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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: 21
This union binding pocket(no: 1) in the query (biounit: 2ycj.bio1) has 18 residues
No: Leader PDB Ligand Sequence Similarity
1 1KC7 PPR 2.95203
2 4D52 GXL 2.95203
3 2W92 NGT 4.05904
4 2P4Y C03 4.05904
5 1AJ0 SAN 5.16605
6 1AJ0 PH2 5.16605
7 5BTX CMP 5.47945
8 1EYE PMM 7.14286
9 5A3B APR 9.22509
10 2VEG PMM 10.5096
11 1M5W DXP 11.9342
12 2Y5S 78H 16.6052
13 2XZ9 PYR 16.9742
14 2BMB PMM 18.4502
15 3TL1 JRO 18.8679
16 3H22 B53 20.2952
17 5MWE TCE 20.9877
18 3TYZ XHP 21.0332
19 3TYZ PAB 21.0332
20 6CLV 6MB 29.1513
21 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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