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 7 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 4 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 4 families.
1 1H5T - TYD C10 H16 N2 O11 P2 CC1=CN(C(=....
Polypharmacology
Similar Ligands
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 18T 0.788889 0.972973
4 TRH 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 FNF 0.68 0.96
16 1YF 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 QUH 0.62963 0.947368
24 FUH 0.62963 0.947368
25 TLO 0.618557 0.933333
26 AKM 0.615385 0.9
27 T5K 0.56 0.86747
28 T4K 0.56 0.86747
29 7SG 0.552 0.855422
30 TQP 0.552 0.855422
31 T5A 0.551724 0.855422
32 TBD 0.536842 0.896104
33 THM 0.52381 0.863014
34 LLT 0.52381 0.863014
35 UPG 0.519608 0.891892
36 GDU 0.519608 0.891892
37 UFM 0.519608 0.891892
38 GUD 0.519608 0.891892
39 2GW 0.518182 0.906667
40 DT DT DT 0.509615 0.906667
41 UFP 0.5 0.846154
42 0DN 0.494253 0.8
43 DT DT PST 0.490909 0.860759
44 AZD 0.490196 0.85
45 1GW 0.487179 0.871795
46 DT DT DT DT DT 0.486239 0.907895
47 C5G 0.485981 0.846154
48 ATY 0.485149 0.907895
49 T3P 0.483516 0.905405
50 5HU 0.478723 0.932432
51 THP 0.46875 0.905405
52 4TA 0.464 0.821429
53 BRU 0.463158 0.846154
54 DUT 0.46 0.891892
55 ATM 0.46 0.8375
56 FDM 0.458333 0.858974
57 NYM 0.458333 0.894737
58 5IU 0.458333 0.846154
59 DUD 0.44898 0.891892
60 GDC 0.448276 0.724138
61 GKE 0.448276 0.724138
62 GDD 0.448276 0.724138
63 TPE 0.446429 0.909091
64 D3T 0.445545 0.906667
65 TXS 0.4375 0.759494
66 BVP 0.431373 0.881579
67 T3S 0.428571 0.782051
68 ADQ 0.428571 0.746988
69 DT ME6 DT 0.427419 0.860759
70 ABT 0.423423 0.829268
71 USQ 0.415929 0.785714
72 AZZ 0.412371 0.772152
73 UFG 0.410714 0.846154
74 U2F 0.410714 0.846154
75 UPF 0.410714 0.846154
76 2DT 0.40625 0.893333
77 ADS THS THS THS 0.406015 0.772727
78 UD1 0.403361 0.905405
79 UD2 0.403361 0.905405
Ligand no: 2; Ligand: TYD; Similar ligands found: 87
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 DAU 0.694118 0.932432
6 1JB 0.682353 0.932432
7 TRH 0.682353 0.932432
8 3R2 0.682353 0.92
9 18T 0.682353 0.932432
10 TDX 0.682353 0.945205
11 ATY 0.670886 0.945205
12 3YN 0.666667 0.932432
13 DWN 0.666667 0.907895
14 T3Q 0.666667 0.907895
15 T3F 0.666667 0.907895
16 TBD 0.662338 0.958904
17 T46 0.659091 0.932432
18 0N2 0.659091 0.896104
19 AZD 0.654321 0.907895
20 MMF 0.651685 0.907895
21 0FX 0.651685 0.907895
22 THM 0.641791 0.873239
23 LLT 0.641791 0.873239
24 QDM 0.637363 0.896104
25 JHZ 0.630435 0.884615
26 1YF 0.630435 0.92
27 AKM 0.630435 0.886076
28 FNF 0.630435 0.92
29 4TG 0.623656 0.92
30 DT DT DT 0.616279 0.917808
31 DUD 0.61039 0.957143
32 UFP 0.6 0.905405
33 0DN 0.6 0.833333
34 DT DT DT DT DT 0.582418 0.945205
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 DT DT PST 0.569892 0.87013
41 FDM 0.564103 0.918919
42 5IU 0.564103 0.905405
43 NYM 0.564103 0.958333
44 T3P 0.56 0.943662
45 THP 0.556962 0.971429
46 D3T 0.542169 0.971831
47 DUT 0.542169 0.957143
48 ATM 0.542169 0.894737
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 7SG 0.504274 0.864198
56 TQP 0.504274 0.864198
57 T5K 0.5 0.853659
58 2DT 0.5 0.957747
59 TPE 0.5 0.894737
60 T4K 0.5 0.853659
61 DT ME6 DT 0.5 0.87013
62 4TA 0.486486 0.807229
63 DCP 0.477273 0.891892
64 8DD 0.473118 0.8125
65 AZZ 0.469136 0.779221
66 DU 0.469136 0.942857
67 UMP 0.469136 0.942857
68 8GD 0.467391 0.829268
69 WMJ 0.452632 0.761905
70 DUP 0.449438 0.930556
71 D4T 0.449438 0.928571
72 6U4 0.447917 0.848101
73 ADS THS THS THS 0.444444 0.758621
74 DDN 0.439024 0.942857
75 3DT 0.428571 0.835616
76 UC5 0.425287 0.943662
77 ID2 0.423077 0.8
78 DT MA7 DT 0.420635 0.797619
79 8DG 0.418367 0.829268
80 DUN 0.41573 0.930556
81 5GW 0.410526 0.878378
82 DCM 0.406977 0.878378
83 DC 0.406977 0.878378
84 DT DC 0.405405 0.833333
85 74W 0.4 0.732558
86 74X 0.4 0.732558
87 D4M 0.4 0.914286
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: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 1h5t.bio1) has 29 residues
No: Leader PDB Ligand Sequence Similarity
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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