Receptor
PDB id Resolution Class Description Source Keywords
1H5T 1.9 Å EC: 2.7.7.24 THYMIDYLYLTRANSFERASE COMPLEXED WITH THYMIDYLYLDIPHOSPHATE-GLUCOSE ESCHERICHIA COLI TRANSFERASE PYROPHOSPHATASE NUCLEOTIDE SUGAR METHABOLISM
Ref.: KINETIC AND CRYSTALLOGRAPHIC ANALYSES SUPPORT A SEQUENTIAL-ORDERED BI BI CATALYTIC MECHANISM FOR ESCHERICHIA 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-GLUCOSE ESCHERICHIA COLI TRANSFERASE PYROPHOSPHATASE NUCLEOTIDE SUGAR METHABOLISM
Ref.: KINETIC AND CRYSTALLOGRAPHIC ANALYSES SUPPORT A SEQUENTIAL-ORDERED BI BI CATALYTIC MECHANISM FOR ESCHERICHIA 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 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: 78
No: Ligand ECFP6 Tc MDL keys Tc
1 DAU 1 1
2 TRH 0.788889 0.972973
3 1JB 0.788889 0.972973
4 18T 0.788889 0.972973
5 TDX 0.731183 0.986301
6 0FX 0.71875 0.947368
7 T3F 0.715789 0.947368
8 T3Q 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 LLT 0.52381 0.863014
34 THM 0.52381 0.863014
35 UFM 0.519608 0.891892
36 UPG 0.519608 0.891892
37 GDU 0.519608 0.891892
38 GUD 0.519608 0.891892
39 2GW 0.518182 0.906667
40 UFP 0.5 0.846154
41 0DN 0.494253 0.8
42 AZD 0.490196 0.85
43 1GW 0.487179 0.871795
44 DT DT PST 0.486486 0.871795
45 DT DT DT DT DT 0.486239 0.907895
46 C5G 0.485981 0.846154
47 ATY 0.485149 0.907895
48 T3P 0.483516 0.905405
49 5HU 0.478723 0.932432
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 GKE 0.448276 0.724138
60 GDD 0.448276 0.724138
61 GDC 0.448276 0.724138
62 TPE 0.446429 0.909091
63 D3T 0.445545 0.906667
64 DT DT DT 0.438095 0.893333
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 UPF 0.410714 0.846154
75 U2F 0.410714 0.846154
76 2DT 0.40625 0.893333
77 UD2 0.403361 0.905405
78 UD1 0.403361 0.905405
Ligand no: 2; Ligand: TYD; Similar ligands found: 88
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 18T 0.682353 0.932432
7 TDX 0.682353 0.945205
8 3R2 0.682353 0.92
9 1JB 0.682353 0.932432
10 TRH 0.682353 0.932432
11 ATY 0.670886 0.945205
12 3YN 0.666667 0.932432
13 DWN 0.666667 0.907895
14 T3F 0.666667 0.907895
15 T3Q 0.666667 0.907895
16 TBD 0.662338 0.958904
17 0N2 0.659091 0.896104
18 T46 0.659091 0.932432
19 AZD 0.654321 0.907895
20 MMF 0.651685 0.907895
21 0FX 0.651685 0.907895
22 LLT 0.641791 0.873239
23 THM 0.641791 0.873239
24 QDM 0.637363 0.896104
25 AKM 0.630435 0.886076
26 FNF 0.630435 0.92
27 JHZ 0.630435 0.884615
28 1YF 0.630435 0.92
29 4TG 0.623656 0.92
30 DUD 0.61039 0.957143
31 0DN 0.6 0.833333
32 UFP 0.6 0.905405
33 DT DT DT DT DT 0.582418 0.945205
34 QUH 0.58 0.907895
35 FUH 0.58 0.907895
36 T5A 0.572816 0.841463
37 5HU 0.571429 0.971831
38 BRU 0.571429 0.905405
39 FDM 0.564103 0.918919
40 NYM 0.564103 0.958333
41 5IU 0.564103 0.905405
42 DT DT PST 0.56383 0.881579
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 TXS 0.538462 0.789474
49 YYY 0.536585 0.891892
50 T3S 0.525 0.789474
51 BVP 0.52381 0.944444
52 ABT 0.521739 0.884615
53 DT DT DT 0.511364 0.878378
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 TPE 0.5 0.894737
59 DT ME6 DT 0.5 0.87013
60 T4K 0.5 0.853659
61 2DT 0.5 0.957747
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 UMP 0.469136 0.942857
67 DU 0.469136 0.942857
68 8GD 0.467391 0.829268
69 WMJ 0.452632 0.761905
70 D4T 0.449438 0.928571
71 DUP 0.449438 0.930556
72 6U4 0.447917 0.848101
73 DDN 0.439024 0.942857
74 3DT 0.428571 0.835616
75 UC5 0.425287 0.943662
76 ID2 0.423077 0.8
77 DT MA7 DT 0.420635 0.797619
78 8DG 0.418367 0.829268
79 DUN 0.41573 0.930556
80 DUT MG 0.413043 0.864865
81 5GW 0.410526 0.878378
82 DC 0.406977 0.878378
83 DCM 0.406977 0.878378
84 DT DC 0.405405 0.833333
85 ADS THS THS THS 0.403361 0.767442
86 74W 0.4 0.732558
87 D4M 0.4 0.914286
88 74X 0.4 0.732558
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1H5T; Ligand: DAU; Similar sites found: 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 P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 1H5T; Ligand: DAU; Similar sites found: 19
This union binding pocket(no: 2) in the query (biounit: 1h5t.bio1) has 29 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2YQS UD1 0.0000009743 0.54403 3.41297
2 2OEG UPG 0.000009847 0.48399 3.41297
3 2ICY UPG 0.00009426 0.4491 4.09556
4 1JV1 UD1 0.000004059 0.51897 4.43686
5 1I52 CTP 0.0005627 0.43562 5.08475
6 3OH3 UAD 0.00000382 0.50736 9.21502
7 2ZFZ ARG 0.0136 0.4239 10.1266
8 1FRW GTP 0.01218 0.40888 10.8247
9 1WVC CTP 0.0004111 0.42678 11.9691
10 1JYL CDC 0.001016 0.40307 12.2047
11 1DZK PRZ 0.007773 0.41803 14.6497
12 1YP4 ADQ 0.000000934 0.52982 23.8908
13 4KQL 1SG 0.000001805 0.54815 30.0341
14 1HV9 UD1 0.00000002669 0.54938 30.3754
15 1FWY UD1 0.00000002912 0.54888 30.3754
16 2PA4 UPG 0.00000000004572 0.71153 34.1297
17 4G87 UD1 0.000000007608 0.62509 34.471
18 3JUK UPG 0.00000000003178 0.70423 44.8399
19 4Y7U 2KH 0.00006256 0.46929 47.1861
Pocket No.: 3; Query (leader) PDB : 1H5T; Ligand: TYD; Similar sites found: 21
This union binding pocket(no: 3) in the query (biounit: 1h5t.bio1) has 17 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4MFZ MFK 0.0245 0.40126 2.38908
2 4KQI RBZ 0.02162 0.4076 2.73038
3 1F76 FMN 0.01905 0.40396 3.41297
4 4INB 1F6 0.00677 0.41763 3.42466
5 4ELG 52J 0.01861 0.40446 3.61446
6 2QE0 NAP 0.04537 0.4002 4.09556
7 1LLU NAD 0.02327 0.40933 4.43686
8 5UWS GNP 0.02135 0.4029 4.64135
9 5DI9 GNP 0.02345 0.4009 4.64135
10 4O8A FAD 0.01628 0.41375 4.65793
11 1TIW TFB 0.02715 0.40991 5.31561
12 1TIW FAD 0.02715 0.40991 5.31561
13 2B6N ALA PRO THR 0.006073 0.43158 6.83453
14 1COY FAD 0.01908 0.42054 7.16724
15 4YNU FAD 0.02294 0.41897 7.84983
16 3U4C NDP 0.01125 0.41922 8.53242
17 4JB1 FAD 0.02095 0.42419 8.87372
18 4JB1 NAP 0.02025 0.42419 8.87372
19 2E1A MSE 0.01246 0.40333 9.33333
20 1U3U BNF 0.03376 0.40858 13.6519
21 1U3U NAD 0.03376 0.40858 13.6519
Pocket No.: 4; Query (leader) PDB : 1H5T; Ligand: TYD; Similar sites found: 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 P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 1H5T; Ligand: DAU; Similar sites found: 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 P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 6; Query (leader) PDB : 1H5T; Ligand: TYD; Similar sites found: 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 P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 7; Query (leader) PDB : 1H5T; Ligand: TYD; Similar sites found: 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 P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 8; Query (leader) PDB : 1H5T; Ligand: DAU; Similar sites found: 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 P-value (APoc) PS_Score (APoc) Sequence Similarity
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