Receptor
PDB id Resolution Class Description Source Keywords
6EA9 2.1 Å NON-ENZYME: OTHER STRUCTURE OF VACV POXIN IN POST-REACTIVE STATE WITH GP[2'-5' VACCINIA VIRUS WR VACCINA VIRUS NUCLEASE CGAS CGAMP POXVIRUS INNATE IMMUNHYDROLASE
Ref.: VIRAL AND METAZOAN POXINS ARE CGAMP-SPECIFIC NUCLEA RESTRICT CGAS-STING SIGNALLING. NATURE V. 566 259 2019
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
9BG E:301;
D:301;
C:301;
B:301;
A:301;
Valid;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
none;
submit data
692.427 C20 H26 N10 O14 P2 c1nc(...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
6EA9 2.1 Å NON-ENZYME: OTHER STRUCTURE OF VACV POXIN IN POST-REACTIVE STATE WITH GP[2'-5' VACCINIA VIRUS WR VACCINA VIRUS NUCLEASE CGAS CGAMP POXVIRUS INNATE IMMUNHYDROLASE
Ref.: VIRAL AND METAZOAN POXINS ARE CGAMP-SPECIFIC NUCLEA RESTRICT CGAS-STING SIGNALLING. NATURE V. 566 259 2019
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1579 families.
1 6EA9 - 9BG C20 H26 N10 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 1312 families.
1 6EA9 - 9BG C20 H26 N10 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 1130 families.
1 6EA9 - 9BG C20 H26 N10 O14 P2 c1nc(c2c(n....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 9BG; Similar ligands found: 175
No: Ligand ECFP6 Tc MDL keys Tc
1 9BG 1 1
2 PAP 0.598131 0.907895
3 A3P 0.586538 0.894737
4 PPS 0.581818 0.811765
5 C1Z 0.559322 0.960526
6 APU 0.546875 0.898734
7 3AM 0.528846 0.881579
8 25A 0.516949 0.896104
9 2AM 0.504762 0.894737
10 LQJ 0.504 0.896104
11 25L 0.491935 0.909091
12 PUA 0.485714 0.865854
13 0WD 0.481752 0.876543
14 OVE 0.477064 0.860759
15 ATR 0.474138 0.894737
16 A2P 0.473214 0.881579
17 A22 0.471074 0.909091
18 G A A A 0.460432 0.948718
19 UPA 0.459259 0.8875
20 DCA 0.457746 0.788889
21 ETB 0.457746 0.797753
22 NA7 0.456 0.8625
23 A A A 0.456 0.814815
24 1SY 0.452555 0.947368
25 COA 0.451389 0.788889
26 0T1 0.451389 0.788889
27 A2R 0.45082 0.884615
28 A G 0.45 0.935897
29 U A G G 0.446809 0.935897
30 G2Q 0.444444 0.9125
31 AMX 0.442177 0.797753
32 30N 0.442177 0.72449
33 CAO 0.442177 0.763441
34 COS 0.442177 0.771739
35 APC G U 0.440559 0.911392
36 3KK 0.44 0.771739
37 SCO 0.439189 0.788889
38 CMX 0.439189 0.788889
39 GPG 0.4375 0.987013
40 COK 0.437086 0.771739
41 OXK 0.437086 0.771739
42 ACO 0.436242 0.763441
43 FCX 0.436242 0.763441
44 FAM 0.436242 0.771739
45 G3D 0.435484 0.960526
46 HAX 0.433333 0.771739
47 PAX 0.432432 0.813953
48 2MC 0.431373 0.739583
49 ADP 0.431034 0.896104
50 A C A C 0.430556 0.876543
51 FYN 0.430464 0.788889
52 A2D 0.429825 0.896104
53 A A 0.429688 0.871795
54 BCO 0.428571 0.771739
55 A 0.428571 0.87013
56 G3A 0.428571 0.974026
57 AMP 0.428571 0.87013
58 YZS 0.427632 0.70297
59 MCD 0.427632 0.771739
60 CA6 0.427632 0.70297
61 KGP 0.427632 0.70297
62 SOP 0.427632 0.771739
63 AN2 0.42735 0.884615
64 AT4 0.42735 0.8625
65 YE1 0.425806 0.8
66 G5P 0.425373 0.974026
67 SAP 0.425 0.851852
68 AGS 0.425 0.851852
69 CO6 0.424837 0.771739
70 NMX 0.424837 0.75
71 1VU 0.424837 0.763441
72 CMC 0.424837 0.771739
73 A U 0.42446 0.851852
74 CA0 0.423729 0.873418
75 6CG 0.423729 0.875
76 A G U 0.423077 0.91358
77 BA3 0.422414 0.896104
78 CAJ 0.422078 0.771739
79 SCD 0.422078 0.788889
80 U A C C 0.42069 0.864198
81 COW 0.420382 0.802198
82 IRC 0.420382 0.78022
83 ATP 0.420168 0.896104
84 HEJ 0.420168 0.896104
85 3HC 0.419355 0.78022
86 MLC 0.419355 0.771739
87 A1S 0.419355 0.771739
88 IVC 0.419355 0.78022
89 KGJ 0.419355 0.760417
90 1HE 0.419355 0.755319
91 B4P 0.418803 0.896104
92 AP5 0.418803 0.896104
93 N9V 0.41875 0.763441
94 8Z2 0.418182 0.747368
95 ANP 0.418033 0.873418
96 ACQ 0.418033 0.873418
97 BCA 0.417722 0.782609
98 ADQ 0.417323 0.897436
99 COO 0.416667 0.771739
100 SO5 0.416667 0.696078
101 MCA 0.416667 0.763441
102 AQP 0.416667 0.896104
103 LCV 0.416667 0.696078
104 5FA 0.416667 0.896104
105 CAA 0.416667 0.78022
106 2A5 0.416667 0.873418
107 ATP A A A 0.416667 0.858974
108 ATP A 0.416667 0.858974
109 5F9 0.416149 0.755319
110 MYA 0.416149 0.755319
111 MFK 0.416149 0.755319
112 UCC 0.416149 0.755319
113 ST9 0.416149 0.755319
114 DCC 0.416149 0.755319
115 HQG 0.416 0.884615
116 A U C C 0.415584 0.876543
117 7D5 0.414414 0.835443
118 YXR 0.414013 0.70297
119 YXS 0.414013 0.70297
120 SCA 0.414013 0.771739
121 2CP 0.414013 0.763441
122 MC4 0.414013 0.731959
123 7D3 0.413793 0.860759
124 0ET 0.41358 0.755319
125 AD9 0.413223 0.873418
126 M33 0.411765 0.860759
127 ADX 0.411765 0.790698
128 COF 0.411392 0.755319
129 3CP 0.411392 0.771739
130 CA8 0.411392 0.72
131 HGG 0.411392 0.771739
132 2KQ 0.411392 0.755319
133 KGA 0.411392 0.752577
134 BYC 0.411392 0.791209
135 KFV 0.411392 0.744898
136 1GZ 0.411392 0.763441
137 ATF 0.41129 0.8625
138 U A A U 0.410596 0.864198
139 1CZ 0.409938 0.763441
140 A G U U 0.409938 0.91358
141 CO8 0.409938 0.755319
142 5SV 0.409449 0.767442
143 FAQ 0.408805 0.791209
144 4CA 0.408805 0.782609
145 NHM 0.408537 0.755319
146 UOQ 0.408537 0.755319
147 NHW 0.408537 0.755319
148 50T 0.408333 0.860759
149 KG4 0.408333 0.873418
150 ACP 0.408333 0.873418
151 6YZ 0.408 0.873418
152 0FQ 0.407407 0.791209
153 4CO 0.407407 0.782609
154 GRA 0.40625 0.771739
155 HXC 0.40625 0.755319
156 MRS 0.406061 0.755319
157 MRR 0.406061 0.755319
158 45A 0.405172 0.825
159 ABM 0.405172 0.825
160 APR 0.404959 0.871795
161 PRX 0.404959 0.804878
162 AR6 0.404959 0.871795
163 01A 0.404908 0.757895
164 TGC 0.403727 0.763441
165 GTA 0.40146 0.9375
166 CIC 0.401235 0.771739
167 CCQ 0.401235 0.739583
168 2NE 0.401235 0.793478
169 S0N 0.401235 0.811111
170 SRA 0.4 0.82716
171 7D4 0.4 0.860759
172 9X8 0.4 0.829268
173 OAD 0.4 0.873418
174 AU1 0.4 0.873418
175 HDC 0.4 0.755319
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 6EA9; Ligand: 9BG; 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: 6ea9.bio1) has 24 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 6EA9; Ligand: 9BG; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 6ea9.bio1) has 25 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 6EA9; Ligand: 9BG; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 6ea9.bio2) has 26 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 6EA9; Ligand: 9BG; Similar sites found with APoc: 1
This union binding pocket(no: 4) in the query (biounit: 6ea9.bio2) has 25 residues
No: Leader PDB Ligand Sequence Similarity
1 2GWH PCI 3.18182
Pocket No.: 5; Query (leader) PDB : 6EA9; Ligand: 9BG; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 5) in the query (biounit: 6ea9.bio3) has 26 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 6; Query (leader) PDB : 6EA9; Ligand: 9BG; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 6) in the query (biounit: 6ea9.bio3) has 26 residues
No: Leader PDB Ligand Sequence Similarity
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