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
Ligand no: 1; Ligand: THG; Similar ligands found: 26
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 MEF 0.469027 0.84
11 DHF 0.462963 1
12 THH 0.455357 0.733333
13 GHC 0.454545 0.684211
14 3TZ 0.452174 0.774648
15 29C 0.452174 0.838235
16 29D 0.452174 0.838235
17 28Z 0.452174 0.838235
18 83A 0.45045 0.826087
19 GHW 0.449541 0.693333
20 FOL 0.428571 0.863636
21 DZF 0.428571 0.848485
22 LYA 0.422018 0.782609
23 DXZ 0.401786 0.777778
24 DXY 0.401786 0.777778
25 21V 0.4 0.910448
26 DDF 0.4 0.910448
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3TFJ; Ligand: THG; Similar sites found: 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 P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 3TFJ; Ligand: THG; Similar sites found: 12
This union binding pocket(no: 2) in the query (biounit: 3tfj.bio1) has 26 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3NZ1 3NY 0.01637 0.41102 2.29885
2 5T96 79J 0.03044 0.40465 3.80117
3 5MUA GAL 0.02304 0.4061 4.06504
4 5XVQ 8GC 0.02861 0.40966 4.60705
5 5XVK 8GC 0.02457 0.41347 4.92958
6 4XLI 1N1 0.01566 0.40303 5.97015
7 4RDL FUC GAL NDG FUC 0.03135 0.4042 10.3896
8 4Q5H ANP 0.01075 0.40373 14.4737
9 5X1M THG 0.0002733 0.46005 30.8943
10 5X1M DHB 0.0002811 0.45802 30.8943
11 1PJ6 FOL 0.000001595 0.51499 36.5854
12 4PAB THG 0.000001142 0.49749 41.1924
Feedback