Receptor
PDB id Resolution Class Description Source Keywords
1Q79 2.15 Å EC: 2.7.7.19 CRYSTAL STRUCTURE OF MAMMALIAN POLY(A) POLYMERASE BOS TAURUS MRNA PROCESSING NUCLEOTIDYL TRANSFERASE TRANSFERASE
Ref.: BIOCHEMICAL AND STRUCTURAL INSIGHTS INTO SUBSTRATE AND CATALYTIC MECHANISM OF MAMMALIAN POLY(A) POLYME J.MOL.BIOL. V. 341 911 2004
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
3AT A:1000;
Valid;
none;
submit data
491.182 C10 H16 N5 O12 P3 c1nc(...
GOL A:3000;
A:3001;
A:3002;
A:3003;
A:3004;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
submit data
92.094 C3 H8 O3 C(C(C...
MN A:1001;
A:1002;
Part of Protein;
Part of Protein;
none;
none;
submit data
54.938 Mn [Mn+2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1Q79 2.15 Å EC: 2.7.7.19 CRYSTAL STRUCTURE OF MAMMALIAN POLY(A) POLYMERASE BOS TAURUS MRNA PROCESSING NUCLEOTIDYL TRANSFERASE TRANSFERASE
Ref.: BIOCHEMICAL AND STRUCTURAL INSIGHTS INTO SUBSTRATE AND CATALYTIC MECHANISM OF MAMMALIAN POLY(A) POLYME J.MOL.BIOL. V. 341 911 2004
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 1Q79 - 3AT C10 H16 N5 O12 P3 c1nc(c2c(n....
2 1F5A - 3PO H5 O10 P3 OP(=O)(O)O....
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 1Q79 - 3AT C10 H16 N5 O12 P3 c1nc(c2c(n....
2 1F5A - 3PO H5 O10 P3 OP(=O)(O)O....
50% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 1Q79 - 3AT C10 H16 N5 O12 P3 c1nc(c2c(n....
2 1F5A - 3PO H5 O10 P3 OP(=O)(O)O....
3 2HHP ic50 = 20 mM FLC C6 H5 O7 C(C(=O)[O-....
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
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1Q79; Ligand: 3AT; Similar sites found: 25
This union binding pocket(no: 1) in the query (biounit: 1q79.bio1) has 17 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1FEC FAD 0.04725 0.4041 2.04082
2 3ZGJ RMN 0.002333 0.44401 2.15633
3 3WV6 GAL GLC 0.002349 0.42924 2.36486
4 3WV6 GAL BGC 0.006647 0.41566 2.36486
5 5I49 2KH 0.006591 0.40317 2.53906
6 5H9Q TD2 0.004534 0.42139 3.87097
7 4OMJ 2TX 0.0171 0.41385 3.95683
8 5ML3 DL3 0.02309 0.41156 4.02685
9 5A2Z GTP 0.001258 0.45145 4.0856
10 1S4M LUM 0.01616 0.40883 4.09556
11 5BUK FAD 0.03142 0.41103 4.22222
12 5DG2 GAL GLC 0.001274 0.44986 4.44444
13 2FB3 GTP 0.007293 0.42851 4.70588
14 2Q0D ATP 0.0000004357 0.63789 4.81586
15 4OCJ NDG 0.03432 0.40278 5.01319
16 5XDT ZI7 0.02245 0.40182 5.19481
17 4Q0L V14 0.0188 0.40425 5.32319
18 3JZ0 APC 0.006479 0.40815 5.57491
19 2YMZ LAT 0.004568 0.41435 6.92308
20 1KNY APC 0.005616 0.40485 7.90514
21 1ULE GLA GAL NAG 0.008586 0.41624 9.33333
22 4NKT 2KH 0.002312 0.43113 9.38416
23 1R89 CTP 0.0007635 0.45581 10.0687
24 5W0N UPU 0.0001009 0.51161 10.9181
25 5W0N 2KH 0.001631 0.41875 10.9181
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