PXG 0.00727 0.40159 7.07965
28 3Q9O NAD 0.000201 0.4617 7.52212
29 4YJK URA 0.01926 0.40823 7.52212
30 4CUB GAL NAG 0.01538 0.41513 7.65027
31 5F90 GLA GAL 0.01467 0.41259 7.69231
32 5F90 GLA GAL BGC 5VQ 0.01747 0.40795 7.69231
33 2FKA BEF 0.0153 0.42163 7.75194
34 4Z9D NAD 0.0001008 0.47892 8
35 4RHS SIA SIA GAL 0.02463 0.40523 8.19672
36 3ESS 18N 0.000001568 0.63123 8.84956
37 5H04 NAI 0.0000000286 0.65545 13.2743
38 4XSH NAI 0.00000003269 0.59388 13.6986
39 2A9K NAD 0.00000003446 0.61865 16.3717
40 4BUY F37 0.0002396 0.41502 16.3717
41 4J3L AJ5 0.00007616 0.49445 17.1429
42 1GZF NAD 0.0000004619 0.56383 17.5355
43 1GZF ADP 0.000003024 0.51581 17.5355
44 1GZF NIR 0.00002104 0.43326 17.5355
45 2A5F NAD 0.0002192 0.43174 22.7979
46 4UI8 IY5 0.0001108 0.48207 25
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