Receptor
PDB id Resolution Class Description Source Keywords
3GPQ 2 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF MACRO DOMAIN OF CHIKUNGUNYA VIRUS IN CO RNA CHIKUNGUNYA VIRUS MACRO DOMAIN X DOMAIN CHIKUNGUNYA ALPHAVIRUS VIRUS VIZIENZYMES INVOLVED IN REPLICATION RNA ATP-BINDING CELL MEMENDOSOME HELICASE HYDROLASE LIPOPROTEIN LYSOSOME MEMBRMETHYLTRANSFERASE MRNA CAPPING MRNA PROCESSING MULTIFUNCENZYME NUCLEOTIDE-BINDING NUCLEOTIDYLTRANSFERASE NUCLEUSPALMITATE PHOSPHOPROTEIN PROTEASE RNA REPLICATION RNA-BRNA-DIRECTED RNA POLYMERASE THIOL PROTEASE TRANSFERASE VPROTEIN/RNA VIRAL PROTEIN-RNA COMPLEX
Ref.: THE CRYSTAL STRUCTURES OF CHIKUNGUNYA AND VENEZUELA ENCEPHALITIS VIRUS NSP3 MACRO DOMAINS DEFINE A CONS ADENOSINE BINDING POCKET J.VIROL. V. 83 6534 2009
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
A A A E:1;
F:1;
Valid;
Valid;
none;
none;
submit data
540.295 n/a P(=O)...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3GPO 1.9 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF MACRO DOMAIN OF CHIKUNGUNYA VIRUS IN CO ADP-RIBOSE CHIKUNGUNYA VIRUS MACRO DOMAIN X DOMAIN CHIKUNGUNYA ALPHAVIRUS VIRUS VIZIENZYMES INVOLVED IN REPLICATION ADP-RIBOSE ATP-BINDING CMEMBRANE ENDOSOME HELICASE HYDROLASE LIPOPROTEIN LYSOSMEMBRANE METHYLTRANSFERASE MRNA CAPPING MRNA PROCESSINGMULTIFUNCTIONAL ENZYME NUCLEOTIDE-BINDING NUCLEOTIDYLTRANNUCLEUS PALMITATE PHOSPHOPROTEIN PROTEASE RNA REPLICATIBINDING RNA-DIRECTED RNA POLYMERASE THIOL PROTEASE TRANSVIRAL PROTEIN
Ref.: THE CRYSTAL STRUCTURES OF CHIKUNGUNYA AND VENEZUELA ENCEPHALITIS VIRUS NSP3 MACRO DOMAINS DEFINE A CONS ADENOSINE BINDING POCKET J.VIROL. V. 83 6534 2009
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1579 families.
1 3GPO Kd = 5 uM APR C15 H23 N5 O14 P2 c1nc(c2c(n....
2 3GPQ - A A A n/a n/a
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1312 families.
1 3GPO Kd = 5 uM APR C15 H23 N5 O14 P2 c1nc(c2c(n....
2 3GPQ - A A A n/a n/a
50% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1130 families.
1 3GPO Kd = 5 uM APR C15 H23 N5 O14 P2 c1nc(c2c(n....
2 3GPQ - A A A n/a n/a
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: A A A; Similar ligands found: 205
No: Ligand ECFP6 Tc MDL keys Tc
1 A A A 1 1
2 A A 0.646465 0.905405
3 ATP A A A 0.637255 0.944444
4 ATP A 0.637255 0.944444
5 A3P 0.611111 0.90411
6 A G 0.605263 0.871795
7 U A G G 0.6 0.871795
8 U A C C 0.589744 0.871795
9 PAP 0.589474 0.891892
10 NA7 0.557692 0.945946
11 PPS 0.555556 0.795181
12 G A A A 0.550847 0.860759
13 3AM 0.544444 0.864865
14 A C A C 0.53719 0.860759
15 APC G U 0.53719 0.848101
16 A U 0.534483 0.883117
17 U A A U 0.519685 0.871795
18 ADP MG 0.515464 0.957747
19 GAP 0.514852 0.906667
20 PO4 PO4 A A A A PO4 0.5 0.916667
21 ATP MG 0.49505 0.957747
22 ADP PO3 0.49505 0.957747
23 ABM 0.489583 0.88
24 45A 0.489583 0.88
25 A 0.489362 0.90411
26 AMP 0.489362 0.90411
27 LQJ 0.486726 0.88
28 VO4 ADP 0.485714 0.918919
29 ADP VO4 0.485714 0.918919
30 A G U 0.485294 0.829268
31 A U C C 0.477612 0.860759
32 U A 0.47619 0.871795
33 ADP ALF 0.47619 0.883117
34 ALF ADP 0.47619 0.883117
35 ADP 0.474747 0.905405
36 A2D 0.474227 0.905405
37 7D5 0.473118 0.842105
38 ADP BMA 0.472727 0.906667
39 2A5 0.470588 0.881579
40 AN2 0.47 0.893333
41 SRA 0.46875 0.857143
42 A G U U 0.468085 0.829268
43 AGS 0.466019 0.858974
44 SAP 0.466019 0.858974
45 APC MG 0.466019 0.958333
46 AU1 0.465347 0.881579
47 A12 0.464646 0.92
48 A2P 0.464646 0.890411
49 BA3 0.464646 0.905405
50 AP2 0.464646 0.92
51 DAL AMP 0.462963 0.918919
52 8LQ 0.462963 0.894737
53 COA FLC 0.461538 0.845238
54 B4P 0.46 0.905405
55 AP5 0.46 0.905405
56 APC 0.456311 0.92
57 APR 0.456311 0.905405
58 AR6 0.456311 0.905405
59 9BG 0.456 0.814815
60 AT4 0.455446 0.87013
61 ADN 0.454545 0.808219
62 7D3 0.454545 0.844156
63 XYA 0.454545 0.808219
64 RAB 0.454545 0.808219
65 PAX 0.454545 0.841463
66 2AM 0.452632 0.853333
67 0WD 0.452381 0.8375
68 ATR 0.451923 0.878378
69 RBY 0.451923 0.92
70 ADV 0.451923 0.92
71 3OD 0.451327 0.881579
72 ADX 0.45098 0.817073
73 CA0 0.45098 0.881579
74 M33 0.45098 0.893333
75 MYR AMP 0.447368 0.875
76 APU 0.447154 0.835443
77 HEJ 0.446602 0.905405
78 ATP 0.446602 0.905405
79 50T 0.446602 0.868421
80 KG4 0.446602 0.881579
81 ACP 0.446602 0.906667
82 PUA 0.446154 0.85
83 25A 0.445455 0.905405
84 9ZD 0.445455 0.848101
85 9ZA 0.445455 0.848101
86 AMP DBH 0.444444 0.881579
87 ANP 0.443396 0.881579
88 CC5 0.443182 0.830986
89 AQP 0.442308 0.905405
90 PRX 0.442308 0.881579
91 5FA 0.442308 0.905405
92 SON 0.441176 0.92
93 OVE 0.438776 0.820513
94 AD9 0.438095 0.881579
95 LPA AMP 0.438017 0.875
96 DLL 0.4375 0.893333
97 A22 0.436364 0.893333
98 OAD 0.433628 0.881579
99 TYR AMP 0.432203 0.907895
100 5AS 0.431373 0.770115
101 8LH 0.431193 0.87013
102 ACQ 0.429907 0.906667
103 T99 0.429907 0.87013
104 TAT 0.429907 0.87013
105 AHZ 0.429752 0.829268
106 5N5 0.428571 0.783784
107 A1R 0.428571 0.921053
108 ADQ 0.428571 0.881579
109 PAJ 0.428571 0.82716
110 LMS 0.428571 0.795181
111 HMG 0.427586 0.825581
112 ETB 0.427481 0.781609
113 DCA 0.427481 0.813953
114 A2R 0.427273 0.893333
115 HQG 0.427273 0.893333
116 8LE 0.425926 0.858974
117 5AL 0.425926 0.893333
118 AR6 AR6 0.425 0.931507
119 ARG AMP 0.425 0.841463
120 5CD 0.423913 0.794521
121 A4D 0.423913 0.783784
122 MAP 0.423423 0.858974
123 7D4 0.423077 0.844156
124 25L 0.422414 0.893333
125 ATF 0.422018 0.87013
126 PLM COA 0.421769 0.806818
127 COA PLM 0.421769 0.806818
128 0T1 0.421053 0.813953
129 9X8 0.421053 0.858974
130 COA 0.421053 0.813953
131 AOC 0.42 0.810811
132 D5M 0.42 0.891892
133 A3G 0.42 0.789474
134 DA 0.42 0.891892
135 5SV 0.419643 0.860759
136 OOB 0.419643 0.893333
137 AVV 0.419643 0.909091
138 DAT 0.419048 0.893333
139 NAD 0.418605 0.918919
140 AMP NAD 0.418605 0.918919
141 SRP 0.418182 0.894737
142 6YZ 0.418182 0.906667
143 WAQ 0.417391 0.921053
144 MTA 0.416667 0.763158
145 V3L 0.416667 0.905405
146 FAM 0.416058 0.795455
147 AMO 0.415929 0.894737
148 4AD 0.415929 0.907895
149 A3R 0.415929 0.921053
150 B5Y 0.415254 0.858974
151 NB8 0.413793 0.860759
152 1ZZ 0.413793 0.851852
153 FYA 0.413793 0.918919
154 00A 0.412281 0.848101
155 AHX 0.412281 0.860759
156 A3D 0.412214 0.906667
157 COS 0.411765 0.795455
158 CAO 0.411765 0.786517
159 30N 0.411765 0.744681
160 AMX 0.411765 0.823529
161 DND 0.41129 0.894737
162 NXX 0.41129 0.894737
163 7D7 0.411111 0.756757
164 EP4 0.410526 0.74359
165 6RE 0.41 0.772152
166 N01 0.409091 0.918919
167 AV2 0.409091 0.831169
168 SCO 0.408759 0.813953
169 CMX 0.408759 0.813953
170 3UK 0.408696 0.881579
171 3DH 0.408163 0.763158
172 CCQ 0.408163 0.78022
173 AF3 ADP 3PG 0.408 0.873418
174 4TA 0.407692 0.8875
175 NMN AMP PO4 0.407692 0.883117
176 MCD 0.407143 0.795455
177 OZV 0.40708 0.905405
178 8QN 0.40708 0.893333
179 LAQ 0.406504 0.851852
180 M2T 0.40625 0.746835
181 DTA 0.40625 0.8
182 FCX 0.405797 0.786517
183 ACO 0.405797 0.786517
184 H1Q 0.40566 0.891892
185 J4G 0.405172 0.883117
186 B5V 0.405172 0.87013
187 PR8 0.405172 0.886076
188 NMX 0.404255 0.771739
189 FA5 0.403361 0.894737
190 HAX 0.402878 0.795455
191 MC4 0.402778 0.771739
192 AS 0.401961 0.846154
193 J7C 0.401961 0.759494
194 ME8 0.401709 0.829268
195 TXA 0.401709 0.87013
196 7MD 0.401639 0.851852
197 4UU 0.401639 0.858974
198 CAJ 0.401408 0.795455
199 5AD 0.4 0.736111
200 COF 0.4 0.777778
201 FYN 0.4 0.813953
202 3KK 0.4 0.795455
203 4UW 0.4 0.82716
204 KFV 0.4 0.747368
205 A3S 0.4 0.8
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3GPO; Ligand: APR; Similar sites found with APoc: 8
This union binding pocket(no: 1) in the query (biounit: 3gpo.bio3) has 25 residues
No: Leader PDB Ligand Sequence Similarity
1 3EWP APR 28.5714
2 3EWP APR 28.5714
3 3EWP APR 28.5714
4 5CB3 APR 33.3333
5 2FAV APR 36.9048
6 3EWR APR 36.9048
7 4IQY AR6 41.6667
8 4IQY AR6 41.6667
Pocket No.: 2; Query (leader) PDB : 3GPO; Ligand: APR; Similar sites found with APoc: 8
This union binding pocket(no: 2) in the query (biounit: 3gpo.bio2) has 25 residues
No: Leader PDB Ligand Sequence Similarity
1 3EWP APR 28.5714
2 3EWP APR 28.5714
3 3EWP APR 28.5714
4 5CB3 APR 33.3333
5 2FAV APR 36.9048
6 3EWR APR 36.9048
7 4IQY AR6 41.6667
8 4IQY AR6 41.6667
Pocket No.: 3; Query (leader) PDB : 3GPO; Ligand: APR; Similar sites found with APoc: 6
This union binding pocket(no: 3) in the query (biounit: 3gpo.bio4) has 26 residues
No: Leader PDB Ligand Sequence Similarity
1 3EWP APR 28.5714
2 3EWP APR 28.5714
3 5CB3 APR 33.3333
4 2FAV APR 36.9048
5 3EWR APR 36.9048
6 4IQY AR6 41.6667
Pocket No.: 4; Query (leader) PDB : 3GPO; Ligand: APR; Similar sites found with APoc: 6
This union binding pocket(no: 4) in the query (biounit: 3gpo.bio1) has 26 residues
No: Leader PDB Ligand Sequence Similarity
1 3EWP APR 28.5714
2 3EWP APR 28.5714
3 5CB3 APR 33.3333
4 2FAV APR 36.9048
5 3EWR APR 36.9048
6 4IQY AR6 41.6667
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