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+](...
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 1256 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 1068 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 922 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: 184
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 A3P 0.611111 0.90411
5 U A G G 0.6 0.871795
6 U A C C 0.589744 0.871795
7 PAP 0.589474 0.891892
8 AMP MG 0.56044 0.905405
9 NA7 0.557692 0.945946
10 PPS 0.555556 0.795181
11 G A A A 0.550847 0.860759
12 3AM 0.544444 0.864865
13 APC G U 0.53719 0.848101
14 A U 0.534483 0.883117
15 ADP BEF 0.520408 0.894737
16 BEF ADP 0.520408 0.894737
17 U A A U 0.519685 0.871795
18 GAP 0.514852 0.906667
19 ADP MG 0.510204 0.918919
20 ANP MG 0.5 0.883117
21 PO4 PO4 A A A A PO4 0.5 0.916667
22 ADP PO3 0.49505 0.957747
23 ATP MG 0.490196 0.918919
24 ABM 0.489583 0.88
25 A 0.489362 0.90411
26 AMP 0.489362 0.90411
27 VO4 ADP 0.485714 0.918919
28 ADP VO4 0.485714 0.918919
29 A G U 0.485294 0.829268
30 A U C C 0.477612 0.860759
31 ALF ADP 0.47619 0.883117
32 ADP ALF 0.47619 0.883117
33 ADP 0.474747 0.905405
34 A2D 0.474227 0.905405
35 7D5 0.473118 0.842105
36 ADP BMA 0.472727 0.906667
37 U G A 0.471014 0.829268
38 2A5 0.470588 0.881579
39 AN2 0.47 0.893333
40 SRA 0.46875 0.857143
41 SAP 0.466019 0.858974
42 AGS 0.466019 0.858974
43 AU1 0.465347 0.881579
44 AP2 0.464646 0.92
45 A12 0.464646 0.92
46 BA3 0.464646 0.905405
47 A2P 0.464646 0.890411
48 DAL AMP 0.462963 0.918919
49 B4P 0.46 0.905405
50 AP5 0.46 0.905405
51 APR 0.456311 0.905405
52 AR6 0.456311 0.905405
53 APC 0.456311 0.92
54 7D3 0.454545 0.844156
55 PAX 0.454545 0.841463
56 RAB 0.454545 0.808219
57 ADN 0.454545 0.808219
58 XYA 0.454545 0.808219
59 2AM 0.452632 0.853333
60 0WD 0.452381 0.8375
61 ATR 0.451923 0.878378
62 RBY 0.451923 0.92
63 ADV 0.451923 0.92
64 3OD 0.451327 0.881579
65 CA0 0.45098 0.881579
66 ADX 0.45098 0.817073
67 M33 0.45098 0.893333
68 MYR AMP 0.447368 0.875
69 G G 0.447368 0.871795
70 APU 0.447154 0.835443
71 50T 0.446602 0.868421
72 ACP 0.446602 0.906667
73 ATP 0.446602 0.905405
74 PUA 0.446154 0.85
75 25A 0.445455 0.905405
76 AMP DBH 0.444444 0.881579
77 ANP 0.443396 0.881579
78 CC5 0.443182 0.830986
79 AQP 0.442308 0.905405
80 PRX 0.442308 0.881579
81 5FA 0.442308 0.905405
82 SON 0.441176 0.92
83 OVE 0.438776 0.820513
84 AD9 0.438095 0.881579
85 LPA AMP 0.438017 0.875
86 DLL 0.4375 0.893333
87 A22 0.436364 0.893333
88 TYR AMP 0.435897 0.894737
89 OAD 0.433628 0.881579
90 5AS 0.431373 0.770115
91 TAT 0.429907 0.87013
92 ACQ 0.429907 0.906667
93 AHZ 0.429752 0.829268
94 A1R 0.428571 0.921053
95 PAJ 0.428571 0.82716
96 5N5 0.428571 0.783784
97 ADQ 0.428571 0.881579
98 HMG 0.427586 0.825581
99 DCA 0.427481 0.813953
100 ETB 0.427481 0.781609
101 A2R 0.427273 0.893333
102 5AL 0.425926 0.893333
103 AR6 AR6 0.425 0.931507
104 A4D 0.423913 0.783784
105 5CD 0.423913 0.794521
106 MAP 0.423423 0.858974
107 7D4 0.423077 0.844156
108 25L 0.422414 0.893333
109 ATF 0.422018 0.87013
110 NAD IBO 0.421875 0.883117
111 COA MYR 0.421769 0.806818
112 COA PLM 0.421769 0.806818
113 PLM COA 0.421769 0.806818
114 0T1 0.421053 0.813953
115 COA 0.421053 0.813953
116 DA 0.42 0.891892
117 AOC 0.42 0.810811
118 D5M 0.42 0.891892
119 A3G 0.42 0.789474
120 OOB 0.419643 0.893333
121 AVV 0.419643 0.909091
122 5SV 0.419643 0.860759
123 DAT 0.419048 0.893333
124 NAD 0.418605 0.918919
125 SRP 0.418182 0.894737
126 ARG AMP 0.418033 0.841463
127 WAQ 0.417391 0.921053
128 V3L 0.416667 0.905405
129 MTA 0.416667 0.763158
130 FAM 0.416058 0.795455
131 4AD 0.415929 0.907895
132 AMO 0.415929 0.894737
133 1ZZ 0.413793 0.851852
134 NB8 0.413793 0.860759
135 FYA 0.413793 0.918919
136 AHX 0.412281 0.860759
137 00A 0.412281 0.848101
138 A3D 0.412214 0.906667
139 COS 0.411765 0.795455
140 CAO 0.411765 0.786517
141 30N 0.411765 0.744681
142 AMX 0.411765 0.823529
143 DND 0.41129 0.894737
144 NXX 0.41129 0.894737
145 7D7 0.411111 0.756757
146 EP4 0.410526 0.74359
147 6RE 0.41 0.772152
148 N01 0.409091 0.918919
149 AV2 0.409091 0.831169
150 SCO 0.408759 0.813953
151 CMX 0.408759 0.813953
152 3UK 0.408696 0.881579
153 CCQ 0.408163 0.78022
154 3DH 0.408163 0.763158
155 ALF ADP 3PG 0.408 0.873418
156 LA8 ALF 3PG 0.408 0.873418
157 AF3 ADP 3PG 0.408 0.873418
158 NMN AMP PO4 0.407692 0.883117
159 4TA 0.407692 0.8875
160 MCD 0.407143 0.795455
161 8QN 0.40708 0.893333
162 LAQ 0.406504 0.851852
163 M2T 0.40625 0.746835
164 DTA 0.40625 0.8
165 FCX 0.405797 0.786517
166 ACO 0.405797 0.786517
167 PR8 0.405172 0.886076
168 NMX 0.404255 0.771739
169 FA5 0.403361 0.894737
170 HAX 0.402878 0.795455
171 MC4 0.402778 0.771739
172 AS 0.401961 0.846154
173 J7C 0.401961 0.759494
174 TXA 0.401709 0.87013
175 ME8 0.401709 0.829268
176 7MD 0.401639 0.851852
177 4UU 0.401639 0.858974
178 CAJ 0.401408 0.795455
179 A3S 0.4 0.8
180 3KK 0.4 0.795455
181 FYN 0.4 0.813953
182 4UW 0.4 0.82716
183 5AD 0.4 0.736111
184 COF 0.4 0.777778
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3GPO; Ligand: APR; Similar sites found: 27
This union binding pocket(no: 1) in the query (biounit: 3gpo.bio3) has 25 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2YJP CYS 0.02014 0.41366 1.78571
2 1D1Q 4NP 0.01616 0.41619 1.86335
3 4J5R A1R 0.000003215 0.53022 2.05479
4 3SIG AR6 0.0000004451 0.55153 2.38095
5 3KL3 GCU 0.005105 0.45378 2.97619
6 5LOL GSH 0.02327 0.40617 2.97619
7 4U60 SIA 0.01993 0.41782 3.57143
8 1D4O NAP 0.006458 0.40081 3.57143
9 2E5V FAD 0.009864 0.41094 4.16667
10 5EW0 3C7 0.0253 0.4067 4.16667
11 2CYB TYR 0.0144 0.42125 4.95356
12 1NM5 NAP 0.01253 0.41207 5.35714
13 2OOR TXP 0.005858 0.40399 5.35714
14 5E5U MLI 0.02702 0.40491 5.95238
15 4L2H AR6 AR6 0.00002265 0.51096 10.119
16 3R75 PYR 0.02717 0.40345 12.5
17 1HE1 AF3 0.02289 0.40897 12.5926
18 2J5V PCA 0.03591 0.40875 16.6667
19 2PZI AXX 0.01115 0.41233 17.2619
20 1J78 OLA 0.03223 0.41739 20.2381
21 3EWP APR 0.0000000003046 0.7027 28.5714
22 4D86 ADP 0.00004527 0.47018 32.1429
23 5CB3 APR 0.00000000007719 0.71753 33.3333
24 2FAV APR 0.000000000003293 0.78029 36.9048
25 3EWR APR 0.00000000004113 0.73204 36.9048
26 2BFR ADP 0.00000000047 0.68572 36.9048
27 4IQY AR6 0.00000000009392 0.71407 41.6667
Pocket No.: 2; Query (leader) PDB : 3GPO; Ligand: APR; Similar sites found: 4
This union binding pocket(no: 2) in the query (biounit: 3gpo.bio2) has 25 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1GXU 2HP 0.01201 0.41271 None
2 4JBL MET 0.02686 0.40534 4.42478
3 5FJJ MAN 0.02652 0.40238 8.33333
4 1S14 NOV 0.02801 0.40438 9.52381
Pocket No.: 3; Query (leader) PDB : 3GPO; Ligand: APR; Similar sites found: 7
This union binding pocket(no: 3) in the query (biounit: 3gpo.bio4) has 26 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 5N53 8NB 0.03821 0.40015 None
2 5XVK 8GC 0.02602 0.40995 3.57143
3 1MO9 KPC 0.03968 0.4015 4.16667
4 1PNO NAP 0.007158 0.40028 5.35714
5 1RL4 BRR 0.0214 0.41196 5.95238
6 3G6N MET ALA SER 0.03569 0.40025 5.95238
7 1U4J MAN 0.003032 0.45921 11.0169
Pocket No.: 4; Query (leader) PDB : 3GPO; Ligand: APR; Similar sites found: 2
This union binding pocket(no: 4) in the query (biounit: 3gpo.bio1) has 26 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 5AN1 GSH 0.03288 0.40519 2.97619
2 5J60 FAD 0.01231 0.40139 7.14286
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