Receptor
PDB id Resolution Class Description Source Keywords
6sjr 1.75 Å EC: 2.1.1.86 METHYLTRANSFERASE OF THE MTGA N227A MUTANT FROM DESULFITOBAC HAFNIENSE IN COMPLEX WITH TETRAHYDROFOLATE DESULFITOBACTERIUM HAFNIENSE DCB-2 ANAEROBIC BACTERIA GLYCINE BETAINE METABOLISM METHYL TRANSCOBALAMIN TETRAHYDROFOLATE TRANSFERASE
Ref.: STRUCTURES IN TETRAHYDROFOLATE METHYLATION IN DESULFITOBACTERIAL GLYCINE BETAINE METABOLISM AT AT RESOLUTION. CHEMBIOCHEM V. 21 776 2020
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
GOL A:903;
A:905;
B:902;
A:904;
A:902;
 Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
none;
 submit data
92.094 C3 H8 O3 C(C(C...
THH A:901;
B:901;
 Valid;
Valid;
 Atoms found LESS than expected: % Diff = 0.606;
Atoms found LESS than expected: % Diff = 0.606;
 submit data
459.456 C20 H25 N7 O6 CN1c2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
6SJ8 1.35 Å EC: 2.1.1.86 METHYLTRANSFERASE MTGA FROM DESULFITOBACTERIUM HAFNIENSE IN WITH TETRAHYDROFOLATE DESULFITOBACTERIUM HAFNIENSE DCB-2 ANAEROBIC BACTERIA GLYCINE BETAINE METABOLISM METHYL TRANSCOBALAMIN TETRAHYDROFOLATE TRANSFERASE
Ref.: STRUCTURES IN TETRAHYDROFOLATE METHYLATION IN DESULFITOBACTERIAL GLYCINE BETAINE METABOLISM AT AT RESOLUTION. CHEMBIOCHEM V. 21 776 2020
Members (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 6SJN - THH C20 H25 N7 O6 CN1c2c(nc(....
2 6SJO - THH C20 H25 N7 O6 CN1c2c(nc(....
3 6SK4 - THH C20 H25 N7 O6 CN1c2c(nc(....
4 6SJS - THH C20 H25 N7 O6 CN1c2c(nc(....
5 6SJ8 - 44V C7 H11 N5 O C[C@H]1CNC....
6 6SJR - THH C20 H25 N7 O6 CN1c2c(nc(....
70% Homology Family (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 6SJN - THH C20 H25 N7 O6 CN1c2c(nc(....
2 6SJO - THH C20 H25 N7 O6 CN1c2c(nc(....
3 6SK4 - THH C20 H25 N7 O6 CN1c2c(nc(....
4 6SJS - THH C20 H25 N7 O6 CN1c2c(nc(....
5 6SJ8 - 44V C7 H11 N5 O C[C@H]1CNC....
6 6SJR - THH C20 H25 N7 O6 CN1c2c(nc(....
50% Homology Family (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 6SJN - THH C20 H25 N7 O6 CN1c2c(nc(....
2 6SJO - THH C20 H25 N7 O6 CN1c2c(nc(....
3 6SK4 - THH C20 H25 N7 O6 CN1c2c(nc(....
4 6SJS - THH C20 H25 N7 O6 CN1c2c(nc(....
5 6SJ8 - 44V C7 H11 N5 O C[C@H]1CNC....
6 6SJR - THH C20 H25 N7 O6 CN1c2c(nc(....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: THH; Similar ligands found: 12
No: Ligand ECFP6 Tc MDL keys Tc
1 THH 1 1
2 C2F 0.571429 0.84
3 L34 0.551402 0.888889
4 TLL 0.526316 0.818182
5 FFO 0.495495 0.8
6 FON 0.486726 0.8
7 L24 0.477064 0.828571
8 1YJ 0.455357 0.733333
9 THG 0.455357 0.733333
10 THF 0.447368 0.75641
11 L37 0.432692 0.811594
12 04J 0.431193 0.820895
Similar Ligands (3D)
Ligand no: 1; Ligand: THH; Similar ligands found: 0
No: Ligand Similarity coefficient
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 6SJ8; Ligand: 44V; 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: 6sj8.bio1) has 23 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 6SJ8; Ligand: 44V; 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: 6sj8.bio1) has 24 residues
No: Leader PDB Ligand Sequence Similarity
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