Receptor
PDB id Resolution Class Description Source Keywords
4O1F 1.8 Å EC: 7.-.-.- STRUCTURE OF A METHYLTRANSFERASE COMPONENT IN COMPLEX WITH T INVOLVED IN O-DEMETHYLATION DESULFITOBACTERIUM HAFNIENSE TIM BARREL METHYLTRANSFERASE THF/MTHF DCB-2 TRANSFERASE
Ref.: STRUCTURES OF THE METHYLTRANSFERASE COMPONENT OF DESULFITOBACTERIUM HAFNIENSE DCB-2 O-DEMETHYLASE SH ON METHYLTETRAHYDROFOLATE FORMATION ACTA CRYSTALLOGR.,SECT.D V. 71 1900 2015
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
THG B:4000;
A:3000;
Valid;
Valid;
none;
none;
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445.429 C19 H23 N7 O6 c1cc(...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4O1F 1.8 Å EC: 7.-.-.- STRUCTURE OF A METHYLTRANSFERASE COMPONENT IN COMPLEX WITH T INVOLVED IN O-DEMETHYLATION DESULFITOBACTERIUM HAFNIENSE TIM BARREL METHYLTRANSFERASE THF/MTHF DCB-2 TRANSFERASE
Ref.: STRUCTURES OF THE METHYLTRANSFERASE COMPONENT OF DESULFITOBACTERIUM HAFNIENSE DCB-2 O-DEMETHYLASE SH ON METHYLTETRAHYDROFOLATE FORMATION ACTA CRYSTALLOGR.,SECT.D V. 71 1900 2015
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 319 families.
1 4O1E - C2F C20 H25 N7 O6 C[N@@]1[C@....
2 4O1F - THG C19 H23 N7 O6 c1cc(ccc1C....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 271 families.
1 4O1E - C2F C20 H25 N7 O6 C[N@@]1[C@....
2 4O1F - THG C19 H23 N7 O6 c1cc(ccc1C....
50% Homology Family (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 212 families.
1 4O1E - C2F C20 H25 N7 O6 C[N@@]1[C@....
2 4O1F - THG C19 H23 N7 O6 c1cc(ccc1C....
3 2OGY Kd = 33.2 uM C2F C20 H25 N7 O6 C[N@@]1[C@....
4 2E7F Kd = 0.79 uM C2F C20 H25 N7 O6 C[N@@]1[C@....
5 2YCJ - C2F C20 H25 N7 O6 C[N@@]1[C@....
6 2YCK - THG C19 H23 N7 O6 c1cc(ccc1C....
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 : 4O1F; 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: 4o1f.bio1) has 16 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 4O1F; 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: 4o1f.bio1) has 17 residues
No: Leader PDB Ligand Sequence Similarity
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