Receptor
PDB id Resolution Class Description Source Keywords
3THR 2 Å EC: 2.1.1.20 CRYSTAL STRUCTURE OF RAT NATIVE LIVER GLYCINE N-METHYLTRANSF COMPLEXED WITH 5-METHYLTETRAHYDROFOLATE MONOGLUTAMATE RATTUS NORVEGICUS GLYCINE N-METHYLTRANSFERASE GNMT FOLATE METHYLTRANSFERASEBINDING LIVER CYTOSOL TRANSFERASE-TRANSFERASE INHIBITOR C
Ref.: DIFFERENCES IN FOLATE-PROTEIN INTERACTIONS RESULT I DIFFERING INHIBITION OF NATIVE RAT LIVER AND RECOMB GLYCINE N-METHYLTRANSFERASE BY 5-METHYLTETRAHYDROFO BIOCHIM.BIOPHYS.ACTA V.1824 286 2011
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
C2F A:1100;
B:1700;
C:1410;
D:1200;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
submit data
459.456 C20 H25 N7 O6 C[N@@...
TAM A:1500;
C:1600;
D:1400;
Invalid;
Invalid;
Invalid;
none;
none;
none;
submit data
163.215 C7 H17 N O3 C(CO)...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3THR 2 Å EC: 2.1.1.20 CRYSTAL STRUCTURE OF RAT NATIVE LIVER GLYCINE N-METHYLTRANSF COMPLEXED WITH 5-METHYLTETRAHYDROFOLATE MONOGLUTAMATE RATTUS NORVEGICUS GLYCINE N-METHYLTRANSFERASE GNMT FOLATE METHYLTRANSFERASEBINDING LIVER CYTOSOL TRANSFERASE-TRANSFERASE INHIBITOR C
Ref.: DIFFERENCES IN FOLATE-PROTEIN INTERACTIONS RESULT I DIFFERING INHIBITION OF NATIVE RAT LIVER AND RECOMB GLYCINE N-METHYLTRANSFERASE BY 5-METHYLTETRAHYDROFO BIOCHIM.BIOPHYS.ACTA V.1824 286 2011
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 3THR - C2F C20 H25 N7 O6 C[N@@]1[C@....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 3THR - C2F C20 H25 N7 O6 C[N@@]1[C@....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 3THR - C2F C20 H25 N7 O6 C[N@@]1[C@....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: C2F; Similar ligands found: 30
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 FOZ 0.550459 0.957747
9 FON 0.550459 0.957747
10 THF 0.509091 0.905405
11 1YA 0.486726 0.929577
12 FGD 0.476636 0.753425
13 9L9 0.460784 0.819444
14 3TZ 0.456897 0.696203
15 DHF 0.454545 0.887324
16 DZF 0.446429 0.756757
17 GHC 0.446429 0.658537
18 28Z 0.444444 0.75
19 29D 0.444444 0.75
20 29C 0.444444 0.75
21 83A 0.442478 0.74026
22 GUE 0.435897 0.881579
23 GHW 0.428571 0.666667
24 FOL 0.421053 0.77027
25 MHF 0.420168 0.848101
26 LYA 0.414414 0.701299
27 NHS 0.40708 0.712329
28 DDF 0.405172 0.813333
29 21V 0.405172 0.813333
30 TMF 0.403361 0.833333
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3THR; 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: 1) in the query (biounit: 3thr.bio1) has 17 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 3THR; 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: 3thr.bio1) has 9 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 3THR; 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: 3) in the query (biounit: 3thr.bio1) has 7 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 3THR; 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: 4) in the query (biounit: 3thr.bio1) has 19 residues
No: Leader PDB Ligand Sequence Similarity
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