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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
Ligand no: 1; Ligand: AR6 AR6; Similar ligands found: 240
No: Ligand ECFP6 Tc MDL keys Tc
1 AR6 AR6 1 1
2 V3L 0.705263 0.944444
3 ADP PO3 0.702128 0.971429
4 ADP BMA 0.660194 0.972222
5 ALF ADP 0.64 0.894737
6 ADP ALF 0.64 0.894737
7 VO4 ADP 0.633663 0.931507
8 ADP VO4 0.633663 0.931507
9 ATP A A A 0.614679 0.985714
10 PO4 PO4 A A A A PO4 0.598131 0.957143
11 AN2 0.591837 0.905405
12 A22 0.575472 0.931507
13 GAP 0.572816 0.945205
14 A 0.568421 0.916667
15 AMP 0.568421 0.916667
16 A2D 0.56701 0.944444
17 ADP 0.565657 0.917808
18 25A 0.555556 0.944444
19 AHZ 0.555556 0.8625
20 BA3 0.555556 0.944444
21 ABM 0.55102 0.891892
22 AP5 0.55 0.944444
23 B4P 0.55 0.944444
24 DAL AMP 0.546296 0.958333
25 AT4 0.544554 0.881579
26 A12 0.54 0.881579
27 AP2 0.54 0.881579
28 MYR AMP 0.539823 0.8625
29 25L 0.539823 0.931507
30 M33 0.539216 0.905405
31 AGS 0.538462 0.87013
32 SAP 0.538462 0.87013
33 ADQ 0.536364 0.945205
34 A A 0.535714 0.944444
35 HEJ 0.533981 0.917808
36 ATP 0.533981 0.917808
37 ACP 0.533981 0.893333
38 SRA 0.530612 0.868421
39 AF3 ADP 3PG 0.528926 0.884615
40 AR6 0.528846 0.944444
41 5FA 0.528846 0.917808
42 APR 0.528846 0.944444
43 APC 0.528846 0.881579
44 AQP 0.528846 0.917808
45 ACQ 0.528302 0.893333
46 CA0 0.524272 0.918919
47 ADX 0.524272 0.82716
48 AU1 0.524272 0.893333
49 AD9 0.52381 0.893333
50 50T 0.519231 0.88
51 ATF 0.518519 0.881579
52 PRX 0.514286 0.868421
53 ANP 0.514019 0.893333
54 T99 0.514019 0.881579
55 TAT 0.514019 0.881579
56 6YZ 0.513761 0.893333
57 9X8 0.513274 0.894737
58 ARG AMP 0.512605 0.851852
59 LPA AMP 0.512397 0.8625
60 4TA 0.511811 0.851852
61 AMP NAD 0.511811 0.985915
62 ADV 0.509434 0.906667
63 RBY 0.509434 0.906667
64 AMP DBH 0.508475 0.945205
65 N01 0.5 0.958333
66 NMN AMP PO4 0.5 0.92
67 NAJ PZO 0.5 0.896104
68 OAD 0.5 0.918919
69 NAJ PYZ 0.496241 0.851852
70 TYR AMP 0.495798 0.945946
71 A3R 0.495575 0.858974
72 5AL 0.495413 0.931507
73 ATR 0.495327 0.890411
74 A2P 0.495146 0.902778
75 MAP 0.491071 0.87013
76 LMS 0.49 0.804878
77 5SV 0.486726 0.825
78 9ZA 0.486726 0.883117
79 9ZD 0.486726 0.883117
80 OOB 0.486726 0.958333
81 SRP 0.486486 0.906667
82 SON 0.485714 0.906667
83 PAJ 0.482456 0.860759
84 4AD 0.482456 0.92
85 A1R 0.482456 0.858974
86 1ZZ 0.478632 0.839506
87 3OD 0.478632 0.918919
88 FYA 0.478632 0.905405
89 BIS 0.478632 0.858974
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 5AS 0.47619 0.758621
95 AFH 0.47541 0.884615
96 3UK 0.474138 0.945205
97 8QN 0.473684 0.931507
98 ADN 0.473118 0.819444
99 XYA 0.473118 0.819444
100 RAB 0.473118 0.819444
101 LAD 0.470085 0.860759
102 WAQ 0.470085 0.883117
103 B5V 0.470085 0.932432
104 A3D 0.469697 0.945205
105 AMO 0.469565 0.906667
106 A2R 0.469027 0.931507
107 ME8 0.466102 0.839506
108 PTJ 0.466102 0.871795
109 TXA 0.466102 0.906667
110 JB6 0.466102 0.883117
111 AOC 0.466019 0.821918
112 AHX 0.465517 0.848101
113 00A 0.465517 0.907895
114 G5A 0.463636 0.758621
115 7MD 0.463415 0.839506
116 5N5 0.463158 0.794521
117 9SN 0.458333 0.896104
118 PR8 0.457627 0.85
119 OMR 0.456693 0.829268
120 LAQ 0.456 0.839506
121 NAE 0.455882 0.92
122 G3A 0.455285 0.871795
123 FA5 0.454545 0.932432
124 A G 0.454545 0.907895
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 U A 0.444444 0.907895
135 NDC 0.444444 0.896104
136 5CD 0.443299 0.805556
137 A4D 0.443299 0.794521
138 B5Y 0.442623 0.92
139 B5M 0.442623 0.92
140 YAP 0.442623 0.92
141 7MC 0.44186 0.819277
142 AP0 0.44186 0.871795
143 PAP 0.441441 0.90411
144 2AM 0.441176 0.864865
145 TSB 0.439655 0.776471
146 A3P 0.439252 0.916667
147 NAP 0.438849 0.945205
148 A5A 0.438596 0.785714
149 6V0 0.4375 0.871795
150 NAI 0.4375 0.883117
151 NA7 0.436975 0.881579
152 3AM 0.436893 0.876712
153 DQV 0.436508 0.931507
154 GTA 0.436508 0.8625
155 TAD 0.436508 0.8375
156 TAP 0.435714 0.907895
157 SSA 0.434783 0.758621
158 TYM 0.434109 0.932432
159 TXE 0.434109 0.883117
160 ENQ 0.433333 0.943662
161 NA0 0.432624 0.932432
162 2A5 0.432432 0.844156
163 LSS 0.432203 0.741573
164 NSS 0.432203 0.77907
165 7D5 0.431373 0.828947
166 52H 0.431034 0.758621
167 54H 0.431034 0.767442
168 VMS 0.431034 0.767442
169 8PZ 0.430894 0.77907
170 4TC 0.430769 0.871795
171 UPA 0.430769 0.883117
172 NDE 0.430556 0.932432
173 7D3 0.429907 0.831169
174 YLP 0.429688 0.819277
175 48N 0.429688 0.871795
176 4UU 0.428571 0.92
177 OVE 0.428571 0.831169
178 6RE 0.428571 0.759494
179 GA7 0.428571 0.881579
180 A U 0.427481 0.92
181 8X1 0.42735 0.733333
182 53H 0.42735 0.758621
183 5CA 0.42735 0.758621
184 3DH 0.427184 0.773333
185 TXD 0.426357 0.883117
186 4UW 0.426357 0.884615
187 DND 0.426357 0.958904
188 UP5 0.426357 0.894737
189 NXX 0.426357 0.958904
190 DTA 0.425743 0.810811
191 M2T 0.425743 0.75641
192 A A A 0.425 0.931507
193 DSH 0.424528 0.725
194 MTA 0.421569 0.773333
195 P5A 0.421488 0.725275
196 KAA 0.421488 0.733333
197 139 0.421053 0.85
198 DSZ 0.420168 0.77907
199 YLC 0.419847 0.839506
200 YLB 0.419847 0.819277
201 ZAS 0.419048 0.789474
202 G1R G1R 0.41844 0.897436
203 S4M 0.416667 0.686047
204 A4P 0.416667 0.8
205 CNV FAD 0.416667 0.821429
206 NVA LMS 0.416667 0.752809
207 PAX 0.415493 0.829268
208 F2R 0.414815 0.819277
209 7D4 0.414414 0.831169
210 FAD NBT 0.414013 0.75
211 IOT 0.413534 0.809524
212 LEU LMS 0.413223 0.752809
213 MAO 0.412844 0.738095
214 BTX 0.411765 0.797619
215 COD 0.411765 0.770115
216 5X8 0.410714 0.786667
217 T5A 0.410448 0.819277
218 ADJ 0.410448 0.851852
219 P33 FDA 0.409938 0.766667
220 P6G FDA 0.409938 0.793103
221 GSU 0.409836 0.77907
222 A3N 0.407407 0.763158
223 CNA 0.407407 0.932432
224 J7C 0.407407 0.746835
225 NZQ 0.407407 0.860759
226 9K8 0.406504 0.752809
227 80F 0.405797 0.841463
228 PPS 0.405172 0.804878
229 YSA 0.404762 0.77907
230 ODP 0.404412 0.884615
231 NJP 0.404412 0.92
232 FAD CNX 0.403727 0.726316
233 GJV 0.40367 0.75
234 SA8 0.403509 0.728395
235 A C A C 0.402878 0.896104
236 AV2 0.401709 0.842105
237 WSA 0.401515 0.788235
238 YLA 0.4 0.819277
239 NDP 0.4 0.871795
240 NPW 0.4 0.839506
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: 102
This union binding pocket(no: 1) in the query (biounit: 4l2h.bio1) has 33 residues
No: Leader PDB Ligand Sequence Similarity
1 5C2N NAG None
2 4RJD TFP None
3 5C9P FUC 1.04987
4 3EWP APR 1.25786
5 5LOL GSH 1.39535
6 1KJ8 GAR 1.53453
7 1DNP MHF 1.69851
8 6C4A PYR 1.80995
9 5OVK NDP 1.95312
10 5XFI NAG NAG BMA MAN MAN NAG GAL NAG 1.96078
11 4WBD CIT 2.09644
12 5W5R PYR 2.15311
13 5BSH PRO 2.16606
14 5NM7 GLY 2.25564
15 1T9D PYD 2.30608
16 1T9D FAD 2.30608
17 1T9D 1MM 2.30608
18 1T9D P25 2.30608
19 4UP4 GAL NAG 2.49377
20 6F5W KG1 2.51572
21 4Z7X 3CX 2.52101
22 3R7F CP 2.63158
23 4KVL PLM 2.72537
24 5CB3 APR 2.73224
25 1NJR XYL 2.8169
26 1Q19 SSC 2.93501
27 2BQP GLC 2.99145
28 2BHW NEX 3.01724
29 2BZG SAH 3.01724
30 3GVL SLB SIA 3.14465
31 1NXJ TLA 3.27869
32 2D0O ADP 3.3543
33 2XCU C5P 3.47594
34 4D86 ADP 3.56394
35 5DUS APR 3.57143
36 2D2F ADP 3.6
37 2QGI UDP 3.62903
38 3LRE ADP 3.66197
39 1OFS SUC 3.74332
40 1G51 AMP 3.77358
41 3TLJ SAH 3.77358
42 3IID APR 3.79147
43 1XXA ARG 3.84615
44 3VP6 HLD 3.98323
45 4POO SAM 4
46 3FIU POP 4.01606
47 3TTZ 07N 4.0404
48 6B5K TYD 4.05405
49 4P8O 883 4.27807
50 1GXU 2HP 4.3956
51 1WUW TSU 4.44444
52 1FWV SGA MAG FUC 4.47761
53 1Y8O ADP 4.6875
54 2W5P CL8 4.69799
55 4LIK CIT 5.10204
56 5FSY AR6 5.6391
57 3OF1 CMP 5.69106
58 6C0B MLI 5.76923
59 2WHP HI6 5.87002
60 3EHH ADP 5.9633
61 3ITJ CIT 6.21302
62 4IQY AR6 6.25
63 3R51 MMA 6.25
64 4M8D 23J 6.46388
65 4AP9 1PS 6.46766
66 5IDM ANP 6.70391
67 3BY8 MLT 7.04225
68 5MUY MGT 7.31707
69 1MID LAP 7.69231
70 3EWR APR 7.7381
71 5M3E APR 7.87879
72 5EYY MDM 8.16327
73 5LW0 AR6 8.22511
74 2HK9 ATR 8.36364
75 1FDJ 13P 8.53994
76 3EGI ADP 9.2233
77 5KJZ PCG 9.33333
78 5A96 GTP 9.63855
79 2F6U CIT 9.82906
80 2IMG MLT 9.93377
81 1VBO MAN 10.0671
82 1VBO MAN MAN MAN 10.0671
83 5LAU AR6 10.0962
84 3GPO APR 10.119
85 1TH8 ADP 10.3448
86 3WW2 SF9 10.5469
87 1CM0 COA 10.7143
88 2VOH CIT 10.828
89 3H4L ANP 10.8992
90 2BFR ADP 11.9792
91 2FAV APR 12.2222
92 1MVQ MMA 12.2881
93 1XPJ TLA 12.6984
94 2BOI MFU 15.0442
95 4P7U 1PS 15.1786
96 3D36 ADP 17.3913
97 4J5R A1R 19.863
98 4H2W AMP 20.3883
99 1LOB MMA 21.1538
100 3I6B KDO 23.8889
101 1I7M CG 25.3731
102 1JAC AMG 40
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