Receptor
PDB id Resolution Class Description Source Keywords
6QYQ 2.25 Å EC: 2.1.1.45 CRYSTAL STRUCTURE OF HUMAN THYMIDYLATE SYNTHASE (HTS) VARIAN HOMO SAPIENS HUMAN THYMIDYLATE SYNTHASE FOLATE PATHWAY R175C INTERFACETRANSFERASE
Ref.: STRUCTURAL AND FUNCTIONAL CHARACTERIZATION OF THE H THYMIDYLATE SYNTHASE (HTS) INTERFACE VARIANT R175C, PERSPECTIVES FOR THE DEVELOPMENT OF HTS INHIBITORS. MOLECULES V. 24 2019
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CL B:403;
A:404;
C:403;
C:402;
 Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
 submit data
35.453 Cl [Cl-]
FFO B:402;
D:402;
 Valid;
Valid;
 none;
none;
 submit data
473.439 C20 H23 N7 O7 c1cc(...
SO4 B:401;
C:401;
A:403;
A:402;
A:401;
D:401;
 Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
none;
none;
 submit data
96.063 O4 S [O-]S...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
6QYQ 2.25 Å EC: 2.1.1.45 CRYSTAL STRUCTURE OF HUMAN THYMIDYLATE SYNTHASE (HTS) VARIAN HOMO SAPIENS HUMAN THYMIDYLATE SYNTHASE FOLATE PATHWAY R175C INTERFACETRANSFERASE
Ref.: STRUCTURAL AND FUNCTIONAL CHARACTERIZATION OF THE H THYMIDYLATE SYNTHASE (HTS) INTERFACE VARIANT R175C, PERSPECTIVES FOR THE DEVELOPMENT OF HTS INHIBITORS. MOLECULES V. 24 2019
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 33 families.
1 6QYQ - FFO C20 H23 N7 O7 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 29 families.
1 6QYQ - FFO C20 H23 N7 O7 c1cc(ccc1C....
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 6QYQ - FFO C20 H23 N7 O7 c1cc(ccc1C....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: FFO; Similar ligands found: 27
No: Ligand ECFP6 Tc MDL keys Tc
1 FFO 1 1
2 C2F 0.739583 0.957747
3 FON 0.683168 1
4 THG 0.617647 0.926471
5 1YJ 0.617647 0.926471
6 MEF 0.550459 0.881579
7 TLL 0.530435 0.931507
8 1YA 0.508929 0.970588
9 THF 0.504505 0.943662
10 THH 0.495495 0.8
11 FGD 0.472222 0.785714
12 9L9 0.456311 0.855072
13 DHF 0.45045 0.926471
14 3TZ 0.440678 0.723684
15 83A 0.438596 0.77027
16 GUE 0.432203 0.917808
17 GHC 0.429825 0.6625
18 DZF 0.429825 0.788732
19 FOL 0.429825 0.802817
20 29C 0.428571 0.780822
21 29D 0.428571 0.780822
22 28Z 0.428571 0.780822
23 MHF 0.416667 0.881579
24 GHW 0.412281 0.670886
25 DDF 0.401709 0.847222
26 21V 0.401709 0.847222
27 TMF 0.4 0.866667
Similar Ligands (3D)
Ligand no: 1; Ligand: FFO; Similar ligands found: 1
No: Ligand Similarity coefficient
1 MTX 0.8934
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 6QYQ; Ligand: FFO; 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: 6qyq.bio1) has 15 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 6QYQ; Ligand: FFO; 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: 6qyq.bio2) has 15 residues
No: Leader PDB Ligand Sequence Similarity
APoc FAQ
Feedback