Receptor
PDB id Resolution Class Description Source Keywords
4O1E 1.61 Å EC: 7.-.-.- STRUCTURE OF A METHYLTRANSFERASE COMPONENT IN COMPLEX WITH M INVOLVED IN O-DEMETHYLATION DESULFITOBACTERIUM HAFNIENSE TIM BARREL METHYLTRANSFERASE THF/MTHF 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
C2F A:3000;
B:4000;
 Valid;
Valid;
 none;
none;
 submit data
459.456 C20 H25 N7 O6 C[N@@...
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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: C2F; Similar ligands found: 29
No: Ligand ECFP6 Tc MDL keys Tc
1 C2F 1 1
2 FFO 0.739583 0.957747
3 TLL 0.635514 0.972603
4 1YJ 0.623762 0.887324
5 THG 0.623762 0.887324
6 THH 0.571429 0.84
7 MEF 0.555556 0.848101
8 FON 0.550459 0.957747
9 THF 0.509091 0.905405
10 1YA 0.486726 0.929577
11 FGD 0.476636 0.753425
12 9L9 0.460784 0.819444
13 3TZ 0.456897 0.696203
14 DHF 0.454545 0.887324
15 GHC 0.446429 0.658537
16 DZF 0.446429 0.756757
17 29C 0.444444 0.75
18 29D 0.444444 0.75
19 28Z 0.444444 0.75
20 83A 0.442478 0.74026
21 GUE 0.435897 0.881579
22 GHW 0.428571 0.666667
23 FOL 0.421053 0.77027
24 MHF 0.420168 0.848101
25 LYA 0.414414 0.701299
26 NHS 0.40708 0.712329
27 DDF 0.405172 0.813333
28 21V 0.405172 0.813333
29 TMF 0.403361 0.833333
Similar Ligands (3D)
Ligand no: 1; Ligand: C2F; 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 : 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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