Receptor
PDB id Resolution Class Description Source Keywords
3TFJ 1.6 Å EC: 2.1.2.10 DMSP-DEPENDENT DEMETHYLASE FROM P. UBIQUE - WITH COFACTOR TH CANDIDATUS PELAGIBACTER UBIQUE DEMETHYLASE THF TRANSFERASE
Ref.: STRUCTURES OF DIMETHYLSULFONIOPROPIONATE-DEPENDENT DEMETHYLASE FROM THE MARINE ORGANISM PELAGABACTER U PROTEIN SCI. V. 21 289 2012
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ACT A:371;
B:371;
 Invalid;
Invalid;
 none;
none;
 submit data
59.044 C2 H3 O2 CC(=O...
GOL A:372;
B:372;
 Invalid;
Invalid;
 none;
none;
 submit data
92.094 C3 H8 O3 C(C(C...
NA A:373;
B:373;
 Part of Protein;
Part of Protein;
 none;
none;
 submit data
22.99 Na [Na+]
THG A:370;
B:370;
 Valid;
Valid;
 none;
none;
 submit data
445.429 C19 H23 N7 O6 c1cc(...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3TFJ 1.6 Å EC: 2.1.2.10 DMSP-DEPENDENT DEMETHYLASE FROM P. UBIQUE - WITH COFACTOR TH CANDIDATUS PELAGIBACTER UBIQUE DEMETHYLASE THF TRANSFERASE
Ref.: STRUCTURES OF DIMETHYLSULFONIOPROPIONATE-DEPENDENT DEMETHYLASE FROM THE MARINE ORGANISM PELAGABACTER U PROTEIN SCI. V. 21 289 2012
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 3TFJ - THG C19 H23 N7 O6 c1cc(ccc1C....
2 3TFI - DQY C5 H12 O2 S CS(C)CCC(=....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 3TFJ - THG C19 H23 N7 O6 c1cc(ccc1C....
2 3TFI - DQY C5 H12 O2 S CS(C)CCC(=....
50% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 3TFJ - THG C19 H23 N7 O6 c1cc(ccc1C....
2 3TFI - DQY C5 H12 O2 S CS(C)CCC(=....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: THG; Similar ligands found: 28
No: Ligand ECFP6 Tc MDL keys Tc
1 THG 1 1
2 1YJ 1 1
3 1YA 0.66 0.954545
4 C2F 0.623762 0.887324
5 FFO 0.617647 0.926471
6 FON 0.518182 0.926471
7 THF 0.490909 0.873239
8 9L9 0.484848 0.892308
9 TLL 0.478632 0.863014
10 FGD 0.471698 0.846154
11 MEF 0.469027 0.84
12 DHF 0.462963 1
13 THH 0.455357 0.733333
14 GHC 0.454545 0.684211
15 29C 0.452174 0.838235
16 28Z 0.452174 0.838235
17 3TZ 0.452174 0.774648
18 29D 0.452174 0.838235
19 83A 0.45045 0.826087
20 GHW 0.449541 0.693333
21 GUE 0.431034 0.875
22 FOL 0.428571 0.863636
23 DZF 0.428571 0.848485
24 LYA 0.422018 0.782609
25 DXZ 0.401786 0.777778
26 DXY 0.401786 0.777778
27 DDF 0.4 0.910448
28 21V 0.4 0.910448
Similar Ligands (3D)
Ligand no: 1; Ligand: THG; Similar ligands found: 3
No: Ligand Similarity coefficient
1 MTX 0.9330
2 GPB 0.8987
3 LY3 0.8631
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3TFJ; Ligand: THG; 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: 3tfj.bio1) has 25 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 3TFJ; Ligand: THG; 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: 3tfj.bio1) has 26 residues
No: Leader PDB Ligand Sequence Similarity
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