Receptor
PDB id Resolution Class Description Source Keywords
2YCK 2.15 Å EC: 2.-.-.- METHYLTRANSFERASE BOUND WITH TETRAHYDROFOLATE CARBOXYDOTHERMUS HYDROGENOFORMANS TRANSFERASE TIM-BARREL VITAMIN B12
Ref.: STRUCTURAL BASIS FOR ELECTRON AND METHYL-GROUP TRAN A METHYLTRANSFERASE SYSTEM OPERATING IN THE REDUCTI ACETYL-COA PATHWAY J.MOL.BIOL. V. 411 96 2011
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
GOL X:1271;
Invalid;
none;
submit data
92.094 C3 H8 O3 C(C(C...
SO4 X:1264;
X:1265;
X:1266;
X:1267;
X:1268;
X:1269;
X:1270;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
none;
submit data
96.063 O4 S [O-]S...
THG X:7216;
Valid;
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
2YCJ 1.96 Å EC: 2.-.-.- METHYLTRANSFERASE BOUND WITH METHYLTETRAHYDROFOLATE CARBOXYDOTHERMUS HYDROGENOFORMANS TRANSFERASE
Ref.: STRUCTURAL BASIS FOR ELECTRON AND METHYL-GROUP TRAN A METHYLTRANSFERASE SYSTEM OPERATING IN THE REDUCTI ACETYL-COA PATHWAY J.MOL.BIOL. V. 411 96 2011
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 313 families.
1 2YCJ - C2F C20 H25 N7 O6 C[N@@]1[C@....
2 2YCK - THG C19 H23 N7 O6 c1cc(ccc1C....
70% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 277 families.
1 2OGY Kd = 33.2 uM C2F C20 H25 N7 O6 C[N@@]1[C@....
2 2E7F Kd = 0.79 uM C2F C20 H25 N7 O6 C[N@@]1[C@....
3 2YCJ - C2F C20 H25 N7 O6 C[N@@]1[C@....
4 2YCK - 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 : 2YCJ; Ligand: C2F; Similar sites found with APoc: 2
This union binding pocket(no: 1) in the query (biounit: 2ycj.bio1) has 18 residues
No: Leader PDB Ligand Sequence Similarity
1 5VOP C2F 45.3875
2 5VOP C2F 45.3875
Pocket No.: 2; Query (leader) PDB : 2YCJ; Ligand: C2F; 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: 2ycj.bio1) has 18 residues
No: Leader PDB Ligand Sequence Similarity
APoc FAQ
Feedback