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: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 1jg0.bio1) has 14 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 1JG0; Ligand: UMP; 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: 1jg0.bio1) has 13 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 1JG0; Ligand: DDT; 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: 1jg0.bio1) has 15 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 1JG0; Ligand: UMP; 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: 1jg0.bio1) has 13 residues
No: Leader PDB Ligand Sequence Similarity
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