Receptor
PDB id Resolution Class Description Source Keywords
1F5A 2.5 Å EC: 2.7.7.19 CRYSTAL STRUCTURE OF MAMMALIAN POLY(A) POLYMERASE BOS TAURUS MRNA PROCESSING TRANSFERASE TRANSCRIPTION RNA-BINDING PHOSPHORYLATION NUCLEAR PROTEIN ALTERNATIVE SPLICING HELICAL TURN MOTIF NUCLEOTIDYL TRANSFERASE CATALYTIC DOMAI
Ref.: CRYSTAL STRUCTURE OF MAMMALIAN POLY(A) POLYMERASE IN COMPLEX WITH AN ANALOG OF ATP. EMBO J. V. 19 4193 2000
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(...
3PO A:4000;
 Valid;
 none;
 submit data
257.955 H5 O10 P3 OP(=O...
MN A:1001;
A:1002;
A:1003;
 Part of Protein;
Part of Protein;
Part of Protein;
 none;
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 4 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 3 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 2 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 (2D)
Ligand no: 1; Ligand: 3AT; Similar ligands found: 192
No: Ligand ECFP6 Tc MDL keys Tc
1 3AT 1 1
2 CUU 0.891892 1
3 DTP 0.655172 0.931507
4 7D4 0.654762 0.905405
5 ATP 0.647059 0.971831
6 HEJ 0.647059 0.971831
7 AQP 0.639535 0.971831
8 5FA 0.639535 0.971831
9 DDS 0.617977 0.878378
10 3AD 0.605263 0.830986
11 B4P 0.593023 0.944444
12 AP5 0.593023 0.944444
13 BA3 0.581395 0.944444
14 ADP 0.574713 0.971831
15 DAT 0.573034 0.931507
16 7D3 0.569767 0.905405
17 GH3 0.5625 0.92
18 A2D 0.55814 0.944444
19 2A5 0.549451 0.945205
20 6YZ 0.547368 0.972222
21 25L 0.544554 0.958333
22 ATR 0.543478 0.971429
23 AGS 0.543478 0.92
24 TAT 0.531915 0.932432
25 T99 0.531915 0.932432
26 PAP 0.526882 0.985714
27 AT4 0.516484 0.932432
28 AN2 0.516484 0.958333
29 APR 0.516129 0.944444
30 AR6 0.516129 0.944444
31 ACQ 0.515789 0.972222
32 M33 0.51087 0.931507
33 AD9 0.510638 0.945205
34 A3R 0.51 0.907895
35 7D5 0.505882 0.878378
36 A 0.505747 0.943662
37 AMP 0.505747 0.943662
38 ACP 0.505376 0.972222
39 AV2 0.505155 0.917808
40 NA7 0.5 0.958904
41 ANP 0.5 0.945205
42 128 0.495495 0.776471
43 A1R 0.49505 0.907895
44 HQG 0.494949 0.958333
45 A2R 0.494949 0.958333
46 CA0 0.494624 0.918919
47 D5M 0.494382 0.90411
48 DA 0.494382 0.90411
49 A22 0.49 0.958333
50 KG4 0.489362 0.918919
51 APC 0.484211 0.958904
52 ADQ 0.480392 0.918919
53 ZDA 0.479167 0.864865
54 ADX 0.478723 0.85
55 A3P 0.478261 0.971429
56 AP2 0.478261 0.958904
57 A2P 0.478261 0.957143
58 A12 0.478261 0.958904
59 JNT 0.475728 0.945205
60 ATF 0.474747 0.932432
61 JSQ 0.474227 0.92
62 HFD 0.474227 0.92
63 50T 0.473684 0.931507
64 G5P 0.472727 0.896104
65 45A 0.472527 0.891892
66 ABM 0.472527 0.891892
67 9X8 0.471154 0.894737
68 HF7 0.47 0.918919
69 PRX 0.46875 0.868421
70 AMP MG 0.466667 0.902778
71 2AM 0.465909 0.943662
72 8LE 0.464646 0.87013
73 5AL 0.464646 0.905405
74 DZ4 0.464646 0.906667
75 G3A 0.463636 0.896104
76 ITT 0.463158 0.916667
77 3OD 0.462264 0.918919
78 T5A 0.461538 0.841463
79 QA7 0.460784 0.87013
80 8LQ 0.460784 0.906667
81 3AM 0.460674 0.929577
82 OAD 0.457143 0.918919
83 A4P 0.456897 0.821429
84 8QN 0.456311 0.905405
85 SRP 0.455446 0.906667
86 8LH 0.455446 0.881579
87 PR8 0.45283 0.85
88 ADP MG 0.452632 0.916667
89 ADP BEF 0.452632 0.916667
90 3D1 0.452381 0.797297
91 3L1 0.452381 0.797297
92 PAJ 0.451923 0.860759
93 4AD 0.451923 0.92
94 SRA 0.450549 0.893333
95 OVE 0.450549 0.905405
96 PPS 0.45 0.873418
97 APC MG 0.44898 0.891892
98 PTJ 0.448598 0.871795
99 AU1 0.447917 0.945205
100 00A 0.447619 0.858974
101 AFH 0.446429 0.884615
102 HDV 0.445545 0.893333
103 VO4 ADP 0.445545 0.918919
104 UP5 0.443478 0.894737
105 GTA 0.442478 0.8625
106 25A 0.442308 0.944444
107 OOB 0.442308 0.905405
108 5SV 0.442308 0.825
109 OZV 0.442308 0.944444
110 AS 0.44086 0.857143
111 V3L 0.44 0.944444
112 B5V 0.439252 0.881579
113 7D7 0.439024 0.743243
114 12D 0.438596 0.785714
115 AMO 0.438095 0.932432
116 SON 0.4375 0.932432
117 KMQ 0.436364 0.906667
118 AP0 0.435897 0.871795
119 TXA 0.435185 0.906667
120 NB8 0.435185 0.896104
121 BIS 0.435185 0.907895
122 101 0.434783 0.878378
123 48N 0.434783 0.896104
124 RBY 0.434343 0.932432
125 ADV 0.434343 0.932432
126 ATP MG 0.434343 0.916667
127 ADP PO3 0.434343 0.916667
128 DLL 0.433962 0.905405
129 ADN 0.433735 0.819444
130 RAB 0.433735 0.819444
131 XYA 0.433735 0.819444
132 CNA 0.433333 0.906667
133 MAP 0.432692 0.92
134 NAX 0.431034 0.873418
135 DND 0.431034 0.906667
136 BEF ADP 0.43 0.891892
137 3UK 0.429907 0.893333
138 9SN 0.427273 0.848101
139 LAQ 0.426087 0.817073
140 WAQ 0.425926 0.883117
141 LAD 0.425926 0.860759
142 139 0.425 0.85
143 NPW 0.425 0.886076
144 103 0.423913 0.837838
145 LMS 0.423913 0.804878
146 ME8 0.422018 0.839506
147 1ZZ 0.422018 0.817073
148 V2G 0.421569 0.896104
149 NZQ 0.421488 0.909091
150 AHX 0.420561 0.896104
151 GGZ 0.419048 0.825
152 TXD 0.418803 0.883117
153 6V0 0.418803 0.871795
154 NAI 0.418803 0.883117
155 ANP MG 0.417476 0.905405
156 ALF ADP 0.417476 0.846154
157 DQV 0.417391 0.931507
158 TXE 0.415254 0.883117
159 9ZA 0.415094 0.883117
160 9ZD 0.415094 0.883117
161 A3G 0.414894 0.8
162 XNP 0.414634 0.873418
163 ADJ 0.413223 0.829268
164 NDP 0.413223 0.896104
165 GAP 0.411765 0.868421
166 B5Y 0.410714 0.87013
167 FA5 0.410714 0.906667
168 B5M 0.410714 0.87013
169 TXP 0.409836 0.896104
170 DGT 0.409524 0.871795
171 FYA 0.409091 0.905405
172 5F1 0.409091 0.733333
173 4UU 0.408696 0.87013
174 80F 0.408 0.841463
175 5N5 0.406977 0.794521
176 NJP 0.406504 0.92
177 NVA 2AD 0.405941 0.759494
178 DAL AMP 0.40566 0.88
179 CC5 0.404762 0.816901
180 ADP BMA 0.40367 0.893333
181 4UV 0.403509 0.87013
182 OMR 0.403361 0.829268
183 0WD 0.403226 0.896104
184 5CD 0.402299 0.780822
185 NWW 0.402299 0.736111
186 A4D 0.402299 0.794521
187 J4G 0.4 0.92
188 L3W 0.4 0.906667
189 2VA 0.4 0.776316
190 AOC 0.4 0.797297
191 M2T 0.4 0.7125
192 A3T 0.4 0.797297
Ligand no: 2; Ligand: 3PO; Similar ligands found: 6
No: Ligand ECFP6 Tc MDL keys Tc
1 3PO 1 1
2 6YW 0.764706 1
3 9PI 0.764706 1
4 PPV 0.6 1
5 PIS 0.5 0.84
6 P22 0.44 0.75
Similar Ligands (3D)
Ligand no: 1; Ligand: 3AT; Similar ligands found: 19
No: Ligand Similarity coefficient
1 GTP 0.9677
2 UTP 0.9158
3 2KH 0.8966
4 ADP ALF 0.8902
5 TTP 0.8877
6 CTP 0.8869
7 SSA 0.8856
8 P5A 0.8845
9 2TM 0.8794
10 TSB 0.8784
11 GCP 0.8730
12 DUP 0.8719
13 MGT 0.8706
14 GNP 0.8675
15 8DG 0.8673
16 DUT 0.8618
17 D3T 0.8588
18 8X1 0.8582
19 G5A 0.8521
Ligand no: 2; Ligand: 3PO; Similar ligands found: 123
No: Ligand Similarity coefficient
1 PPK 0.9999
2 0CG 0.9314
3 P23 0.9305
4 GVM 0.9272
5 5LD 0.9162
6 DII 0.9156
7 MAH 0.9107
8 FM4 0.9105
9 M44 0.9091
10 43W 0.9070
11 5DL 0.9058
12 HBU 0.9044
13 0CN 0.9036
14 PC 0.9032
15 152 0.9015
16 DEZ 0.9014
17 DER 0.9001
18 IPE 0.8983
19 FLC 0.8981
20 0FA 0.8975
21 SIF 0.8955
22 7UC 0.8940
23 DXP 0.8938
24 LX1 0.8937
25 TPO 0.8929
26 BGT 0.8928
27 E4P 0.8927
28 LUQ 0.8915
29 DI9 0.8903
30 NSB 0.8880
31 210 0.8877
32 TRC 0.8861
33 CIT 0.8858
34 M75 0.8855
35 SG3 0.8851
36 3PG 0.8839
37 CDI 0.8837
38 A5P 0.8834
39 3S4 0.8820
40 MEV 0.8819
41 KPC 0.8817
42 DG2 0.8815
43 RES 0.8810
44 3HG 0.8810
45 ICT 0.8807
46 OSE 0.8806
47 DED 0.8806
48 DZA 0.8798
49 1X4 0.8795
50 6JN 0.8791
51 KMH 0.8788
52 NCD 0.8787
53 MVH 0.8777
54 5RP 0.8775
55 1HS 0.8754
56 TIU 0.8750
57 SEP 0.8748
58 5XB 0.8746
59 TRA 0.8741
60 AVJ 0.8737
61 PEZ 0.8731
62 SSC 0.8725
63 8EW 0.8725
64 0L1 0.8724
65 ATH 0.8716
66 AOS 0.8714
67 3S5 0.8712
68 7A3 0.8706
69 MAJ 0.8704
70 CCB 0.8702
71 2PG 0.8699
72 911 0.8688
73 HPV 0.8687
74 MES 0.8677
75 TX4 0.8677
76 FOM 0.8673
77 GCO 0.8671
78 5ZZ 0.8667
79 KBB 0.8664
80 KVP 0.8660
81 CIR 0.8653
82 IPM 0.8649
83 R1P 0.8648
84 Q07 0.8647
85 EVF 0.8640
86 1AL 0.8640
87 AFS 0.8639
88 SPV 0.8629
89 ENL 0.8628
90 7A2 0.8627
91 CAX 0.8627
92 SVD 0.8621
93 GV9 0.8621
94 AT3 0.8616
95 C5A 0.8615
96 FBV 0.8613
97 FOC 0.8612
98 APG 0.8609
99 13P 0.8606
100 36E 0.8605
101 PDC 0.8603
102 41K 0.8594
103 GLO 0.8593
104 GLY PRO 0.8593
105 9SE 0.8591
106 KDG 0.8589
107 RTK 0.8585
108 PEP 0.8580
109 OMD 0.8580
110 SOR 0.8578
111 PA5 0.8576
112 GLU 0.8574
113 27L 0.8572
114 G3P 0.8570
115 IPR 0.8565
116 AZM 0.8563
117 G3H 0.8563
118 CCE 0.8560
119 JZA 0.8556
120 S7J 0.8554
121 IP8 0.8554
122 REL 0.8540
123 FUD 0.8530
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1Q79; Ligand: 3AT; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 1q79.bio1) has 17 residues
No: Leader PDB Ligand Sequence Similarity
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