Receptor
PDB id Resolution Class Description Source Keywords
4QPL 1.9 Å EC: 6.3.2.19 CRYSTAL STRUCTURE OF RNF146(RING-WWE)/UBCH5A/ISO-ADPR COMPLE MUS MUSCULUS PROTEIN POLY(ADP-RIBOSY)LATION UBIQUITINATION E2/E3 UBIQUILIGASE WNT SIGNALING RNF146 UBCH5A ISO-ADPR LIGASE
Ref.: ALLOSTERIC ACTIVATION OF THE RNF146 UBIQUITIN LIGAS POLY(ADP-RIBOSYL)ATION SIGNAL. NATURE V. 517 223 2015
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ZN A:202;
C:202;
C:203;
A:203;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
none;
submit data
65.409 Zn [Zn+2...
V3L A:201;
C:201;
Valid;
Valid;
none;
none;
Kd = 372 nM
559.316 C15 H23 N5 O14 P2 c1nc(...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4QPL 1.9 Å EC: 6.3.2.19 CRYSTAL STRUCTURE OF RNF146(RING-WWE)/UBCH5A/ISO-ADPR COMPLE MUS MUSCULUS PROTEIN POLY(ADP-RIBOSY)LATION UBIQUITINATION E2/E3 UBIQUILIGASE WNT SIGNALING RNF146 UBCH5A ISO-ADPR LIGASE
Ref.: ALLOSTERIC ACTIVATION OF THE RNF146 UBIQUITIN LIGAS POLY(ADP-RIBOSYL)ATION SIGNAL. NATURE V. 517 223 2015
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 6 families.
1 4QPL Kd = 372 nM V3L C15 H23 N5 O14 P2 c1nc(c2c(n....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 4QPL Kd = 372 nM V3L C15 H23 N5 O14 P2 c1nc(c2c(n....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 4QPL Kd = 372 nM V3L C15 H23 N5 O14 P2 c1nc(c2c(n....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: V3L; Similar ligands found: 209
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 A2D 0.54023 0.944444
16 ABM 0.54023 0.917808
17 ADP 0.539326 0.971831
18 NA7 0.53 0.932432
19 25L 0.529412 0.958333
20 AMP MG 0.528736 0.891892
21 BA3 0.52809 0.944444
22 AP2 0.52809 0.932432
23 A12 0.52809 0.932432
24 ADQ 0.525253 0.945205
25 B4P 0.522222 0.944444
26 AP5 0.522222 0.944444
27 ATP 0.521739 0.971831
28 SRA 0.517241 0.918919
29 2A5 0.516129 0.893333
30 APC 0.516129 0.932432
31 AQP 0.516129 0.971831
32 5FA 0.516129 0.971831
33 3AM 0.511628 0.929577
34 ADX 0.51087 0.85
35 CA0 0.51087 0.945205
36 M33 0.51087 0.931507
37 AU1 0.51087 0.945205
38 SAP 0.510638 0.92
39 AGS 0.510638 0.92
40 XYA 0.506329 0.819444
41 ADN 0.506329 0.819444
42 RAB 0.506329 0.819444
43 ACP 0.505376 0.945205
44 50T 0.505376 0.931507
45 PRX 0.5 0.893333
46 7D3 0.5 0.88
47 ADP BMA 0.5 0.918919
48 ACQ 0.5 0.945205
49 TAT 0.5 0.932432
50 APR 0.5 0.971831
51 PO4 PO4 A A A A PO4 0.5 0.902778
52 AR6 0.5 0.971831
53 AD9 0.494737 0.945205
54 ADV 0.494737 0.932432
55 RBY 0.494737 0.932432
56 PAP 0.494737 0.957747
57 7D4 0.494624 0.88
58 ADP MG 0.494624 0.905405
59 ATF 0.489796 0.932432
60 ADP BEF 0.489362 0.881579
61 BEF ADP 0.489362 0.881579
62 ANP 0.484536 0.945205
63 SON 0.483871 0.958904
64 PPS 0.479592 0.85
65 5AL 0.479592 0.958333
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 ATP MG 0.474227 0.905405
72 OAD 0.471154 0.945205
73 OOB 0.470588 0.958333
74 5SV 0.470588 0.848101
75 SRP 0.47 0.932432
76 GAP 0.469388 0.918919
77 ODP 0.466102 0.884615
78 PAJ 0.466019 0.884615
79 4AD 0.466019 0.92
80 FYA 0.462264 0.905405
81 NDP 0.461538 0.896104
82 NPW 0.461538 0.8625
83 DLL 0.461538 0.958333
84 MAP 0.460784 0.92
85 ALF ADP 0.46 0.87013
86 ADP ALF 0.46 0.87013
87 AV2 0.46 0.891892
88 TXP 0.457627 0.896104
89 NZQ 0.457627 0.884615
90 5AS 0.457447 0.77907
91 3UK 0.457143 0.945205
92 7D7 0.45679 0.743243
93 8QN 0.456311 0.958333
94 VO4 ADP 0.455446 0.931507
95 ADP VO4 0.455446 0.931507
96 ANP MG 0.455446 0.894737
97 NJP 0.453782 0.92
98 EP4 0.453488 0.753247
99 LAD 0.45283 0.884615
100 5CD 0.452381 0.805556
101 A4D 0.452381 0.794521
102 AMO 0.451923 0.932432
103 A1R 0.451923 0.883117
104 XNP 0.45 0.85
105 TXA 0.448598 0.932432
106 1ZZ 0.448598 0.8625
107 3OD 0.448598 0.945205
108 ME8 0.448598 0.8625
109 BIS 0.448598 0.907895
110 DTA 0.448276 0.786667
111 00A 0.447619 0.907895
112 AHX 0.447619 0.871795
113 DAL AMP 0.446602 0.931507
114 AOC 0.445652 0.821918
115 DSH 0.445652 0.725
116 A3G 0.445652 0.776316
117 G5A 0.444444 0.77907
118 5X8 0.443299 0.786667
119 MTA 0.443182 0.773333
120 3AT 0.44 0.944444
121 PR8 0.439252 0.873418
122 WAQ 0.439252 0.907895
123 A A 0.439252 0.944444
124 FA5 0.436364 0.932432
125 JB6 0.435185 0.883117
126 NB8 0.435185 0.896104
127 6RE 0.434783 0.759494
128 3DH 0.433333 0.773333
129 XAH 0.432432 0.839506
130 M2T 0.431818 0.734177
131 TM1 0.431193 0.795181
132 MYR AMP 0.431193 0.839506
133 VRT 0.43 0.746835
134 2VA 0.428571 0.776316
135 DAT 0.428571 0.88
136 4UV 0.428571 0.92
137 OMR 0.42735 0.851852
138 9SN 0.427273 0.896104
139 NMN AMP PO4 0.42623 0.87013
140 LAQ 0.426087 0.8625
141 DTP 0.425743 0.88
142 IMO 0.425532 0.929577
143 G3A 0.424779 0.896104
144 ZAS 0.423913 0.766234
145 UPA 0.423729 0.883117
146 YAP 0.423423 0.92
147 ATP A A A 0.423423 0.930556
148 A3S 0.42268 0.786667
149 NAP 0.421875 0.945205
150 S4M 0.421053 0.666667
151 G5P 0.421053 0.896104
152 AFH 0.421053 0.884615
153 7MD 0.421053 0.8625
154 101 0.419355 0.878378
155 GGZ 0.419048 0.802469
156 TSB 0.419048 0.797619
157 DG1 0.418605 0.896104
158 1DG 0.418605 0.896104
159 TAP 0.418605 0.907895
160 A5A 0.417476 0.807229
161 TAD 0.417391 0.860759
162 MAO 0.416667 0.759036
163 A A A 0.416667 0.905405
164 71V 0.416667 0.883117
165 N01 0.416 0.905405
166 AMP DBH 0.415929 0.893333
167 SO8 0.415842 0.766234
168 NA0 0.415385 0.932432
169 TYM 0.415254 0.932432
170 SSA 0.413462 0.77907
171 NSS 0.411215 0.77907
172 LSS 0.411215 0.761364
173 J7C 0.410526 0.769231
174 LPA AMP 0.410256 0.839506
175 5AD 0.409639 0.746479
176 VMS 0.409524 0.788235
177 54H 0.409524 0.788235
178 52H 0.409524 0.77907
179 4UU 0.408696 0.92
180 ANZ 0.408696 0.8
181 ACK 0.408602 0.861111
182 QQY 0.408602 0.815789
183 N6P 0.407407 0.915493
184 TYR AMP 0.40708 0.906667
185 4UW 0.40678 0.884615
186 6V0 0.40678 0.871795
187 NAX 0.40678 0.85
188 AMZ 0.406593 0.890411
189 C2R 0.406593 0.90411
190 GJV 0.40625 0.75
191 8BR 0.40625 0.906667
192 A5D 0.405941 0.786667
193 NVA 2AD 0.405941 0.721519
194 5CA 0.40566 0.77907
195 53H 0.40566 0.77907
196 GTA 0.405172 0.8625
197 LEU LMS 0.40367 0.761364
198 V1N 0.403509 0.944444
199 3AD 0.402299 0.805556
200 ARG AMP 0.401709 0.851852
201 CO7 0.40146 0.784091
202 SFG 0.4 0.773333
203 YLC 0.4 0.8625
204 NEC 0.4 0.723684
205 7MC 0.4 0.841463
206 KAA 0.4 0.752809
207 P5A 0.4 0.744444
208 AP0 0.4 0.871795
209 A3T 0.4 0.797297
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4QPL; Ligand: V3L; Similar sites found: 4
This union binding pocket(no: 1) in the query (biounit: 4qpl.bio1) has 17 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3GNE FLC 0.01691 0.40125 7.14286
2 5FYR INS 0.01377 0.40981 7.74194
3 2QL9 CIT 0.01503 0.40669 16.4948
4 4NST ADP 0.01275 0.4009 24.6753
Pocket No.: 2; Query (leader) PDB : 4QPL; Ligand: V3L; Similar sites found: 1
This union binding pocket(no: 2) in the query (biounit: 4qpl.bio2) has 18 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4YEE 4CQ 0.01818 0.40402 8.88889
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