Receptor
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
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
C2F A:3000;
Valid;
none;
submit data
459.456 C20 H25 N7 O6 C[N@@...
GOL A:1268;
A:1269;
A:1270;
Invalid;
Invalid;
Invalid;
none;
none;
none;
submit data
92.094 C3 H8 O3 C(C(C...
SO4 A:1264;
A:1265;
A:1266;
A:1267;
A:1271;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
submit data
96.063 O4 S [O-]S...
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 269 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 237 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 187 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
Ligand no: 1; Ligand: C2F; Similar ligands found: 27
No: Ligand ECFP6 Tc MDL keys Tc
1 C2F 1 1
2 FFO 0.739583 0.957747
3 TLL 0.635514 0.972603
4 THG 0.623762 0.887324
5 1YJ 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 9L9 0.460784 0.819444
12 3TZ 0.456897 0.696203
13 DHF 0.454545 0.887324
14 GHC 0.446429 0.658537
15 DZF 0.446429 0.756757
16 29C 0.444444 0.75
17 29D 0.444444 0.75
18 28Z 0.444444 0.75
19 83A 0.442478 0.74026
20 GHW 0.428571 0.666667
21 FOL 0.421053 0.77027
22 MHF 0.420168 0.848101
23 LYA 0.414414 0.701299
24 NHS 0.40708 0.712329
25 DDF 0.405172 0.813333
26 21V 0.405172 0.813333
27 TMF 0.403361 0.833333
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: 1
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
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
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