Receptor
PDB id Resolution Class Description Source Keywords
4PAB 1.85 Å EC: 1.5.8.4 CRYSTAL STRUCTURE OF THE PRECURSOR FORM OF RAT DMGDH COMPLEX TETRAHYDROFOLATE RATTUS NORVEGICUS DIMETHYLGLYCINE DEHYDROGENASE RAT TETRAHYDROFOLATE OXIDOR
Ref.: FOLATE IN DEMETHYLATION: THE CRYSTAL STRUCTURE OF T DIMETHYLGLYCINE DEHYDROGENASE COMPLEXED WITH TETRAHYDROFOLATE. BIOCHEM.BIOPHYS.RES.COMMUN. V. 449 392 2014
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
SCN B:906;
A:906;
B:905;
A:904;
B:904;
B:903;
A:905;
A:903;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
58.082 C N S C(#N)...
FAD B:901;
A:901;
Invalid;
Invalid;
none;
none;
submit data
785.55 C27 H33 N9 O15 P2 Cc1cc...
THG A:902;
B:902;
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
4PAB 1.85 Å EC: 1.5.8.4 CRYSTAL STRUCTURE OF THE PRECURSOR FORM OF RAT DMGDH COMPLEX TETRAHYDROFOLATE RATTUS NORVEGICUS DIMETHYLGLYCINE DEHYDROGENASE RAT TETRAHYDROFOLATE OXIDOR
Ref.: FOLATE IN DEMETHYLATION: THE CRYSTAL STRUCTURE OF T DIMETHYLGLYCINE DEHYDROGENASE COMPLEXED WITH TETRAHYDROFOLATE. BIOCHEM.BIOPHYS.RES.COMMUN. V. 449 392 2014
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 4PAB - THG C19 H23 N7 O6 c1cc(ccc1C....
2 4PAA - 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 1 families.
1 4PAB - THG C19 H23 N7 O6 c1cc(ccc1C....
2 4PAA - THG C19 H23 N7 O6 c1cc(ccc1C....
50% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 4PAB - THG C19 H23 N7 O6 c1cc(ccc1C....
2 4PAA - THG C19 H23 N7 O6 c1cc(ccc1C....
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 28Z 0.452174 0.838235
16 29D 0.452174 0.838235
17 29C 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 DXY 0.401786 0.777778
24 DXZ 0.401786 0.777778
25 DDF 0.4 0.910448
26 21V 0.4 0.910448
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4PAB; 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: 4pab.bio1) has 19 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 4PAB; 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: 4pab.bio2) has 20 residues
No: Leader PDB Ligand Sequence Similarity
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