Receptor
PDB id Resolution Class Description Source Keywords
1H5T 1.9 Å EC: 2.7.7.24 THYMIDYLYLTRANSFERASE COMPLEXED WITH THYMIDYLYLDIPHOSPHATE-G ESCHERICHIA COLI TRANSFERASE PYROPHOSPHATASE NUCLEOTIDE SUGAR METHABOLISM
Ref.: KINETIC AND CRYSTALLOGRAPHIC ANALYSES SUPPORT A SEQUENTIAL-ORDERED BI BI CATALYTIC MECHANISM FOR ES COLI GLUCOSE-1-PHOSPHATE THYMIDYLYLTRANSFERASE J.MOL.BIOL. V. 313 831 2001
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
DAU A:1293;
B:1293;
C:1293;
D:1293;
 Valid;
Valid;
Valid;
Valid;
 none;
none;
none;
none;
 submit data
564.329 C16 H26 N2 O16 P2 CC1=C...
SO4 D:1294;
 Invalid;
 none;
 submit data
96.063 O4 S [O-]S...
TYD A:1292;
B:1292;
C:1292;
D:1292;
 Valid;
Valid;
Valid;
Valid;
 none;
none;
none;
none;
 submit data
402.188 C10 H16 N2 O11 P2 CC1=C...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1H5T 1.9 Å EC: 2.7.7.24 THYMIDYLYLTRANSFERASE COMPLEXED WITH THYMIDYLYLDIPHOSPHATE-G ESCHERICHIA COLI TRANSFERASE PYROPHOSPHATASE NUCLEOTIDE SUGAR METHABOLISM
Ref.: KINETIC AND CRYSTALLOGRAPHIC ANALYSES SUPPORT A SEQUENTIAL-ORDERED BI BI CATALYTIC MECHANISM FOR ES COLI GLUCOSE-1-PHOSPHATE THYMIDYLYLTRANSFERASE J.MOL.BIOL. V. 313 831 2001
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 6 families.
1 1H5T - TYD C10 H16 N2 O11 P2 CC1=CN(C(=....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 1H5T - TYD C10 H16 N2 O11 P2 CC1=CN(C(=....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 1H5T - TYD C10 H16 N2 O11 P2 CC1=CN(C(=....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: DAU; Similar ligands found: 79
No: Ligand ECFP6 Tc MDL keys Tc
1 DAU 1 1
2 1JB 0.788889 0.972973
3 TRH 0.788889 0.972973
4 18T 0.788889 0.972973
5 TDX 0.731183 0.986301
6 0FX 0.71875 0.947368
7 T3Q 0.715789 0.947368
8 T3F 0.715789 0.947368
9 T46 0.708333 0.972973
10 TTP 0.701149 0.932432
11 MMF 0.701031 0.947368
12 TYD 0.694118 0.932432
13 4TG 0.69 0.96
14 QDM 0.686869 0.910256
15 1YF 0.68 0.96
16 FNF 0.68 0.96
17 3R2 0.659794 0.934211
18 3YN 0.646465 0.946667
19 0N2 0.64 0.935065
20 TMP 0.635294 0.918919
21 JHZ 0.631068 0.898734
22 DWN 0.63 0.922078
23 FUH 0.62963 0.947368
24 QUH 0.62963 0.947368
25 TLO 0.618557 0.933333
26 AKM 0.615385 0.9
27 9RC 0.564356 0.821429
28 T5K 0.56 0.86747
29 T4K 0.56 0.86747
30 TTP MG 0.552083 0.905405
31 7SG 0.552 0.855422
32 TQP 0.552 0.855422
33 T5A 0.551724 0.855422
34 TBD 0.536842 0.896104
35 LLT 0.52381 0.863014
36 THM 0.52381 0.863014
37 UFM 0.519608 0.891892
38 UPG 0.519608 0.891892
39 GDU 0.519608 0.891892
40 2GW 0.518182 0.906667
41 UFP 0.5 0.846154
42 0DN 0.494253 0.8
43 AZD 0.490196 0.85
44 1GW 0.487179 0.871795
45 C5G 0.485981 0.846154
46 ATY 0.485149 0.907895
47 T3P 0.483516 0.905405
48 5HU 0.478723 0.932432
49 3DR DT DT DT DT DT 0.469565 0.894737
50 THP 0.46875 0.905405
51 4TA 0.464 0.821429
52 BRU 0.463158 0.846154
53 DUT 0.46 0.891892
54 ATM 0.46 0.8375
55 FDM 0.458333 0.858974
56 NYM 0.458333 0.894737
57 5IU 0.458333 0.846154
58 DUD 0.44898 0.891892
59 GDC 0.448276 0.724138
60 GDD 0.448276 0.724138
61 GKE 0.448276 0.724138
62 TPE 0.446429 0.909091
63 D3T 0.445545 0.906667
64 TXS 0.4375 0.759494
65 BVP 0.431373 0.881579
66 T3S 0.428571 0.782051
67 ADQ 0.428571 0.746988
68 DT ME6 DT 0.427419 0.860759
69 ABT 0.423423 0.829268
70 USQ 0.415929 0.785714
71 AZZ 0.412371 0.772152
72 U2F 0.410714 0.846154
73 UPF 0.410714 0.846154
74 UFG 0.410714 0.846154
75 2DT 0.40625 0.893333
76 ADS THS THS THS 0.406015 0.772727
77 AWU 0.405405 0.891892
78 UD1 0.403361 0.905405
79 UD2 0.403361 0.905405
Ligand no: 2; Ligand: TYD; Similar ligands found: 91
No: Ligand ECFP6 Tc MDL keys Tc
1 TYD 1 1
2 TTP 0.884058 1
3 TMP 0.80597 0.985714
4 TLO 0.716049 0.945205
5 TTP MG 0.701299 0.943662
6 DAU 0.694118 0.932432
7 9RC 0.686747 0.829268
8 1JB 0.682353 0.932432
9 TRH 0.682353 0.932432
10 18T 0.682353 0.932432
11 3R2 0.682353 0.92
12 TDX 0.682353 0.945205
13 ATY 0.670886 0.945205
14 T3Q 0.666667 0.907895
15 DWN 0.666667 0.907895
16 3YN 0.666667 0.932432
17 T3F 0.666667 0.907895
18 TBD 0.662338 0.958904
19 T46 0.659091 0.932432
20 0N2 0.659091 0.896104
21 AZD 0.654321 0.907895
22 MMF 0.651685 0.907895
23 0FX 0.651685 0.907895
24 THM 0.641791 0.873239
25 LLT 0.641791 0.873239
26 QDM 0.637363 0.896104
27 JHZ 0.630435 0.884615
28 AKM 0.630435 0.886076
29 FNF 0.630435 0.92
30 1YF 0.630435 0.92
31 4TG 0.623656 0.92
32 DUD 0.61039 0.957143
33 0DN 0.6 0.833333
34 UFP 0.6 0.905405
35 QUH 0.58 0.907895
36 FUH 0.58 0.907895
37 T5A 0.572816 0.841463
38 BRU 0.571429 0.905405
39 5HU 0.571429 0.971831
40 FDM 0.564103 0.918919
41 5IU 0.564103 0.905405
42 NYM 0.564103 0.958333
43 T3P 0.56 0.943662
44 THP 0.556962 0.971429
45 ATM 0.542169 0.894737
46 D3T 0.542169 0.971831
47 DUT 0.542169 0.957143
48 3DR DT DT DT DT DT 0.540816 0.905405
49 TXS 0.538462 0.789474
50 YYY 0.536585 0.891892
51 T3S 0.525 0.789474
52 BVP 0.52381 0.944444
53 ABT 0.521739 0.884615
54 D4D 0.506024 0.928571
55 TQP 0.504274 0.864198
56 7SG 0.504274 0.864198
57 2DT 0.5 0.957747
58 T4K 0.5 0.853659
59 DT ME6 DT 0.5 0.87013
60 T5K 0.5 0.853659
61 TPE 0.5 0.894737
62 4TA 0.486486 0.807229
63 DCP 0.477273 0.891892
64 8DD 0.473118 0.8125
65 UMP 0.469136 0.942857
66 AZZ 0.469136 0.779221
67 DU 0.469136 0.942857
68 8GD 0.467391 0.829268
69 5CM 0.458824 0.918919
70 F6G 0.455556 0.855263
71 WMJ 0.452632 0.761905
72 D4T 0.449438 0.928571
73 DUP 0.449438 0.930556
74 6U4 0.447917 0.848101
75 ADS THS THS THS 0.444444 0.758621
76 DDN 0.439024 0.942857
77 3DT 0.428571 0.835616
78 UC5 0.425287 0.943662
79 ID2 0.423077 0.8
80 DT MA7 DT 0.420635 0.797619
81 8DG 0.418367 0.829268
82 DUT MG 0.417582 0.901408
83 DUN 0.41573 0.930556
84 O5W 0.411765 0.821429
85 5GW 0.410526 0.878378
86 DCM 0.406977 0.878378
87 DC 0.406977 0.878378
88 BUP 0.402174 0.842105
89 74X 0.4 0.732558
90 D4M 0.4 0.914286
91 74W 0.4 0.732558
Similar Ligands (3D)
Ligand no: 1; Ligand: DAU; Similar ligands found: 4
No: Ligand Similarity coefficient
1 GDR 0.9144
2 UGA 0.9090
3 CXY 0.9053
4 UGF 0.8901
Ligand no: 2; Ligand: TYD; Similar ligands found: 40
No: Ligand Similarity coefficient
1 UDP 0.9699
2 CDP 0.9611
3 GDP 0.9414
4 CDP MG 0.9413
5 ADP 0.9340
6 DAT 0.9300
7 DGI 0.9247
8 UDP UDP 0.9200
9 ADX 0.9182
10 ADP MG 0.9170
11 M33 0.9169
12 IDP 0.9166
13 AN2 0.9163
14 CA0 0.9151
15 GNH 0.9138
16 CUU 0.9101
17 AP2 0.9086
18 A12 0.9086
19 GCQ 0.9079
20 0RC 0.9061
21 M7G 0.9023
22 G8D 0.9005
23 QBT 0.8918
24 FZQ 0.8779
25 7XL 0.8744
26 DCP MG 0.8710
27 UTP 0.8698
28 C 0.8676
29 CTP 0.8658
30 C5P 0.8626
31 U5P 0.8621
32 AMP 0.8615
33 CAR 0.8608
34 523 0.8608
35 UP6 0.8582
36 9L3 0.8571
37 2KH 0.8564
38 H2U 0.8554
39 DOC 0.8546
40 FN5 0.8545
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1H5T; Ligand: DAU; 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: 1h5t.bio1) has 28 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 1H5T; Ligand: DAU; Similar sites found with APoc: 9
This union binding pocket(no: 2) in the query (biounit: 1h5t.bio1) has 29 residues
No: Leader PDB Ligand Sequence Similarity
1 2PA4 UPG 34.1297
2 2PA4 UPG 34.1297
3 2PA4 UPG 34.1297
4 2PA4 UPG 34.1297
5 2PA4 UPG 34.1297
6 3JUK UPG 44.8399
7 3JUK UPG 44.8399
8 3JUK UPG 44.8399
9 3JUK UPG 44.8399
Pocket No.: 3; Query (leader) PDB : 1H5T; Ligand: TYD; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 1h5t.bio1) has 17 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 1H5T; Ligand: TYD; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 1h5t.bio1) has 17 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 1H5T; Ligand: DAU; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 5) in the query (biounit: 1h5t.bio1) has 26 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 6; Query (leader) PDB : 1H5T; Ligand: TYD; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 6) in the query (biounit: 1h5t.bio1) has 17 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 7; Query (leader) PDB : 1H5T; Ligand: TYD; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 7) in the query (biounit: 1h5t.bio1) has 17 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 8; Query (leader) PDB : 1H5T; Ligand: DAU; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 8) in the query (biounit: 1h5t.bio1) has 27 residues
No: Leader PDB Ligand Sequence Similarity
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