-->
Receptor
PDB id Resolution Class Description Source Keywords
1JG0 2 Å EC: 2.1.1.45 CRYSTAL STRUCTURE OF ESCHERICHIA COLI THYMIDYLATE SYNTHASE C WITH 2'-DEOXYURIDINE-5'-MONOPHOSPHATE AND N,O-DIDANSYL-L-TY ESCHERICHIA COLI THYMIDYLATE SYNTHASE DIDANSYL TYROSINE TRANSFERASE
Ref.: PREDICTING AND HARNESSING PROTEIN FLEXIBILITY IN TH OF SPECIES-SPECIFIC INHIBITORS OF THYMIDYLATE SYNTH CHEM.BIOL. V. 8 981 2001
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
DDT A:304;
B:306;
Valid;
Valid;
none;
none;
ic50 = 5 uM
647.761 C33 H33 N3 O7 S2 CN(C)...
UMP A:303;
B:305;
Valid;
Valid;
none;
none;
submit data
308.182 C9 H13 N2 O8 P C1[C@...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1JG0 2 Å EC: 2.1.1.45 CRYSTAL STRUCTURE OF ESCHERICHIA COLI THYMIDYLATE SYNTHASE C WITH 2'-DEOXYURIDINE-5'-MONOPHOSPHATE AND N,O-DIDANSYL-L-TY ESCHERICHIA COLI THYMIDYLATE SYNTHASE DIDANSYL TYROSINE TRANSFERASE
Ref.: PREDICTING AND HARNESSING PROTEIN FLEXIBILITY IN TH OF SPECIES-SPECIFIC INHIBITORS OF THYMIDYLATE SYNTH CHEM.BIOL. V. 8 981 2001
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 31 families.
1 1JG0 ic50 = 5 uM DDT C33 H33 N3 O7 S2 CN(C)c1ccc....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 27 families.
1 1JG0 ic50 = 5 uM DDT C33 H33 N3 O7 S2 CN(C)c1ccc....
50% Homology Family (24)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 14 families.
1 1JTU - LYB C35 H42 N8 O15 c1cc(ccc1C....
2 1J3K Ki = 0.037 nM WRA C14 H18 Cl3 N5 O2 CC1(N=C(N=....
3 1J3J Ki = 9.8 nM CP6 C12 H13 Cl N4 CCc1c(c(nc....
4 1J3I Ki = 0.011 nM WRA C14 H18 Cl3 N5 O2 CC1(N=C(N=....
5 1NCE - UMP C9 H13 N2 O8 P C1[C@@H]([....
6 1JTQ - LY3 C20 H21 N9 O4 c1cc(ccc1C....
7 1FWM - CB3 C24 H23 N5 O6 C#CCN(Cc1c....
8 1JG0 ic50 = 5 uM DDT C33 H33 N3 O7 S2 CN(C)c1ccc....
9 1DNA - CB3 C24 H23 N5 O6 C#CCN(Cc1c....
10 1F4F Ki = 24 uM TP3 C17 H20 N2 O9 S c1cc(ccc1C....
11 1SYN Kd = 0.1 nM F89 C27 H24 N4 O6 CC1=Nc2ccc....
12 1KCE - CB3 C24 H23 N5 O6 C#CCN(Cc1c....
13 1DDU - DDU C9 H12 N2 O4 C[C@@H]1[C....
14 4GEV - CB3 C24 H23 N5 O6 C#CCN(Cc1c....
15 1TLC Kd = 0.076 uM DGP C10 H14 N5 O7 P c1nc2c(n1[....
16 1AIQ - UMP C9 H13 N2 O8 P C1[C@@H]([....
17 1TDU - DUR C9 H12 N2 O5 C1[C@@H]([....
18 1AXW - UMP C9 H13 N2 O8 P C1[C@@H]([....
19 6CDZ - UMC C9 H15 N2 O8 P C1CN(C(=O)....
20 1BQ1 - CB3 C24 H23 N5 O6 C#CCN(Cc1c....
21 1KZI - THG C19 H23 N7 O6 c1cc(ccc1C....
22 1ZPR - UMP C9 H13 N2 O8 P C1[C@@H]([....
23 1F4G Ki = 330 nM TP4 C20 H25 N3 O10 S c1cc(ccc1C....
24 1TSD Kd = 0.04 uM UMP C9 H13 N2 O8 P C1[C@@H]([....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: DDT; Similar ligands found: 6
No: Ligand ECFP6 Tc MDL keys Tc
1 DDT 1 1
2 9NF 0.6875 0.897059
3 9NV 0.592593 0.847222
4 9DN 0.580247 0.813333
5 DNS 0.421053 0.802632
6 C4H 0.416667 0.7
Ligand no: 2; Ligand: UMP; Similar ligands found: 52
No: Ligand ECFP6 Tc MDL keys Tc
1 DU 1 1
2 UMP 1 1
3 DUD 0.8 0.985075
4 UC5 0.772727 0.970588
5 DUT 0.753623 0.985075
6 DUN 0.75 0.956522
7 DUP 0.742857 0.956522
8 DUS 0.692308 0.853333
9 DUR 0.683333 0.852941
10 DDN 0.632353 1
11 UFP 0.591549 0.929577
12 TMP 0.583333 0.956522
13 BRU 0.583333 0.929577
14 5HU 0.583333 0.942857
15 UM3 0.57971 0.955224
16 5IU 0.575342 0.929577
17 DC 0.561644 0.928571
18 DCM 0.561644 0.928571
19 BVP 0.531646 0.942857
20 DU DU DU DU BRU DU DU 0.53125 0.864865
21 U 0.527778 0.911765
22 U5P 0.527778 0.911765
23 DDU 0.523077 0.753623
24 UMC 0.520548 0.941176
25 QBT 0.493333 0.927536
26 DUA 0.487805 0.783784
27 DU3 0.487805 0.780822
28 DU4 0.47619 0.76
29 TYD 0.469136 0.942857
30 YYY 0.451219 0.915493
31 UDP 0.45 0.898551
32 TTP 0.447059 0.942857
33 8OG 0.435294 0.835443
34 U3P 0.434211 0.897059
35 UA3 0.434211 0.897059
36 U2P 0.434211 0.884058
37 UTP 0.433735 0.898551
38 44P 0.43038 0.914286
39 DCP 0.430233 0.915493
40 2KH 0.411765 0.873239
41 DUX 0.411765 0.756757
42 UMF 0.410256 0.84507
43 139 0.409091 0.8
44 UPU 0.409091 0.871429
45 URI 0.408451 0.771429
46 TBD 0.406977 0.90411
47 DU DU DU DU BRU DA DU 0.40625 0.771084
48 PUA 0.405172 0.833333
49 UNP 0.402299 0.873239
50 UDX 0.4 0.873239
51 PUP 0.4 0.955882
52 UAD 0.4 0.873239
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1JG0; Ligand: DDT; Similar sites found with APoc: 19
This union binding pocket(no: 1) in the query (biounit: 1jg0.bio1) has 14 residues
No: Leader PDB Ligand Sequence Similarity
1 1NPD NAD 1.13636
2 5JNW 6LJ 1.25786
3 4UDG NDG 1.89394
4 3EYA TDP 1.89394
5 2IHT TPP 2.27273
6 1HDG NAD 2.65152
7 3DR4 G4M 3.0303
8 1Q1R FAD 3.0303
9 4YMH SAH 3.33333
10 1QM5 PLP 3.40909
11 2VYN NAD 3.40909
12 2B4R NAD 3.78788
13 2B4R AES 3.78788
14 1SJD NPG 4.54545
15 3G6K POP 4.92424
16 5EXE 5SR 5.30303
17 3TYZ XHP 5.68182
18 3TYZ PAB 5.68182
19 4DM8 REA 20
Pocket No.: 2; Query (leader) PDB : 1JG0; Ligand: UMP; Similar sites found with APoc: 65
This union binding pocket(no: 2) in the query (biounit: 1jg0.bio1) has 13 residues
No: Leader PDB Ligand Sequence Similarity
1 1UPF URF None
2 1PZM 5GP 0.947867
3 2OGA PGU 1.89394
4 2IHU TP9 2.27273
5 6C0T EE4 2.27273
6 2FXV 5GP 2.57732
7 6FLZ MMA 2.77778
8 2QZS GLC 3.0303
9 2QZS 250 3.0303
10 2QZS ADP 3.0303
11 3DLG GWE 3.0303
12 4KWD JF2 3.0303
13 1EZ0 NAP 3.0303
14 1L1Q 9DA 3.22581
15 2JAP NDP 3.23887
16 2JAH NDP 3.23887
17 6APV 3L4 3.24074
18 2BD0 NAP 3.27869
19 4P86 5GP 3.27869
20 4Z7X 3CX 3.36134
21 1TMO 2MD 3.40909
22 4YDU ADP 3.40909
23 1UMG 2FP 3.40909
24 2CXG GLC GLC 3.78788
25 2QV6 GTP 3.78788
26 2PV7 NAD 3.78788
27 1VPM COA 4.14201
28 5AE2 FAD 4.16667
29 4ZTE 4RL 4.2654
30 1P4A PCP 4.54545
31 4BUY F37 4.58333
32 1W5T ADP 4.92424
33 1W5T ANP 4.92424
34 2D24 XYS XYS 4.92424
35 2VBU CDP 5.14706
36 4OUJ LBT 5.30303
37 1X7D NAD 5.30303
38 6FSG FMN 5.44218
39 2RIF AMP 5.67376
40 3R4S SLB 5.68182
41 4JLS 3ZE 5.92105
42 4HDK 13X 6.06061
43 5JQ1 ZPF 6.2069
44 2GGX NPJ 6.25
45 4WQQ MAN 6.38298
46 3PT9 SAH 6.43939
47 4ZAL 4LR 7.6555
48 4ZAL FNR 7.6555
49 6FCH PRP 7.86517
50 4OWK NGA 7.97101
51 4P83 U5P 8.24176
52 4QRH 0O2 8.57143
53 3UR0 SVR 8.71212
54 4L2I FAD 8.71212
55 1GAR U89 9.90566
56 3X44 PUS 10.241
57 1RC0 KT5 10.5263
58 3JRS A8S 11.5385
59 1QB7 ADE 11.8644
60 5TS5 FAD 13.2576
61 5U23 TQP 14.0152
62 1QHO MAL 15.9091
63 3OFK SAH 19.4444
64 5B6D C5P 28.7879
65 1B5E DCM 32.1138
Pocket No.: 3; Query (leader) PDB : 1JG0; Ligand: DDT; Similar sites found with APoc: 7
This union binding pocket(no: 3) in the query (biounit: 1jg0.bio1) has 15 residues
No: Leader PDB Ligand Sequence Similarity
1 5EEH P9P 1.8617
2 5EEH SAH 1.8617
3 1GQG DCD 1.89394
4 2ZRU FMN 2.65152
5 4AZ6 OAN 2.65152
6 1V25 ANP 4.54545
7 5JM8 ATP 6.43939
Pocket No.: 4; Query (leader) PDB : 1JG0; Ligand: UMP; Similar sites found with APoc: 16
This union binding pocket(no: 4) in the query (biounit: 1jg0.bio1) has 13 residues
No: Leader PDB Ligand Sequence Similarity
1 1QK3 5GP 2.14592
2 5WGR PM7 3.0303
3 3LL5 IP8 3.21285
4 1REO FAD 3.40909
5 2UUU FAD 3.40909
6 2CJF RP4 3.82166
7 1RL4 BL5 4.25532
8 1GEG NAD 4.29688
9 5F1V 3VN 4.54545
10 5WHT SIA GAL 5.07246
11 1NMB NAG NAG BMA MAN MAN MAN MAN 5.7377
12 2B7D C1B 5.92105
13 4ZAC 4LU 6.06061
14 3MYZ TFX 7
15 1MZV AMP 11.4894
16 4RHE FMN 12.4402
APoc FAQ
Feedback