Receptor
PDB id Resolution Class Description Source Keywords
4N9Z 1.9 Å EC: 3.2.1.143 CRYSTAL STRUCTURE OF MOUSE POLY(ADP-RIBOSE) GLYCOHYDROLASE ( CATALYTIC DOMAIN MUTANT E749Q MUS MUSCULUS POLY(ADP-RIBOSE) GLYCOHYDROLASE PARG HYDROLASE
Ref.: CRYSTALLOGRAPHIC AND BIOCHEMICAL ANALYSIS OF THE MO POLY(ADP-RIBOSE) GLYCOHYDROLASE. PLOS ONE V. 9 86010 2014
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
SO4 A:1002;
B:1006;
A:1005;
A:1003;
A:1004;
A:1006;
B:1003;
B:1002;
B:1005;
B:1004;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
96.063 O4 S [O-]S...
V3L A:1001;
B:1001;
Valid;
Valid;
none;
none;
submit data
559.316 C15 H23 N5 O14 P2 c1nc(...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
6OA3 1.9 Å EC: 3.2.1.143 STRUCTURE OF HUMAN PARG COMPLEXED WITH JA2131 HOMO SAPIENS HYDROLASE HYDROLASE-HYDROLASE INHIBITOR COMPLEX
Ref.: SELECTIVE SMALL MOLECULE PARG INHIBITOR CAUSES REPL FORK STALLING AND CANCER CELL DEATH. NAT COMMUN V. 10 5654 2019
Members (14)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 6HML - 73L C23 H28 N6 O4 S2 Cc1c(sc(n1....
2 4NA0 - AR6 C15 H23 N5 O14 P2 c1nc(c2c(n....
3 6HMK - 7JC C18 H20 N4 O4 S2 Cc1ncc(s1)....
4 6OA3 ic50 = 0.4 uM M0M C13 H21 N5 O2 S2 CN1C2=C(C(....
5 5A7R - AR6 AR6 n/a n/a
6 6HH6 - A3R C15 H24 N6 O11 P2 c1nc(c2c(n....
7 6OA1 ic50 = 25.7 uM M0P C13 H19 N5 O3 S CN1c2c([nH....
8 4N9Z - V3L C15 H23 N5 O14 P2 c1nc(c2c(n....
9 4NA4 - A1R C15 H24 N6 O12 P2 c1nc(c2c(n....
10 6OA0 - M1D C11 H14 N4 O4 CN1c2c(n(c....
11 4N9Y - V3L C15 H23 N5 O14 P2 c1nc(c2c(n....
12 6O9X ic50 = 0.9 uM M0S C13 H19 N5 O S2 CN1c2c(nc(....
13 6HMM - 7JB C18 H17 N O4 S CC(C)(C)NS....
14 6O9Y - M0V C14 H21 N5 O4 CN1c2c(n(c....
70% Homology Family (14)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 6HML - 73L C23 H28 N6 O4 S2 Cc1c(sc(n1....
2 4NA0 - AR6 C15 H23 N5 O14 P2 c1nc(c2c(n....
3 6HMK - 7JC C18 H20 N4 O4 S2 Cc1ncc(s1)....
4 6OA3 ic50 = 0.4 uM M0M C13 H21 N5 O2 S2 CN1C2=C(C(....
5 5A7R - AR6 AR6 n/a n/a
6 6HH6 - A3R C15 H24 N6 O11 P2 c1nc(c2c(n....
7 6OA1 ic50 = 25.7 uM M0P C13 H19 N5 O3 S CN1c2c([nH....
8 4N9Z - V3L C15 H23 N5 O14 P2 c1nc(c2c(n....
9 4NA4 - A1R C15 H24 N6 O12 P2 c1nc(c2c(n....
10 6OA0 - M1D C11 H14 N4 O4 CN1c2c(n(c....
11 4N9Y - V3L C15 H23 N5 O14 P2 c1nc(c2c(n....
12 6O9X ic50 = 0.9 uM M0S C13 H19 N5 O S2 CN1c2c(nc(....
13 6HMM - 7JB C18 H17 N O4 S CC(C)(C)NS....
14 6O9Y - M0V C14 H21 N5 O4 CN1c2c(n(c....
50% Homology Family (14)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 6HML - 73L C23 H28 N6 O4 S2 Cc1c(sc(n1....
2 4NA0 - AR6 C15 H23 N5 O14 P2 c1nc(c2c(n....
3 6HMK - 7JC C18 H20 N4 O4 S2 Cc1ncc(s1)....
4 6OA3 ic50 = 0.4 uM M0M C13 H21 N5 O2 S2 CN1C2=C(C(....
5 5A7R - AR6 AR6 n/a n/a
6 6HH6 - A3R C15 H24 N6 O11 P2 c1nc(c2c(n....
7 6OA1 ic50 = 25.7 uM M0P C13 H19 N5 O3 S CN1c2c([nH....
8 4N9Z - V3L C15 H23 N5 O14 P2 c1nc(c2c(n....
9 4NA4 - A1R C15 H24 N6 O12 P2 c1nc(c2c(n....
10 6OA0 - M1D C11 H14 N4 O4 CN1c2c(n(c....
11 4N9Y - V3L C15 H23 N5 O14 P2 c1nc(c2c(n....
12 6O9X ic50 = 0.9 uM M0S C13 H19 N5 O S2 CN1c2c(nc(....
13 6HMM - 7JB C18 H17 N O4 S CC(C)(C)NS....
14 6O9Y - M0V C14 H21 N5 O4 CN1c2c(n(c....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: V3L; Similar ligands found: 234
No: Ligand ECFP6 Tc MDL keys Tc
1 V3L 1 1
2 AR6 AR6 0.705263 0.944444
3 A2P 0.7 0.957143
4 AMP 0.6375 0.971429
5 A 0.6375 0.971429
6 25A 0.612903 0.971831
7 ATR 0.595506 0.943662
8 7D5 0.580247 0.878378
9 A2R 0.574468 0.985915
10 2AM 0.573171 0.916667
11 A22 0.568421 0.958333
12 A3P 0.563218 0.971429
13 HQG 0.557895 0.985915
14 OVE 0.552941 0.88
15 AN2 0.550562 0.958333
16 A2D 0.54023 0.944444
17 45A 0.54023 0.917808
18 ABM 0.54023 0.917808
19 ADP 0.539326 0.971831
20 NA7 0.53 0.932432
21 25L 0.529412 0.958333
22 BA3 0.52809 0.944444
23 A12 0.52809 0.932432
24 AP2 0.52809 0.932432
25 ADQ 0.525253 0.945205
26 AP5 0.522222 0.944444
27 B4P 0.522222 0.944444
28 HEJ 0.521739 0.971831
29 ATP 0.521739 0.971831
30 SRA 0.517241 0.918919
31 AT4 0.516484 0.932432
32 5FA 0.516129 0.971831
33 APC 0.516129 0.932432
34 2A5 0.516129 0.893333
35 AQP 0.516129 0.971831
36 3AM 0.511628 0.929577
37 M33 0.51087 0.931507
38 ADX 0.51087 0.85
39 AU1 0.51087 0.945205
40 CA0 0.51087 0.945205
41 SAP 0.510638 0.92
42 AGS 0.510638 0.92
43 RAB 0.506329 0.819444
44 XYA 0.506329 0.819444
45 ADN 0.506329 0.819444
46 ACP 0.505376 0.945205
47 50T 0.505376 0.931507
48 KG4 0.505376 0.945205
49 ADP BMA 0.5 0.918919
50 ADP MG 0.5 0.943662
51 7D3 0.5 0.88
52 TAT 0.5 0.932432
53 ACQ 0.5 0.945205
54 T99 0.5 0.932432
55 APR 0.5 0.971831
56 PO4 PO4 A A A A PO4 0.5 0.902778
57 PRX 0.5 0.893333
58 AR6 0.5 0.971831
59 8LE 0.494845 0.92
60 RBY 0.494737 0.932432
61 ADV 0.494737 0.932432
62 AD9 0.494737 0.945205
63 PAP 0.494737 0.957747
64 7D4 0.494624 0.88
65 ATF 0.489796 0.932432
66 6YZ 0.484848 0.945205
67 ANP 0.484536 0.945205
68 SON 0.483871 0.958904
69 J4G 0.480769 0.945946
70 5AL 0.479592 0.958333
71 PPS 0.479592 0.85
72 ATP MG 0.479167 0.943662
73 APC MG 0.479167 0.917808
74 ADP PO3 0.479167 0.943662
75 DA 0.477778 0.878378
76 D5M 0.477778 0.878378
77 PTJ 0.47619 0.921053
78 5N5 0.47561 0.794521
79 LMS 0.47191 0.82716
80 OAD 0.471154 0.945205
81 9X8 0.471154 0.92
82 5SV 0.470588 0.848101
83 OOB 0.470588 0.958333
84 9ZA 0.470588 0.933333
85 9ZD 0.470588 0.933333
86 8LH 0.47 0.932432
87 SRP 0.47 0.932432
88 GAP 0.469388 0.918919
89 ODP 0.466102 0.884615
90 PAJ 0.466019 0.884615
91 A3R 0.466019 0.883117
92 4AD 0.466019 0.92
93 FYA 0.462264 0.905405
94 NDP 0.461538 0.896104
95 NPW 0.461538 0.8625
96 DLL 0.461538 0.958333
97 MAP 0.460784 0.92
98 8LQ 0.460784 0.932432
99 ADP ALF 0.46 0.87013
100 AV2 0.46 0.891892
101 ALF ADP 0.46 0.87013
102 TXP 0.457627 0.896104
103 NZQ 0.457627 0.884615
104 5AS 0.457447 0.77907
105 3UK 0.457143 0.945205
106 7D7 0.45679 0.743243
107 OZV 0.456311 0.944444
108 8QN 0.456311 0.958333
109 VO4 ADP 0.455446 0.931507
110 ADP VO4 0.455446 0.931507
111 NJP 0.453782 0.92
112 EP4 0.453488 0.753247
113 LAD 0.45283 0.884615
114 B5V 0.45283 0.932432
115 A4D 0.452381 0.794521
116 5CD 0.452381 0.805556
117 A1R 0.451923 0.883117
118 AMO 0.451923 0.932432
119 XNP 0.45 0.85
120 3OD 0.448598 0.945205
121 1ZZ 0.448598 0.8625
122 BIS 0.448598 0.907895
123 ME8 0.448598 0.8625
124 TXA 0.448598 0.932432
125 DTA 0.448276 0.786667
126 AHX 0.447619 0.871795
127 00A 0.447619 0.907895
128 DAL AMP 0.446602 0.931507
129 AOC 0.445652 0.821918
130 A3G 0.445652 0.776316
131 DSH 0.445652 0.725
132 G5A 0.444444 0.77907
133 5X8 0.443299 0.786667
134 MTA 0.443182 0.773333
135 3AT 0.44 0.944444
136 WAQ 0.439252 0.907895
137 PR8 0.439252 0.873418
138 A A 0.439252 0.944444
139 FA5 0.436364 0.932432
140 JB6 0.435185 0.883117
141 NB8 0.435185 0.896104
142 6RE 0.434783 0.759494
143 3DH 0.433333 0.773333
144 XAH 0.432432 0.839506
145 M2T 0.431818 0.734177
146 MYR AMP 0.431193 0.839506
147 TM1 0.431193 0.795181
148 VRT 0.43 0.746835
149 4UV 0.428571 0.92
150 2VA 0.428571 0.776316
151 DAT 0.428571 0.88
152 OMR 0.42735 0.851852
153 9SN 0.427273 0.896104
154 NMN AMP PO4 0.42623 0.87013
155 LAQ 0.426087 0.8625
156 DTP 0.425743 0.88
157 IMO 0.425532 0.929577
158 G3A 0.424779 0.896104
159 ZAS 0.423913 0.766234
160 UPA 0.423729 0.883117
161 B5M 0.423423 0.92
162 B5Y 0.423423 0.92
163 ATP A A A 0.423423 0.930556
164 ATP A 0.423423 0.930556
165 YAP 0.423423 0.92
166 A3S 0.42268 0.786667
167 NAP 0.421875 0.945205
168 G5P 0.421053 0.896104
169 S4M 0.421053 0.666667
170 ARG AMP 0.421053 0.851852
171 7MD 0.421053 0.8625
172 AFH 0.421053 0.884615
173 6MZ 0.421053 0.930556
174 NVA 2AD 0.42 0.7375
175 LQJ 0.419643 0.917808
176 101 0.419355 0.878378
177 TSB 0.419048 0.797619
178 GGZ 0.419048 0.802469
179 1DG 0.418605 0.896104
180 TAP 0.418605 0.907895
181 DG1 0.418605 0.896104
182 A5A 0.417476 0.807229
183 TAD 0.417391 0.860759
184 MAO 0.416667 0.759036
185 A A A 0.416667 0.905405
186 71V 0.416667 0.883117
187 N01 0.416 0.905405
188 AMP DBH 0.415929 0.893333
189 SO8 0.415842 0.766234
190 NA0 0.415385 0.932432
191 TYM 0.415254 0.932432
192 H1Q 0.414141 0.90411
193 SSA 0.413462 0.77907
194 NSS 0.411215 0.77907
195 LSS 0.411215 0.761364
196 J7C 0.410526 0.769231
197 LPA AMP 0.410256 0.839506
198 5AD 0.409639 0.746479
199 52H 0.409524 0.77907
200 54H 0.409524 0.788235
201 VMS 0.409524 0.788235
202 4UU 0.408696 0.92
203 ANZ 0.408696 0.8
204 GA7 0.408696 0.881579
205 ACK 0.408602 0.861111
206 QQY 0.408602 0.815789
207 N6P 0.407407 0.915493
208 B1U 0.40708 0.736264
209 4UW 0.40678 0.884615
210 NAX 0.40678 0.85
211 6V0 0.40678 0.871795
212 AMZ 0.406593 0.890411
213 C2R 0.406593 0.90411
214 8BR 0.40625 0.906667
215 GJV 0.40625 0.75
216 A5D 0.405941 0.786667
217 5CA 0.40566 0.77907
218 53H 0.40566 0.77907
219 8X1 0.40566 0.752809
220 GTA 0.405172 0.8625
221 DQV 0.405172 0.931507
222 7L1 0.40458 0.775281
223 V1N 0.403509 0.944444
224 TYR AMP 0.403509 0.894737
225 3AD 0.402299 0.805556
226 CO7 0.40146 0.784091
227 SFG 0.4 0.773333
228 NEC 0.4 0.723684
229 A3T 0.4 0.797297
230 AP0 0.4 0.871795
231 P5A 0.4 0.744444
232 YLC 0.4 0.8625
233 7MC 0.4 0.841463
234 KAA 0.4 0.752809
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 6OA3; Ligand: M0M; 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: 6oa3.bio1) has 41 residues
No: Leader PDB Ligand Sequence Similarity
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