Receptor
PDB id Resolution Class Description Source Keywords
4L2H 1.46 Å EC: 3.2.1.143 STRUCTURE OF A CATALYTICALLY INACTIVE PARG IN COMPLEX WITH A RIBOSE FRAGMENT TETRAHYMENA THERMOPHILA MACRODOMAIN POLY-ADP-RIBOSE GLYCOHYDROLASE POLY-ADP-RIBOSEHYDROLASE
Ref.: VISUALIZATION OF POLY(ADP-RIBOSE) BOUND TO PARG REV INHERENT BALANCE BETWEEN EXO- AND ENDO-GLYCOHYDROLA ACTIVITIES. NAT COMMUN V. 4 2164 2013
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
AR6 AR6 A:700;
 Valid;
 none;
 submit data
963.466 n/a P(=O)...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4L2H 1.46 Å EC: 3.2.1.143 STRUCTURE OF A CATALYTICALLY INACTIVE PARG IN COMPLEX WITH A RIBOSE FRAGMENT TETRAHYMENA THERMOPHILA MACRODOMAIN POLY-ADP-RIBOSE GLYCOHYDROLASE POLY-ADP-RIBOSEHYDROLASE
Ref.: VISUALIZATION OF POLY(ADP-RIBOSE) BOUND TO PARG REV INHERENT BALANCE BETWEEN EXO- AND ENDO-GLYCOHYDROLA ACTIVITIES. NAT COMMUN V. 4 2164 2013
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 4EPP - APR C15 H23 N5 O14 P2 c1nc(c2c(n....
2 4L2H - AR6 AR6 n/a n/a
3 4EPQ - 0RR C21 H13 Cl3 N2 O4 S2 c1cc(c(c(c....
70% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 4EPP - APR C15 H23 N5 O14 P2 c1nc(c2c(n....
2 4L2H - AR6 AR6 n/a n/a
3 4EPQ - 0RR C21 H13 Cl3 N2 O4 S2 c1cc(c(c(c....
50% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 4EPP - APR C15 H23 N5 O14 P2 c1nc(c2c(n....
2 4L2H - AR6 AR6 n/a n/a
3 4EPQ - 0RR C21 H13 Cl3 N2 O4 S2 c1cc(c(c(c....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: AR6 AR6; Similar ligands found: 259
No: Ligand ECFP6 Tc MDL keys Tc
1 AR6 AR6 1 1
2 ADP BEF 0.733333 0.971429
3 ADP MG 0.733333 0.971429
4 V3L 0.705263 0.944444
5 ATP MG 0.702128 0.971429
6 ADP PO3 0.702128 0.971429
7 ADP BMA 0.660194 0.972222
8 BEF ADP 0.659794 0.944444
9 VO4 ADP 0.656566 0.918919
10 ALF ADP 0.64 0.894737
11 ATP A 0.614679 0.985714
12 ATP A A A 0.614679 0.985714
13 ANP MG 0.607843 0.931507
14 PO4 PO4 A A A A PO4 0.598131 0.957143
15 AMP MG 0.595745 0.957143
16 AN2 0.591837 0.905405
17 A22 0.575472 0.931507
18 GAP 0.572816 0.945205
19 APC MG 0.568627 0.944444
20 A 0.568421 0.916667
21 AMP 0.568421 0.916667
22 A2D 0.56701 0.944444
23 HQG 0.566038 0.931507
24 ADP 0.565657 0.917808
25 BA3 0.555556 0.944444
26 AHZ 0.555556 0.8625
27 25A 0.555556 0.944444
28 45A 0.55102 0.891892
29 ABM 0.55102 0.891892
30 AP5 0.55 0.944444
31 B4P 0.55 0.944444
32 DAL AMP 0.546296 0.958333
33 AT4 0.544554 0.881579
34 ALF ADP 3PG 0.541667 0.884615
35 AP2 0.54 0.881579
36 A12 0.54 0.881579
37 MYR AMP 0.539823 0.8625
38 25L 0.539823 0.931507
39 M33 0.539216 0.905405
40 AGS 0.538462 0.87013
41 NAD IBO 0.53719 0.971831
42 NAD TDB 0.53719 0.971831
43 ADQ 0.536364 0.945205
44 HEJ 0.533981 0.917808
45 ATP 0.533981 0.917808
46 ACP 0.533981 0.893333
47 SRA 0.530612 0.868421
48 AF3 ADP 3PG 0.528926 0.884615
49 AR6 0.528846 0.944444
50 5FA 0.528846 0.917808
51 APR 0.528846 0.944444
52 APC 0.528846 0.881579
53 AQP 0.528846 0.917808
54 ACQ 0.528302 0.893333
55 CA0 0.524272 0.918919
56 AU1 0.524272 0.893333
57 ADX 0.524272 0.82716
58 AD9 0.52381 0.893333
59 8LE 0.523364 0.894737
60 KG4 0.519231 0.918919
61 50T 0.519231 0.88
62 ATF 0.518519 0.881579
63 PRX 0.514286 0.868421
64 ANP 0.514019 0.893333
65 TAT 0.514019 0.881579
66 T99 0.514019 0.881579
67 6YZ 0.513761 0.893333
68 9X8 0.513274 0.894737
69 ARG AMP 0.512605 0.851852
70 LPA AMP 0.512397 0.8625
71 AMP NAD 0.511811 0.985915
72 4TA 0.511811 0.851852
73 RBY 0.509434 0.906667
74 ADV 0.509434 0.906667
75 AMP DBH 0.508475 0.945205
76 N01 0.5 0.958333
77 OAD 0.5 0.918919
78 NAJ PZO 0.5 0.896104
79 NMN AMP PO4 0.5 0.92
80 NAJ PYZ 0.496241 0.851852
81 A3R 0.495575 0.858974
82 5AL 0.495413 0.931507
83 V2G 0.495413 0.871795
84 ATR 0.495327 0.890411
85 A2P 0.495146 0.902778
86 KMQ 0.491525 0.906667
87 MAP 0.491071 0.87013
88 LMS 0.49 0.804878
89 OOB 0.486726 0.958333
90 9ZA 0.486726 0.883117
91 9ZD 0.486726 0.883117
92 5SV 0.486726 0.825
93 8LH 0.486486 0.906667
94 SRP 0.486486 0.906667
95 SON 0.485714 0.906667
96 4AD 0.482456 0.92
97 A1R 0.482456 0.858974
98 PAJ 0.482456 0.860759
99 FYA 0.478632 0.905405
100 BIS 0.478632 0.858974
101 1ZZ 0.478632 0.839506
102 3OD 0.478632 0.918919
103 JNT 0.478261 0.893333
104 DLL 0.478261 0.958333
105 Z5A 0.477941 0.821429
106 8LQ 0.477876 0.906667
107 QA7 0.477876 0.894737
108 NAD 0.476923 0.958333
109 5AS 0.47619 0.758621
110 NAD CJ3 0.47619 0.811765
111 AFH 0.47541 0.884615
112 3UK 0.474138 0.945205
113 OZV 0.473684 0.917808
114 8QN 0.473684 0.931507
115 RAB 0.473118 0.819444
116 ADN 0.473118 0.819444
117 XYA 0.473118 0.819444
118 NAD BBN 0.472603 0.841463
119 WAQ 0.470085 0.883117
120 B5V 0.470085 0.932432
121 LAD 0.470085 0.860759
122 A3D 0.469697 0.945205
123 AMO 0.469565 0.906667
124 A2R 0.469027 0.931507
125 JB6 0.466102 0.883117
126 PTJ 0.466102 0.871795
127 ME8 0.466102 0.839506
128 TXA 0.466102 0.906667
129 AOC 0.466019 0.821918
130 AHX 0.465517 0.848101
131 00A 0.465517 0.907895
132 NDP DTT 0.464789 0.841463
133 G5A 0.463636 0.758621
134 7MD 0.463415 0.839506
135 5N5 0.463158 0.794521
136 9SN 0.458333 0.896104
137 PR8 0.457627 0.85
138 OMR 0.456693 0.829268
139 LAQ 0.456 0.839506
140 NAE 0.455882 0.92
141 G3A 0.455285 0.871795
142 FA5 0.454545 0.932432
143 NB8 0.453782 0.871795
144 NAQ 0.452555 0.896104
145 G5P 0.451613 0.871795
146 XAH 0.45082 0.817073
147 H1Q 0.449541 0.90411
148 ZID 0.449275 0.945205
149 NAX 0.448819 0.85
150 4UV 0.447154 0.92
151 EP4 0.444444 0.753247
152 NDC 0.444444 0.896104
153 5CD 0.443299 0.805556
154 A4D 0.443299 0.794521
155 B5Y 0.442623 0.92
156 B5M 0.442623 0.92
157 7MC 0.44186 0.819277
158 AP0 0.44186 0.871795
159 PAP 0.441441 0.90411
160 2AM 0.441176 0.864865
161 TSB 0.439655 0.776471
162 NAD NDT 0.43949 0.726316
163 A3P 0.439252 0.916667
164 B1U 0.439024 0.755556
165 NAP 0.438849 0.945205
166 A5A 0.438596 0.785714
167 NAI 0.4375 0.883117
168 6V0 0.4375 0.871795
169 NA7 0.436975 0.881579
170 3AM 0.436893 0.876712
171 GTA 0.436508 0.8625
172 DQV 0.436508 0.931507
173 TAD 0.436508 0.8375
174 TAP 0.435714 0.907895
175 SSA 0.434783 0.758621
176 TXE 0.434109 0.883117
177 TYM 0.434109 0.932432
178 ENQ 0.433333 0.943662
179 NA0 0.432624 0.932432
180 2A5 0.432432 0.844156
181 NSS 0.432203 0.77907
182 LSS 0.432203 0.741573
183 7D5 0.431373 0.828947
184 54H 0.431034 0.767442
185 VMS 0.431034 0.767442
186 52H 0.431034 0.758621
187 8PZ 0.430894 0.77907
188 L3W 0.430769 0.881579
189 4TC 0.430769 0.871795
190 UPA 0.430769 0.883117
191 NDE 0.430556 0.932432
192 7D3 0.429907 0.831169
193 48N 0.429688 0.871795
194 YLP 0.429688 0.819277
195 6RE 0.428571 0.759494
196 OVE 0.428571 0.831169
197 GA7 0.428571 0.881579
198 4UU 0.428571 0.92
199 5CA 0.42735 0.758621
200 8X1 0.42735 0.733333
201 53H 0.42735 0.758621
202 3DH 0.427184 0.773333
203 4UW 0.426357 0.884615
204 DND 0.426357 0.958904
205 UP5 0.426357 0.894737
206 TXD 0.426357 0.883117
207 CNV FAD 0.425806 0.793103
208 M2T 0.425743 0.75641
209 DTA 0.425743 0.810811
210 LEU LMS 0.425 0.770115
211 DSH 0.424528 0.725
212 MTA 0.421569 0.773333
213 KAA 0.421488 0.733333
214 P5A 0.421488 0.725275
215 139 0.421053 0.85
216 DSZ 0.420168 0.77907
217 YLB 0.419847 0.819277
218 YLC 0.419847 0.839506
219 ZAS 0.419048 0.789474
220 G1R G1R 0.41844 0.897436
221 A4P 0.416667 0.8
222 NVA LMS 0.416667 0.752809
223 S4M 0.416667 0.686047
224 PAX 0.415493 0.829268
225 GTP MG 0.415254 0.881579
226 F2R 0.414815 0.819277
227 7D4 0.414414 0.831169
228 FAD NBT 0.414013 0.75
229 IOT 0.413534 0.809524
230 MAO 0.412844 0.738095
231 COD 0.411765 0.770115
232 BTX 0.411765 0.797619
233 COA FLC 0.411348 0.790698
234 5X8 0.410714 0.786667
235 T5A 0.410448 0.819277
236 ADJ 0.410448 0.851852
237 P33 FDA 0.409938 0.766667
238 P6G FDA 0.409938 0.793103
239 GSU 0.409836 0.77907
240 A3N 0.407407 0.763158
241 J7C 0.407407 0.746835
242 DAL FAD PER 0.407407 0.786517
243 NZQ 0.407407 0.860759
244 CNA 0.407407 0.932432
245 9K8 0.406504 0.752809
246 80F 0.405797 0.841463
247 PPS 0.405172 0.804878
248 YSA 0.404762 0.77907
249 ODP 0.404412 0.884615
250 NJP 0.404412 0.92
251 FAD CNX 0.403727 0.726316
252 GJV 0.40367 0.75
253 SA8 0.403509 0.728395
254 M7G A2M G 0.402439 0.784091
255 AV2 0.401709 0.842105
256 WSA 0.401515 0.788235
257 NPW 0.4 0.839506
258 NDP 0.4 0.871795
259 YLA 0.4 0.819277
Similar Ligands (3D)
Ligand no: 1; Ligand: AR6 AR6; 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 : 4L2H; Ligand: AR6 AR6; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 4l2h.bio1) has 33 residues
No: Leader PDB Ligand Sequence Similarity
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