Receptor
PDB id Resolution Class Description Source Keywords
4N9Y 2.3 Å EC: 3.2.1.143 CRYSTAL STRUCTURE OF MOUSE POLY(ADP-RIBOSE) GLYCOHYDROLASE ( CATALYTIC DOMAIN MUTANT E748Q MUS MUSCULUS POLY(ADP-RIBOSE) GLYCOHYDROLASE HYDROLASE PARG
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;
A:1005;
A:1004;
A:1003;
A:1001;
A:1006;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
submit data
96.063 O4 S [O-]S...
V3L A:1007;
Valid;
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
6HH6 1.85 Å EC: 3.2.1.143 HUMAN POLY(ADP-RIBOSE) GLYCOHYDROLASE IN COMPLEX WITH ADP-HP HOMO SAPIENS ADP-RIBOSYLATION ADP-RIBOSE PARG ADP-HPM HYDROLASE
Ref.: (ADP-RIBOSYL)HYDROLASES: STRUCTURAL BASIS FOR DIFFE SUBSTRATE RECOGNITION AND INHIBITION. CELL CHEM BIOL V. 25 1533 2018
Members (9)
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 5A7R - AR6 AR6 n/a n/a
5 6HH6 - A3R C15 H24 N6 O11 P2 c1nc(c2c(n....
6 4N9Z - V3L C15 H23 N5 O14 P2 c1nc(c2c(n....
7 4NA4 - A1R C15 H24 N6 O12 P2 c1nc(c2c(n....
8 4N9Y - V3L C15 H23 N5 O14 P2 c1nc(c2c(n....
9 6HMM - 7JB C18 H17 N O4 S CC(C)(C)NS....
70% Homology Family (9)
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 5A7R - AR6 AR6 n/a n/a
5 6HH6 - A3R C15 H24 N6 O11 P2 c1nc(c2c(n....
6 4N9Z - V3L C15 H23 N5 O14 P2 c1nc(c2c(n....
7 4NA4 - A1R C15 H24 N6 O12 P2 c1nc(c2c(n....
8 4N9Y - V3L C15 H23 N5 O14 P2 c1nc(c2c(n....
9 6HMM - 7JB C18 H17 N O4 S CC(C)(C)NS....
50% Homology Family (9)
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 5A7R - AR6 AR6 n/a n/a
5 6HH6 - A3R C15 H24 N6 O11 P2 c1nc(c2c(n....
6 4N9Z - V3L C15 H23 N5 O14 P2 c1nc(c2c(n....
7 4NA4 - A1R C15 H24 N6 O12 P2 c1nc(c2c(n....
8 4N9Y - V3L C15 H23 N5 O14 P2 c1nc(c2c(n....
9 6HMM - 7JB C18 H17 N O4 S CC(C)(C)NS....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: V3L; Similar ligands found: 218
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 OVE 0.552941 0.88
14 AN2 0.550562 0.958333
15 ABM 0.54023 0.917808
16 A2D 0.54023 0.944444
17 ADP 0.539326 0.971831
18 NA7 0.53 0.932432
19 25L 0.529412 0.958333
20 AP2 0.52809 0.932432
21 A12 0.52809 0.932432
22 BA3 0.52809 0.944444
23 ADQ 0.525253 0.945205
24 B4P 0.522222 0.944444
25 AP5 0.522222 0.944444
26 ATP 0.521739 0.971831
27 HEJ 0.521739 0.971831
28 SRA 0.517241 0.918919
29 AT4 0.516484 0.932432
30 2A5 0.516129 0.893333
31 5FA 0.516129 0.971831
32 APC 0.516129 0.932432
33 AQP 0.516129 0.971831
34 3AM 0.511628 0.929577
35 CA0 0.51087 0.945205
36 M33 0.51087 0.931507
37 AU1 0.51087 0.945205
38 ADX 0.51087 0.85
39 AGS 0.510638 0.92
40 SAP 0.510638 0.92
41 ADN 0.506329 0.819444
42 RAB 0.506329 0.819444
43 XYA 0.506329 0.819444
44 ACP 0.505376 0.945205
45 50T 0.505376 0.931507
46 TAT 0.5 0.932432
47 APR 0.5 0.971831
48 AR6 0.5 0.971831
49 ADP BMA 0.5 0.918919
50 PRX 0.5 0.893333
51 7D3 0.5 0.88
52 T99 0.5 0.932432
53 ACQ 0.5 0.945205
54 PO4 PO4 A A A A PO4 0.5 0.902778
55 RBY 0.494737 0.932432
56 ADV 0.494737 0.932432
57 PAP 0.494737 0.957747
58 AD9 0.494737 0.945205
59 7D4 0.494624 0.88
60 ATF 0.489796 0.932432
61 6YZ 0.484848 0.945205
62 ANP 0.484536 0.945205
63 SON 0.483871 0.958904
64 5AL 0.479592 0.958333
65 PPS 0.479592 0.85
66 ADP PO3 0.479167 0.943662
67 DA 0.477778 0.878378
68 D5M 0.477778 0.878378
69 PTJ 0.47619 0.921053
70 5N5 0.47561 0.794521
71 LMS 0.47191 0.82716
72 9X8 0.471154 0.92
73 OAD 0.471154 0.945205
74 9ZD 0.470588 0.933333
75 5SV 0.470588 0.848101
76 9ZA 0.470588 0.933333
77 OOB 0.470588 0.958333
78 SRP 0.47 0.932432
79 GAP 0.469388 0.918919
80 ODP 0.466102 0.884615
81 PAJ 0.466019 0.884615
82 A3R 0.466019 0.883117
83 4AD 0.466019 0.92
84 FYA 0.462264 0.905405
85 DLL 0.461538 0.958333
86 NDP 0.461538 0.896104
87 NPW 0.461538 0.8625
88 MAP 0.460784 0.92
89 AV2 0.46 0.891892
90 ALF ADP 0.46 0.87013
91 ADP ALF 0.46 0.87013
92 TXP 0.457627 0.896104
93 NZQ 0.457627 0.884615
94 5AS 0.457447 0.77907
95 3UK 0.457143 0.945205
96 7D7 0.45679 0.743243
97 8QN 0.456311 0.958333
98 VO4 ADP 0.455446 0.931507
99 ADP VO4 0.455446 0.931507
100 NJP 0.453782 0.92
101 EP4 0.453488 0.753247
102 B5V 0.45283 0.932432
103 LAD 0.45283 0.884615
104 5CD 0.452381 0.805556
105 A4D 0.452381 0.794521
106 A1R 0.451923 0.883117
107 AMO 0.451923 0.932432
108 XNP 0.45 0.85
109 BIS 0.448598 0.907895
110 3OD 0.448598 0.945205
111 TXA 0.448598 0.932432
112 1ZZ 0.448598 0.8625
113 ME8 0.448598 0.8625
114 DTA 0.448276 0.786667
115 AHX 0.447619 0.871795
116 00A 0.447619 0.907895
117 DAL AMP 0.446602 0.931507
118 DSH 0.445652 0.725
119 AOC 0.445652 0.821918
120 A3G 0.445652 0.776316
121 G5A 0.444444 0.77907
122 5X8 0.443299 0.786667
123 MTA 0.443182 0.773333
124 3AT 0.44 0.944444
125 A A 0.439252 0.944444
126 PR8 0.439252 0.873418
127 WAQ 0.439252 0.907895
128 FA5 0.436364 0.932432
129 NB8 0.435185 0.896104
130 JB6 0.435185 0.883117
131 6RE 0.434783 0.759494
132 3DH 0.433333 0.773333
133 XAH 0.432432 0.839506
134 M2T 0.431818 0.734177
135 MYR AMP 0.431193 0.839506
136 TM1 0.431193 0.795181
137 VRT 0.43 0.746835
138 4UV 0.428571 0.92
139 2VA 0.428571 0.776316
140 DAT 0.428571 0.88
141 OMR 0.42735 0.851852
142 9SN 0.427273 0.896104
143 NMN AMP PO4 0.42623 0.87013
144 LAQ 0.426087 0.8625
145 DTP 0.425743 0.88
146 IMO 0.425532 0.929577
147 G3A 0.424779 0.896104
148 ZAS 0.423913 0.766234
149 UPA 0.423729 0.883117
150 YAP 0.423423 0.92
151 ATP A A A 0.423423 0.930556
152 B5M 0.423423 0.92
153 B5Y 0.423423 0.92
154 A3S 0.42268 0.786667
155 NAP 0.421875 0.945205
156 7MD 0.421053 0.8625
157 S4M 0.421053 0.666667
158 G5P 0.421053 0.896104
159 AFH 0.421053 0.884615
160 ARG AMP 0.421053 0.851852
161 NVA 2AD 0.42 0.7375
162 101 0.419355 0.878378
163 GGZ 0.419048 0.802469
164 TSB 0.419048 0.797619
165 TAP 0.418605 0.907895
166 DG1 0.418605 0.896104
167 1DG 0.418605 0.896104
168 A5A 0.417476 0.807229
169 TAD 0.417391 0.860759
170 71V 0.416667 0.883117
171 MAO 0.416667 0.759036
172 A A A 0.416667 0.905405
173 N01 0.416 0.905405
174 AMP DBH 0.415929 0.893333
175 SO8 0.415842 0.766234
176 NA0 0.415385 0.932432
177 TYM 0.415254 0.932432
178 SSA 0.413462 0.77907
179 NSS 0.411215 0.77907
180 LSS 0.411215 0.761364
181 J7C 0.410526 0.769231
182 LPA AMP 0.410256 0.839506
183 5AD 0.409639 0.746479
184 54H 0.409524 0.788235
185 VMS 0.409524 0.788235
186 52H 0.409524 0.77907
187 GA7 0.408696 0.881579
188 4UU 0.408696 0.92
189 ANZ 0.408696 0.8
190 QQY 0.408602 0.815789
191 ACK 0.408602 0.861111
192 N6P 0.407407 0.915493
193 4UW 0.40678 0.884615
194 6V0 0.40678 0.871795
195 NAX 0.40678 0.85
196 AMZ 0.406593 0.890411
197 C2R 0.406593 0.90411
198 8BR 0.40625 0.906667
199 GJV 0.40625 0.75
200 A5D 0.405941 0.786667
201 8X1 0.40566 0.752809
202 53H 0.40566 0.77907
203 5CA 0.40566 0.77907
204 DQV 0.405172 0.931507
205 GTA 0.405172 0.8625
206 7L1 0.40458 0.775281
207 TYR AMP 0.403509 0.894737
208 V1N 0.403509 0.944444
209 3AD 0.402299 0.805556
210 CO7 0.40146 0.784091
211 A3T 0.4 0.797297
212 7MC 0.4 0.841463
213 SFG 0.4 0.773333
214 KAA 0.4 0.752809
215 NEC 0.4 0.723684
216 AP0 0.4 0.871795
217 P5A 0.4 0.744444
218 YLC 0.4 0.8625
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 6HH6; Ligand: A3R; 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: 6hh6.bio1) has 39 residues
No: Leader PDB Ligand Sequence Similarity
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