Receptor
PDB id Resolution Class Description Source Keywords
3ER9 2.06 Å EC: 2.7.7.19 CRYSTAL STRUCTURE OF THE HETERODIMERIC VACCINIA VIRUS MRNA POLYADENYLATE POLYMERASE COMPLEX WITH UU AND 3'-DEOXY ATP VACCINIA VIRUS WR POLYADENYLATE POLYMERASE TRANSLOCATION SINGLE TRANDED RNA POLYMERASE RNA PROTEIN COMPLEX PROCESSIVITY HETERODIMERNUCLEOTIDYLTRANSFERASE POXVIRUS; METHYLTRANSFERASE MRNA CMRNA PROCESSING S-ADENOSYL-L-METHIONINE TRANSCRIPTION TRANSFERASE TRANSFERASE-RNA COMPLEX
Ref.: POLYMERASE TRANSLOCATION WITH RESPECT TO SINGLE-STR NUCLEIC ACID: LOOPING OR WRAPPING OF PRIMER AROUND POLYMERASE STRUCTURE V. 17 680 2009
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
3AT B:800;
Valid;
none;
submit data
491.182 C10 H16 N5 O12 P3 c1nc(...
CA B:901;
B:902;
Part of Protein;
Part of Protein;
none;
none;
submit data
40.078 Ca [Ca+2...
GOL A:880;
A:890;
A:900;
Invalid;
Invalid;
Invalid;
none;
none;
none;
submit data
92.094 C3 H8 O3 C(C(C...
U U D:600;
Valid;
none;
submit data
613.342 n/a [P+](...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3ER9 2.06 Å EC: 2.7.7.19 CRYSTAL STRUCTURE OF THE HETERODIMERIC VACCINIA VIRUS MRNA POLYADENYLATE POLYMERASE COMPLEX WITH UU AND 3'-DEOXY ATP VACCINIA VIRUS WR POLYADENYLATE POLYMERASE TRANSLOCATION SINGLE TRANDED RNA POLYMERASE RNA PROTEIN COMPLEX PROCESSIVITY HETERODIMERNUCLEOTIDYLTRANSFERASE POXVIRUS; METHYLTRANSFERASE MRNA CMRNA PROCESSING S-ADENOSYL-L-METHIONINE TRANSCRIPTION TRANSFERASE TRANSFERASE-RNA COMPLEX
Ref.: POLYMERASE TRANSLOCATION WITH RESPECT TO SINGLE-STR NUCLEIC ACID: LOOPING OR WRAPPING OF PRIMER AROUND POLYMERASE STRUCTURE V. 17 680 2009
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 3ER9 - U U n/a n/a
2 2GA9 - AGS C10 H16 N5 O12 P3 S c1nc(c2c(n....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 3ER9 - U U n/a n/a
2 2GA9 - AGS C10 H16 N5 O12 P3 S c1nc(c2c(n....
50% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 3ER9 - U U n/a n/a
2 2GA9 - AGS C10 H16 N5 O12 P3 S c1nc(c2c(n....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 3AT; Similar ligands found: 160
No: Ligand ECFP6 Tc MDL keys Tc
1 3AT 1 1
2 DTP 0.655172 0.931507
3 7D4 0.654762 0.905405
4 ATP 0.647059 0.971831
5 AQP 0.639535 0.971831
6 5FA 0.639535 0.971831
7 DDS 0.617977 0.878378
8 3AD 0.605263 0.830986
9 AP5 0.593023 0.944444
10 B4P 0.593023 0.944444
11 BA3 0.581395 0.944444
12 ADP 0.574713 0.971831
13 DAT 0.573034 0.931507
14 7D3 0.569767 0.905405
15 GH3 0.5625 0.92
16 A2D 0.55814 0.944444
17 2A5 0.549451 0.945205
18 25L 0.544554 0.958333
19 AGS 0.543478 0.92
20 SAP 0.543478 0.92
21 ATR 0.543478 0.971429
22 TAT 0.531915 0.932432
23 PAP 0.526882 0.985714
24 AN2 0.516484 0.958333
25 AR6 0.516129 0.944444
26 APR 0.516129 0.944444
27 ACQ 0.515789 0.972222
28 M33 0.51087 0.931507
29 AD9 0.510638 0.945205
30 7D5 0.505882 0.878378
31 AMP 0.505747 0.943662
32 A 0.505747 0.943662
33 ACP 0.505376 0.972222
34 AV2 0.505155 0.917808
35 ANP 0.5 0.945205
36 NA7 0.5 0.958904
37 128 0.495495 0.776471
38 A1R 0.49505 0.907895
39 A2R 0.494949 0.958333
40 CA0 0.494624 0.918919
41 D5M 0.494382 0.90411
42 DA 0.494382 0.90411
43 A22 0.49 0.958333
44 APC 0.484211 0.958904
45 ADQ 0.480392 0.918919
46 ZDA 0.479167 0.864865
47 ADX 0.478723 0.85
48 A2P 0.478261 0.957143
49 A3P 0.478261 0.971429
50 A12 0.478261 0.958904
51 AP2 0.478261 0.958904
52 ATF 0.474747 0.932432
53 50T 0.473684 0.931507
54 G5P 0.472727 0.896104
55 ABM 0.472527 0.891892
56 PRX 0.46875 0.868421
57 2AM 0.465909 0.943662
58 5AL 0.464646 0.905405
59 G3A 0.463636 0.896104
60 ITT 0.463158 0.916667
61 3OD 0.462264 0.918919
62 T5A 0.461538 0.841463
63 AMP MG 0.461538 0.866667
64 3AM 0.460674 0.929577
65 OAD 0.457143 0.918919
66 A4P 0.456897 0.821429
67 8QN 0.456311 0.905405
68 SRP 0.455446 0.906667
69 PR8 0.45283 0.85
70 3L1 0.452381 0.797297
71 3D1 0.452381 0.797297
72 PAJ 0.451923 0.860759
73 4AD 0.451923 0.92
74 SRA 0.450549 0.893333
75 OVE 0.450549 0.905405
76 PPS 0.45 0.873418
77 PTJ 0.448598 0.871795
78 AU1 0.447917 0.945205
79 ADP MG 0.447917 0.88
80 00A 0.447619 0.858974
81 AFH 0.446429 0.884615
82 UP5 0.443478 0.894737
83 BEF ADP 0.443299 0.857143
84 ADP BEF 0.443299 0.857143
85 GTA 0.442478 0.8625
86 5SV 0.442308 0.825
87 OOB 0.442308 0.905405
88 25A 0.442308 0.944444
89 AS 0.44086 0.857143
90 V3L 0.44 0.944444
91 7D7 0.439024 0.743243
92 12D 0.438596 0.785714
93 AMO 0.438095 0.932432
94 SON 0.4375 0.932432
95 AP0 0.435897 0.871795
96 BIS 0.435185 0.907895
97 NB8 0.435185 0.896104
98 TXA 0.435185 0.906667
99 101 0.434783 0.878378
100 48N 0.434783 0.896104
101 ADP PO3 0.434343 0.916667
102 RBY 0.434343 0.932432
103 ADV 0.434343 0.932432
104 DLL 0.433962 0.905405
105 ADN 0.433735 0.819444
106 RAB 0.433735 0.819444
107 XYA 0.433735 0.819444
108 CNA 0.433333 0.906667
109 MAP 0.432692 0.92
110 DND 0.431034 0.906667
111 NXX 0.431034 0.906667
112 NAX 0.431034 0.873418
113 ATP MG 0.43 0.88
114 3UK 0.429907 0.893333
115 9SN 0.427273 0.848101
116 LAQ 0.426087 0.817073
117 LAD 0.425926 0.860759
118 WAQ 0.425926 0.883117
119 NPW 0.425 0.886076
120 139 0.425 0.85
121 103 0.423913 0.837838
122 ME8 0.422018 0.839506
123 1ZZ 0.422018 0.817073
124 NZQ 0.421488 0.909091
125 AHX 0.420561 0.896104
126 GGZ 0.419048 0.825
127 NAI 0.418803 0.883117
128 6V0 0.418803 0.871795
129 TXD 0.418803 0.883117
130 ADP ALF 0.417476 0.846154
131 ALF ADP 0.417476 0.846154
132 TXE 0.415254 0.883117
133 A3G 0.414894 0.8
134 XNP 0.414634 0.873418
135 ANP MG 0.413462 0.87013
136 ADP VO4 0.413462 0.905405
137 VO4 ADP 0.413462 0.905405
138 ADJ 0.413223 0.829268
139 NDP 0.413223 0.896104
140 GAP 0.411765 0.868421
141 FA5 0.410714 0.906667
142 YAP 0.410714 0.894737
143 TXP 0.409836 0.896104
144 DGT 0.409524 0.871795
145 FYA 0.409091 0.905405
146 5F1 0.409091 0.733333
147 4UU 0.408696 0.87013
148 5N5 0.406977 0.794521
149 NJP 0.406504 0.92
150 CC5 0.404762 0.816901
151 ADP BMA 0.40367 0.893333
152 4UV 0.403509 0.87013
153 OMR 0.403361 0.829268
154 0WD 0.403226 0.896104
155 5CD 0.402299 0.780822
156 A4D 0.402299 0.794521
157 M2T 0.4 0.7125
158 2VA 0.4 0.776316
159 A3T 0.4 0.797297
160 AOC 0.4 0.797297
Ligand no: 2; Ligand: U U; Similar ligands found: 73
No: Ligand ECFP6 Tc MDL keys Tc
1 U U 1 1
2 U U U U 0.839506 0.984848
3 U A A U 0.678571 0.88
4 UDP UDP 0.638554 0.954545
5 UTP U U U 0.630435 0.939394
6 UPU 0.6 0.955224
7 U5P 0.585366 0.969697
8 UDP GAL 0.57732 0.927536
9 44P 0.564706 0.914286
10 UDP 0.563218 0.955224
11 A U 0.544643 0.842105
12 C C 0.536082 0.914286
13 UTP 0.527473 0.955224
14 2KH 0.521739 0.927536
15 A U C C 0.519685 0.820513
16 G C C C 0.516129 0.846154
17 UNP 0.510638 0.927536
18 CSV 0.509434 0.864865
19 CSQ 0.509434 0.864865
20 UA3 0.5 0.925373
21 U3P 0.5 0.925373
22 GDU 0.5 0.927536
23 UPG 0.5 0.927536
24 G G G C 0.5 0.835443
25 GUD 0.5 0.927536
26 URM 0.5 0.914286
27 UFM 0.5 0.927536
28 660 0.5 0.914286
29 UDH 0.49 0.828947
30 UDX 0.485437 0.927536
31 UAD 0.485437 0.927536
32 U2F 0.485437 0.876712
33 UPF 0.485437 0.876712
34 CH 0.483146 0.927536
35 URI 0.481481 0.823529
36 U 0.481481 0.823529
37 A G U 0.481203 0.8125
38 Y6W 0.480392 0.876712
39 UGA 0.47619 0.941176
40 USQ 0.47619 0.810127
41 UGB 0.47619 0.941176
42 UPP 0.475248 0.927536
43 UFG 0.471154 0.876712
44 UDM 0.46789 0.901408
45 3UC 0.46729 0.876712
46 G3N 0.457944 0.901408
47 PUP 0.457143 0.9
48 OMC OMU OMG OMG U 0.452555 0.792683
49 A G C C 0.448819 0.833333
50 CTP C C C C 0.448276 0.9
51 CJB 0.447059 0.808824
52 UD2 0.446429 0.914286
53 UD1 0.446429 0.914286
54 U G A 0.445255 0.8125
55 G C 0.439024 0.822785
56 HP7 0.438596 0.927536
57 UD7 0.438596 0.914286
58 MJZ 0.434783 0.901408
59 HWU 0.431034 0.888889
60 UD4 0.431034 0.901408
61 12V 0.431034 0.888889
62 U4S 0.423913 0.743243
63 IUG 0.423729 0.822785
64 EEB 0.418033 0.888889
65 U2P 0.417582 0.911765
66 U3S 0.414894 0.767123
67 U2S 0.414894 0.780822
68 EPZ 0.409836 0.901408
69 EPU 0.406504 0.888889
70 UP5 0.404959 0.842105
71 UDZ 0.404959 0.866667
72 CDP MG 0.40404 0.863014
73 U A C C 0.403101 0.831169
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3ER9; Ligand: 3AT; Similar sites found: 37
This union binding pocket(no: 1) in the query (biounit: 3er9.bio1) has 19 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4UBS DIF 0.01339 0.40831 2.3569
2 1NF8 BOG 0.01188 0.42435 2.41546
3 4NKT 2KH 0.005327 0.41242 3.0303
4 3NJQ NJQ 0.01757 0.40462 3.10881
5 4ZBR DIF 0.01884 0.40482 3.34029
6 4ZBR NPS 0.01781 0.40482 3.34029
7 1TV5 N8E 0.01034 0.42145 3.7037
8 5A2Z GTP 0.003338 0.43566 3.9666
9 4ORM 2V6 0.03527 0.41385 3.99003
10 4ORM FMN 0.03527 0.41385 3.99003
11 3B99 U51 0.005147 0.41729 4
12 4XJ6 GH3 0.005057 0.40948 4.1769
13 5NTW 98N 0.01874 0.40377 4.28016
14 2HFK E4H 0.01845 0.40354 4.3771
15 3HIY UTP 0.003567 0.42033 4.42708
16 3HJ1 UTP 0.003551 0.41629 4.65116
17 3B0X DGT 0.00669 0.41629 4.7138
18 1KNY APC 0.005463 0.41193 4.74308
19 4ZOM 4Q3 0.02632 0.40304 4.88889
20 4BTB PRO PRO PRO PRO PRO PRO PRO PRO PRO 0.01483 0.41291 5.43933
21 5W0N 2KH 0.000762 0.44591 5.72391
22 5B25 4QJ 0.004531 0.4116 5.91716
23 3TDC 0EU 0.001334 0.45944 6.39731
24 5LGA 6VH 0.008119 0.42462 6.73401
25 4P4M D3T 0.001701 0.44998 7.40741
26 2BHW NEX 0.01987 0.40757 8.18966
27 5EOB 5QQ 0.03112 0.41017 8.77743
28 1HBK MYR 0.001194 0.49448 8.98876
29 4X8D AVI 0.02025 0.41138 11.6331
30 5AWV GHP 3MY 3FG GHP GHP OMY 3FG NAG MAN 0.01969 0.40955 12.1212
31 2CB8 MYA 0.01775 0.40871 12.6437
32 3TL1 JRO 0.02094 0.40076 13.2075
33 5CFT 51G 0.0002973 0.47523 13.5135
34 5CFT APC 0.0002403 0.47523 13.5135
35 5OCA 9QZ 0.02849 0.40678 16.6667
36 2WOR 2AN 0.00913 0.42787 18
37 1M2Z BOG 0.003935 0.45911 28.5714
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