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 12 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 4KNZ - CB3 C24 H23 N5 O6 C#CCN(Cc1c....
10 1DNA - CB3 C24 H23 N5 O6 C#CCN(Cc1c....
11 1F4F Ki = 24 uM TP3 C17 H20 N2 O9 S c1cc(ccc1C....
12 1SYN Kd = 0.1 nM F89 C27 H24 N4 O6 CC1=Nc2ccc....
13 1KCE - CB3 C24 H23 N5 O6 C#CCN(Cc1c....
14 1DDU - DDU C9 H12 N2 O4 C[C@@H]1[C....
15 4GEV - CB3 C24 H23 N5 O6 C#CCN(Cc1c....
16 1TLC Kd = 0.076 uM DGP C10 H14 N5 O7 P c1nc2c(n1[....
17 1AIQ - UMP C9 H13 N2 O8 P C1[C@@H]([....
18 1TDU - DUR C9 H12 N2 O5 C1[C@@H]([....
19 1AXW - UMP C9 H13 N2 O8 P C1[C@@H]([....
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: 9
This union binding pocket(no: 1) in the query (biounit: 1f4g.bio1) has 21 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3ZGE ASP 0.006232 0.426 2.65152
2 5I8G 69E 0.01619 0.40582 4.92424
3 4CCW VKC 0.01428 0.40828 6.06061
4 2G30 ALA ALA PHE 0.04068 0.40311 6.20155
5 4WQQ MAN 0.01145 0.42185 6.38298
6 2MSB NAG BMA MAN MAN MAN MAN MAN 0.01258 0.41366 6.95652
7 5CX6 CDP 0.02144 0.40573 8.71212
8 1QKQ MAN 0.009736 0.41063 11.9718
9 5B6D C5P 0.0004037 0.46286 28.7879
Pocket No.: 2; Query (leader) PDB : 1F4G; Ligand: TP4; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 1f4g.bio1) has 21 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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