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Receptor
PDB id Resolution Class Description Source Keywords
1F4G 1.75 Å EC: 2.1.1.45 CRYSTAL STRUCTURE OF E. COLI THYMIDYLATE SYNTHASE COMPLEXED 876 ESCHERICHIA COLI CRYSTAL STRUCTURE OF E. COLI THYMIDYLATE SYNTHASE COMPLEXED 876 TRANSFERASE
Ref.: SITE-DIRECTED LIGAND DISCOVERY. PROC.NATL.ACAD.SCI.USA V. 97 9367 2000
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
GOL A:702;
Invalid;
none;
submit data
92.094 C3 H8 O3 C(C(C...
SO4 A:703;
A:704;
A:705;
B:706;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
submit data
96.063 O4 S [O-]S...
TP4 A:601;
B:602;
Valid;
Valid;
none;
none;
Ki = 330 nM
499.492 C20 H25 N3 O10 S c1cc(...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1F4G 1.75 Å EC: 2.1.1.45 CRYSTAL STRUCTURE OF E. COLI THYMIDYLATE SYNTHASE COMPLEXED 876 ESCHERICHIA COLI CRYSTAL STRUCTURE OF E. COLI THYMIDYLATE SYNTHASE COMPLEXED 876 TRANSFERASE
Ref.: SITE-DIRECTED LIGAND DISCOVERY. PROC.NATL.ACAD.SCI.USA V. 97 9367 2000
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 31 families.
1 1F4G Ki = 330 nM TP4 C20 H25 N3 O10 S c1cc(ccc1C....
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 1F4G Ki = 330 nM TP4 C20 H25 N3 O10 S c1cc(ccc1C....
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: TP4; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 TP4 1 1
2 TP3 0.727273 0.942029
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1F4G; Ligand: TP4; Similar sites found with APoc: 15
This union binding pocket(no: 1) in the query (biounit: 1f4g.bio1) has 21 residues
No: Leader PDB Ligand Sequence Similarity
1 6GYT GLY LEU GLY ALY GLY GLY ALA ALY ALA 1.24224
2 5W0E 9U4 1.35135
3 3ZGE ASP 2.65152
4 4L9Z OXL 2.94985
5 5WS9 ATP 4.54545
6 5I8G 69E 4.92424
7 4CCW VKC 6.06061
8 2G30 ALA ALA PHE 6.20155
9 5JQ1 ZPF 6.2069
10 4WQQ MAN 6.38298
11 2MSB NAG BMA MAN MAN MAN MAN MAN 6.95652
12 5YJS SAL 8.33333
13 5CX6 CDP 8.71212
14 5B6D C5P 28.7879
15 1B5E DCM 31.7073
Pocket No.: 2; Query (leader) PDB : 1F4G; Ligand: TP4; Similar sites found with APoc: 3
This union binding pocket(no: 2) in the query (biounit: 1f4g.bio1) has 21 residues
No: Leader PDB Ligand Sequence Similarity
1 2V3V MGD 2.27273
2 4M52 FAD 4.93562
3 2YLD CMO 8.66142
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