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+](...
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 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....
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
Ligand no: 1; Ligand: AR6 AR6; Similar ligands found: 238
No: Ligand ECFP6 Tc MDL keys Tc
1 AR6 AR6 1 1
2 ADP MG 0.725275 0.931507
3 ADP BEF 0.717391 0.906667
4 BEF ADP 0.717391 0.906667
5 V3L 0.705263 0.944444
6 ADP PO3 0.702128 0.971429
7 ATP MG 0.694737 0.931507
8 ADP BMA 0.660194 0.972222
9 ADP ALF 0.64 0.894737
10 ALF ADP 0.64 0.894737
11 ADP VO4 0.633663 0.931507
12 VO4 ADP 0.633663 0.931507
13 ATP A A A 0.614679 0.985714
14 ANP MG 0.601942 0.894737
15 PO4 PO4 A A A A PO4 0.598131 0.957143
16 AN2 0.591837 0.905405
17 AMP MG 0.589474 0.917808
18 A22 0.575472 0.931507
19 GAP 0.572816 0.945205
20 A 0.568421 0.916667
21 AMP 0.568421 0.916667
22 A2D 0.56701 0.944444
23 ADP 0.565657 0.917808
24 BA3 0.555556 0.944444
25 25A 0.555556 0.944444
26 AHZ 0.555556 0.8625
27 ABM 0.55102 0.891892
28 B4P 0.55 0.944444
29 AP5 0.55 0.944444
30 DAL AMP 0.546296 0.958333
31 LA8 ALF 3PG 0.541667 0.884615
32 ALF ADP 3PG 0.541667 0.884615
33 AP2 0.54 0.881579
34 A12 0.54 0.881579
35 MYR AMP 0.539823 0.8625
36 25L 0.539823 0.931507
37 M33 0.539216 0.905405
38 AGS 0.538462 0.87013
39 SAP 0.538462 0.87013
40 ADQ 0.536364 0.945205
41 A A 0.535714 0.944444
42 ATP 0.533981 0.917808
43 ACP 0.533981 0.893333
44 SRA 0.530612 0.868421
45 AF3 ADP 3PG 0.528926 0.884615
46 5FA 0.528846 0.917808
47 APR 0.528846 0.944444
48 AQP 0.528846 0.917808
49 AR6 0.528846 0.944444
50 APC 0.528846 0.881579
51 ACQ 0.528302 0.893333
52 ADX 0.524272 0.82716
53 AU1 0.524272 0.893333
54 CA0 0.524272 0.918919
55 AD9 0.52381 0.893333
56 50T 0.519231 0.88
57 ATF 0.518519 0.881579
58 NAD IBO 0.515873 0.92
59 PRX 0.514286 0.868421
60 TAT 0.514019 0.881579
61 ANP 0.514019 0.893333
62 LPA AMP 0.512397 0.8625
63 4TA 0.511811 0.851852
64 ADV 0.509434 0.906667
65 RBY 0.509434 0.906667
66 AMP DBH 0.508475 0.945205
67 TYR AMP 0.5 0.958904
68 OAD 0.5 0.918919
69 N01 0.5 0.958333
70 NAJ PZO 0.5 0.896104
71 NMN AMP PO4 0.5 0.92
72 5AL 0.495413 0.931507
73 ATR 0.495327 0.890411
74 A2P 0.495146 0.902778
75 AMP NAD 0.492537 0.958904
76 ARG AMP 0.491803 0.851852
77 MAP 0.491071 0.87013
78 5SV 0.486726 0.825
79 OOB 0.486726 0.958333
80 SRP 0.486486 0.906667
81 SON 0.485714 0.906667
82 NAJ PYZ 0.485075 0.873418
83 4AD 0.482456 0.92
84 PAJ 0.482456 0.860759
85 A1R 0.482456 0.858974
86 BIS 0.478632 0.858974
87 3OD 0.478632 0.918919
88 1ZZ 0.478632 0.839506
89 FYA 0.478632 0.905405
90 DLL 0.478261 0.958333
91 Z5A 0.477941 0.821429
92 G A A A 0.476923 0.896104
93 NAD 0.476923 0.958333
94 NAD CJ3 0.47619 0.811765
95 5AS 0.47619 0.758621
96 AFH 0.47541 0.884615
97 3UK 0.474138 0.945205
98 8QN 0.473684 0.931507
99 RAB 0.473118 0.819444
100 ADN 0.473118 0.819444
101 XYA 0.473118 0.819444
102 NAD BBN 0.472603 0.841463
103 LAD 0.470085 0.860759
104 WAQ 0.470085 0.883117
105 A3D 0.469697 0.945205
106 AMO 0.469565 0.906667
107 A2R 0.469027 0.931507
108 TXA 0.466102 0.906667
109 JB6 0.466102 0.883117
110 PTJ 0.466102 0.871795
111 ME8 0.466102 0.839506
112 AOC 0.466019 0.821918
113 AHX 0.465517 0.848101
114 00A 0.465517 0.907895
115 G5A 0.463636 0.758621
116 7MD 0.463415 0.839506
117 5N5 0.463158 0.794521
118 9SN 0.458333 0.896104
119 PR8 0.457627 0.85
120 OMR 0.456693 0.829268
121 LAQ 0.456 0.839506
122 NAE 0.455882 0.92
123 G3A 0.455285 0.871795
124 FA5 0.454545 0.932432
125 NB8 0.453782 0.871795
126 NAQ 0.452555 0.896104
127 G5P 0.451613 0.871795
128 U A G G 0.451128 0.907895
129 XAH 0.45082 0.817073
130 ZID 0.449275 0.945205
131 NAX 0.448819 0.85
132 4UV 0.447154 0.92
133 EP4 0.444444 0.753247
134 NDC 0.444444 0.896104
135 5CD 0.443299 0.805556
136 A4D 0.443299 0.794521
137 YAP 0.442623 0.92
138 7MC 0.44186 0.819277
139 AP0 0.44186 0.871795
140 PAP 0.441441 0.90411
141 2AM 0.441176 0.864865
142 TSB 0.439655 0.776471
143 NAD NDT 0.43949 0.726316
144 A3P 0.439252 0.916667
145 NAP 0.438849 0.945205
146 A5A 0.438596 0.785714
147 NAI 0.4375 0.883117
148 6V0 0.4375 0.871795
149 NA7 0.436975 0.881579
150 3AM 0.436893 0.876712
151 TAD 0.436508 0.8375
152 GTA 0.436508 0.8625
153 TAP 0.435714 0.907895
154 SSA 0.434783 0.758621
155 TXE 0.434109 0.883117
156 TYM 0.434109 0.932432
157 ENQ 0.433333 0.943662
158 NA0 0.432624 0.932432
159 2A5 0.432432 0.844156
160 NSS 0.432203 0.77907
161 LSS 0.432203 0.741573
162 7D5 0.431373 0.828947
163 VMS 0.431034 0.767442
164 52H 0.431034 0.758621
165 54H 0.431034 0.767442
166 4TC 0.430769 0.871795
167 UPA 0.430769 0.883117
168 NDE 0.430556 0.932432
169 7D3 0.429907 0.831169
170 YLP 0.429688 0.819277
171 48N 0.429688 0.871795
172 OVE 0.428571 0.831169
173 6RE 0.428571 0.759494
174 4UU 0.428571 0.92
175 A U 0.427481 0.92
176 53H 0.42735 0.758621
177 5CA 0.42735 0.758621
178 3DH 0.427184 0.773333
179 NXX 0.426357 0.958904
180 UP5 0.426357 0.894737
181 DND 0.426357 0.958904
182 TXD 0.426357 0.883117
183 4UW 0.426357 0.884615
184 GDP MG 0.426087 0.848101
185 CNV FAD 0.425806 0.793103
186 M2T 0.425743 0.75641
187 DTA 0.425743 0.810811
188 A A A 0.425 0.931507
189 LEU LMS 0.425 0.761364
190 DSH 0.424528 0.725
191 GDP BEF 0.422414 0.82716
192 NAD TDB 0.42236 0.676471
193 MTA 0.421569 0.773333
194 P5A 0.421488 0.725275
195 KAA 0.421488 0.733333
196 139 0.421053 0.85
197 DSZ 0.420168 0.77907
198 YLC 0.419847 0.839506
199 YLB 0.419847 0.819277
200 ZAS 0.419048 0.789474
201 G1R G1R 0.41844 0.897436
202 S4M 0.416667 0.686047
203 A4P 0.416667 0.8
204 NVA LMS 0.416667 0.761364
205 PAX 0.415493 0.829268
206 7D4 0.414414 0.831169
207 FAD NBT 0.414013 0.75
208 IOT 0.413534 0.809524
209 MAO 0.412844 0.738095
210 BEF GDP 0.411765 0.817073
211 BTX 0.411765 0.797619
212 COD 0.411765 0.770115
213 GTP MG 0.411765 0.848101
214 5X8 0.410714 0.786667
215 T5A 0.410448 0.819277
216 ADJ 0.410448 0.851852
217 P6G FDA 0.409938 0.793103
218 P33 FDA 0.409938 0.766667
219 GSU 0.409836 0.77907
220 DAL FAD PER 0.408805 0.853659
221 J7C 0.407407 0.746835
222 CNA 0.407407 0.932432
223 A3N 0.407407 0.763158
224 NZQ 0.407407 0.860759
225 FAD NBA 0.407186 0.734043
226 PPS 0.405172 0.804878
227 YSA 0.404762 0.77907
228 NJP 0.404412 0.92
229 ODP 0.404412 0.884615
230 U G A 0.403974 0.8625
231 FAD CNX 0.403727 0.726316
232 GJV 0.40367 0.75
233 SA8 0.403509 0.728395
234 AV2 0.401709 0.842105
235 WSA 0.401515 0.788235
236 NPW 0.4 0.839506
237 NDP 0.4 0.871795
238 YLA 0.4 0.819277
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4L2H; Ligand: AR6 AR6; Similar sites found: 43
This union binding pocket(no: 1) in the query (biounit: 4l2h.bio1) has 33 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3EWP APR 0.00005714 0.48143 1.25786
2 1DNP MHF 0.02043 0.43212 1.69851
3 3R7F CP 0.04492 0.40586 2.63158
4 5CB3 APR 0.000001718 0.55816 2.73224
5 1NJR XYL 0.001843 0.41827 2.8169
6 2D0O ADP 0.02333 0.40363 3.3543
7 4D86 ADP 0.0001646 0.48772 3.56394
8 5DUS APR 0.000003242 0.55206 3.57143
9 3LRE ADP 0.04388 0.40356 3.66197
10 1OFS SUC 0.006451 0.45225 3.74332
11 3TLJ SAH 0.008048 0.40623 3.77358
12 3IID APR 0.00008685 0.44162 3.79147
13 3FIU POP 0.002515 0.47426 4.01606
14 3A1S GDP 0.01983 0.41063 4.26357
15 1GXU 2HP 0.01378 0.42852 4.3956
16 4R08 URI 0.02266 0.40426 4.40252
17 1WUW TSU 0.02995 0.40876 4.44444
18 1DL7 NCH 0.0375 0.40766 5.50459
19 5FSY AR6 0.000001192 0.47184 5.6391
20 3OF1 CMP 0.02885 0.40602 5.69106
21 4IQY AR6 0.000001276 0.5636 6.25
22 4M8D 23J 0.02835 0.41426 6.46388
23 4AP9 1PS 0.02718 0.41125 6.46766
24 3BY8 MLT 0.04727 0.40057 7.04225
25 3EWR APR 0.000008881 0.52313 7.7381
26 5M3E APR 0.000006084 0.47787 7.87879
27 5LW0 AR6 0.00000827 0.4618 8.22511
28 2F6U CIT 0.02173 0.4205 9.82906
29 1VBO MAN 0.009284 0.42702 10.0671
30 1VBO MAN MAN MAN 0.03509 0.40674 10.0671
31 5LAU AR6 0.000004241 0.47485 10.0962
32 3GPO APR 0.00002265 0.51096 10.119
33 1CM0 COA 0.024 0.40303 10.7143
34 2VOH CIT 0.0002976 0.54992 10.828
35 2BFR ADP 0.000004865 0.46863 11.9792
36 2FAV APR 0.00001329 0.4608 12.2222
37 3D36 ADP 0.009302 0.41263 17.3913
38 4J5R A1R 0.0000128 0.45131 19.863
39 4H2W AMP 0.0204 0.40316 20.3883
40 1LOB MMA 0.04971 0.40212 21.1538
41 3I6B KDO 0.03302 0.41067 23.8889
42 1I7M CG 0.0378 0.40359 25.3731
43 1JAC AMG 0.03798 0.40945 40
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