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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 1443 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 1205 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 1039 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: 188
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 A G 0.605263 0.871795
6 U A G G 0.6 0.871795
7 U A C C 0.589744 0.871795
8 PAP 0.589474 0.891892
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 A C A C 0.53719 0.860759
14 APC G U 0.53719 0.848101
15 A U 0.534483 0.883117
16 U A A U 0.519685 0.871795
17 GAP 0.514852 0.906667
18 PO4 PO4 A A A A PO4 0.5 0.916667
19 ADP PO3 0.49505 0.957747
20 ABM 0.489583 0.88
21 A 0.489362 0.90411
22 AMP 0.489362 0.90411
23 VO4 ADP 0.485714 0.918919
24 ADP VO4 0.485714 0.918919
25 A G U 0.485294 0.829268
26 A U C C 0.477612 0.860759
27 U A 0.47619 0.871795
28 ADP ALF 0.47619 0.883117
29 ALF ADP 0.47619 0.883117
30 ADP 0.474747 0.905405
31 A2D 0.474227 0.905405
32 7D5 0.473118 0.842105
33 ADP BMA 0.472727 0.906667
34 2A5 0.470588 0.881579
35 AN2 0.47 0.893333
36 SRA 0.46875 0.857143
37 A G U U 0.468085 0.829268
38 AGS 0.466019 0.858974
39 SAP 0.466019 0.858974
40 AU1 0.465347 0.881579
41 BA3 0.464646 0.905405
42 A2P 0.464646 0.890411
43 AP2 0.464646 0.92
44 A12 0.464646 0.92
45 DAL AMP 0.462963 0.918919
46 B4P 0.46 0.905405
47 AP5 0.46 0.905405
48 APR 0.456311 0.905405
49 APC 0.456311 0.92
50 AR6 0.456311 0.905405
51 AT4 0.455446 0.87013
52 XYA 0.454545 0.808219
53 ADN 0.454545 0.808219
54 RAB 0.454545 0.808219
55 7D3 0.454545 0.844156
56 PAX 0.454545 0.841463
57 2AM 0.452632 0.853333
58 0WD 0.452381 0.8375
59 ATR 0.451923 0.878378
60 RBY 0.451923 0.92
61 ADV 0.451923 0.92
62 3OD 0.451327 0.881579
63 CA0 0.45098 0.881579
64 M33 0.45098 0.893333
65 ADX 0.45098 0.817073
66 MYR AMP 0.447368 0.875
67 APU 0.447154 0.835443
68 ACP 0.446602 0.906667
69 HEJ 0.446602 0.905405
70 50T 0.446602 0.868421
71 ATP 0.446602 0.905405
72 PUA 0.446154 0.85
73 9ZD 0.445455 0.848101
74 25A 0.445455 0.905405
75 9ZA 0.445455 0.848101
76 AMP DBH 0.444444 0.881579
77 ANP 0.443396 0.881579
78 CC5 0.443182 0.830986
79 PRX 0.442308 0.881579
80 5FA 0.442308 0.905405
81 AQP 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 OAD 0.433628 0.881579
89 TYR AMP 0.432203 0.907895
90 5AS 0.431373 0.770115
91 ACQ 0.429907 0.906667
92 TAT 0.429907 0.87013
93 T99 0.429907 0.87013
94 AHZ 0.429752 0.829268
95 A1R 0.428571 0.921053
96 PAJ 0.428571 0.82716
97 LMS 0.428571 0.795181
98 ADQ 0.428571 0.881579
99 5N5 0.428571 0.783784
100 HMG 0.427586 0.825581
101 ETB 0.427481 0.781609
102 DCA 0.427481 0.813953
103 A2R 0.427273 0.893333
104 5AL 0.425926 0.893333
105 AR6 AR6 0.425 0.931507
106 ARG AMP 0.425 0.841463
107 5CD 0.423913 0.794521
108 A4D 0.423913 0.783784
109 MAP 0.423423 0.858974
110 7D4 0.423077 0.844156
111 25L 0.422414 0.893333
112 ATF 0.422018 0.87013
113 PLM COA 0.421769 0.806818
114 COA PLM 0.421769 0.806818
115 9X8 0.421053 0.858974
116 COA 0.421053 0.813953
117 0T1 0.421053 0.813953
118 A3G 0.42 0.789474
119 AOC 0.42 0.810811
120 DA 0.42 0.891892
121 D5M 0.42 0.891892
122 5SV 0.419643 0.860759
123 AVV 0.419643 0.909091
124 OOB 0.419643 0.893333
125 DAT 0.419048 0.893333
126 AMP NAD 0.418605 0.918919
127 NAD 0.418605 0.918919
128 6YZ 0.418182 0.906667
129 SRP 0.418182 0.894737
130 WAQ 0.417391 0.921053
131 MTA 0.416667 0.763158
132 V3L 0.416667 0.905405
133 FAM 0.416058 0.795455
134 AMO 0.415929 0.894737
135 A3R 0.415929 0.921053
136 4AD 0.415929 0.907895
137 B5Y 0.415254 0.858974
138 FYA 0.413793 0.918919
139 NB8 0.413793 0.860759
140 1ZZ 0.413793 0.851852
141 00A 0.412281 0.848101
142 AHX 0.412281 0.860759
143 A3D 0.412214 0.906667
144 AMX 0.411765 0.823529
145 CAO 0.411765 0.786517
146 30N 0.411765 0.744681
147 COS 0.411765 0.795455
148 NXX 0.41129 0.894737
149 DND 0.41129 0.894737
150 7D7 0.411111 0.756757
151 EP4 0.410526 0.74359
152 6RE 0.41 0.772152
153 N01 0.409091 0.918919
154 AV2 0.409091 0.831169
155 CMX 0.408759 0.813953
156 SCO 0.408759 0.813953
157 3UK 0.408696 0.881579
158 CCQ 0.408163 0.78022
159 3DH 0.408163 0.763158
160 AF3 ADP 3PG 0.408 0.873418
161 4TA 0.407692 0.8875
162 NMN AMP PO4 0.407692 0.883117
163 MCD 0.407143 0.795455
164 8QN 0.40708 0.893333
165 LAQ 0.406504 0.851852
166 DTA 0.40625 0.8
167 M2T 0.40625 0.746835
168 FCX 0.405797 0.786517
169 ACO 0.405797 0.786517
170 PR8 0.405172 0.886076
171 B5V 0.405172 0.87013
172 NMX 0.404255 0.771739
173 FA5 0.403361 0.894737
174 HAX 0.402878 0.795455
175 MC4 0.402778 0.771739
176 J7C 0.401961 0.759494
177 AS 0.401961 0.846154
178 TXA 0.401709 0.87013
179 ME8 0.401709 0.829268
180 7MD 0.401639 0.851852
181 4UU 0.401639 0.858974
182 CAJ 0.401408 0.795455
183 FYN 0.4 0.813953
184 A3S 0.4 0.8
185 4UW 0.4 0.82716
186 3KK 0.4 0.795455
187 5AD 0.4 0.736111
188 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 with APoc: 78
This union binding pocket(no: 1) in the query (biounit: 3gpo.bio3) has 25 residues
No: Leader PDB Ligand Sequence Similarity
1 1UYY BGC BGC None
2 5CLO NS8 None
3 6B8O PSF None
4 5ZI9 FLC 1.78571
5 2YJP CYS 1.78571
6 6B5K TYD 1.78571
7 2UZH IPE 1.81818
8 1D1Q 4NP 1.86335
9 4J5R A1R 2.05479
10 4KFU ACP 2.35849
11 3SIG AR6 2.38095
12 2JK0 ASP 2.38095
13 3KL3 GCU 2.97619
14 5H4S RAM 2.97619
15 6MVU K4V 2.97619
16 5LOL GSH 2.97619
17 1VL1 CIT 3.01724
18 3FIU POP 3.57143
19 4U60 SIA 3.57143
20 1OSS BEN 3.57143
21 2DRC MTX 3.77358
22 1ZEI CRS 3.77358
23 3EYK EYK 4.16667
24 2E5V FAD 4.16667
25 5EW0 3C7 4.16667
26 2VAR AMP 4.16667
27 1NFU RRP 4.16667
28 1M26 GAL A2G 4.51128
29 2NU8 COA 4.7619
30 2CYB TYR 4.95356
31 1ON3 DXX 5.35714
32 1NM5 NAP 5.35714
33 2OOR TXP 5.35714
34 1NM5 NAD 5.35714
35 5NM7 GLY 5.95238
36 6F5W KG1 5.95238
37 5E5U MLI 5.95238
38 5KJW 53C 5.95238
39 1JXN MFU 5.95238
40 2AJH MET 6.54762
41 1H70 CIR 6.54762
42 2VN9 GVD 6.54762
43 5J60 FAD 7.14286
44 1OGD RIP 7.63359
45 1W55 GPP 7.7381
46 3LL5 IP8 7.7381
47 2KIN ADP 7.7381
48 2AWN ADP 7.7381
49 2XIQ 5AD 7.7381
50 4BGB ADP 7.7381
51 3AB4 THR 8.92857
52 3K5I AIR 8.92857
53 1DJL NAP 8.92857
54 2WDA L42 9.52381
55 4L2H AR6 AR6 10.119
56 1JT2 FER 10.119
57 4M52 M52 10.7143
58 1BZL GCG 12.5
59 3R75 PYR 12.5
60 1V2G OCA 12.5
61 1HE1 AF3 12.5926
62 2AE2 PTO 12.6923
63 2AE2 NAP 12.6923
64 1XXA ARG 12.8205
65 1B4P GPS 13.0952
66 2WDQ CBE 13.6905
67 6HH6 A3R 14.2857
68 2J5V PCA 16.6667
69 2PZI AXX 17.2619
70 1J78 OLA 20.2381
71 1AJ8 COA 25
72 3EWP APR 28.5714
73 4D86 ADP 32.1429
74 5CB3 APR 33.3333
75 2FAV APR 36.9048
76 3EWR APR 36.9048
77 2BFR ADP 36.9048
78 4IQY AR6 41.6667
Pocket No.: 2; Query (leader) PDB : 3GPO; Ligand: APR; Similar sites found with APoc: 28
This union binding pocket(no: 2) in the query (biounit: 3gpo.bio2) has 25 residues
No: Leader PDB Ligand Sequence Similarity
1 1GXU 2HP None
2 3ITJ CIT 1.78571
3 3WMX THR 1.78571
4 3DC4 ADP 1.78571
5 2CUN 3PG 2.38095
6 2WE0 UMP 2.38095
7 2C3H GLC GLC 3.06122
8 1TZD ADP 3.57143
9 1K0D GSH 3.57143
10 5GZ9 MAN 4.16667
11 1RJW ETF 4.16667
12 1RTF BEN 4.16667
13 3TY5 ATP 4.16667
14 4JBL MET 4.42478
15 4V15 PLP 4.7619
16 4JX1 CAM 4.7619
17 1G4U AF3 4.7619
18 3NHB ADP 6.20915
19 2Y65 ADP 7.14286
20 6A6A DAL 7.14286
21 5FJJ MAN 8.33333
22 2J0W ASP 8.92857
23 1S14 NOV 9.52381
24 2OG2 MLI 10.7143
25 3B6O TMP 11.3095
26 4YRY NAD 13.0952
27 4B2D SER 16.6667
28 1P0Z FLC 22.1374
Pocket No.: 3; Query (leader) PDB : 3GPO; Ligand: APR; Similar sites found with APoc: 26
This union binding pocket(no: 3) in the query (biounit: 3gpo.bio4) has 26 residues
No: Leader PDB Ligand Sequence Similarity
1 2J73 GLC GLC GLC GLC None
2 5N53 8NB None
3 1X0P FAD None
4 5OQW A4E 1.5748
5 1FWV SGA MAG FUC 2.98507
6 1XT8 CYS 3.57143
7 4XCP PLM 3.57143
8 1M0S CIT 3.57143
9 1LK7 DER 4.16667
10 1MO9 KPC 4.16667
11 3WD6 GSH 4.16667
12 1BG2 ADP 5.35714
13 1HSL HIS 5.35714
14 1PNO NAP 5.35714
15 1RL4 BRR 5.95238
16 3QSB 743 5.95238
17 5TZO 7V7 5.95238
18 3G6N MET ALA SER 5.95238
19 2BO4 FLC 7.14286
20 5IFK HPA 7.7381
21 3WSG CIT 8.33333
22 5G48 1FL 8.92857
23 4HZO COA 8.92857
24 1U4J MAN 11.0169
25 3RE4 TO1 12.5
26 2H92 C5P 12.5
Pocket No.: 4; Query (leader) PDB : 3GPO; Ligand: APR; Similar sites found with APoc: 10
This union binding pocket(no: 4) in the query (biounit: 3gpo.bio1) has 26 residues
No: Leader PDB Ligand Sequence Similarity
1 3TW1 AHN None
2 5AN1 GSH 2.97619
3 1D4O NAP 3.57143
4 3ISO GSH 3.57143
5 6C0B MLI 4.16667
6 1V8K ANP 4.7619
7 1SJN DUP 4.7619
8 2CE7 ADP 6.54762
9 4NRT 2NG 10.119
10 4RJK PYR 17.8571
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