Receptor
PDB id Resolution Class Description Source Keywords
1XR2 2.35 Å EC: 2.1.1.14 CRYSTAL STRUCTURE OF OXIDIZED T. MARITIMA COBALAMIN-INDEPEND METHIONINE SYNTHASE COMPLEXED WITH METHYLTETRAHYDROFOLATE THERMOTOGA MARITIMA TIM BARREL ZINC HOMOCYSTEINE METHYLTETRAHYDROFOLATE TRAN
Ref.: COBALAMIN-INDEPENDENT METHIONINE SYNTHASE (METE): A FACE-TO-FACE DOUBLE BARREL THAT EVOLVED BY GENE DUP PLOS BIOL. V. 3 E31 2005
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
C2F A:1200;
B:1201;
Valid;
Valid;
none;
none;
submit data
459.456 C20 H25 N7 O6 C[N@@...
MRY A:1205;
B:1204;
Valid;
Valid;
none;
none;
submit data
122.12 C4 H10 O4 C([C@...
SO4 A:1202;
B:1203;
Invalid;
Invalid;
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
3BQ5 2 Å EC: 2.1.1.14 CRYSTAL STRUCTURE OF T. MARITIMA COBALAMIN-INDEPENDENT METHIONINE SYNTHASE COMPLEXED WITH ZN2+ AND HOMOCYSTEINE ( MONOCLINIC) THERMOTOGA MARITIMA METE TRANSFERASE TIM BARREL HOMOCYSTEINE ZINC ZINC INVERSION AMINO-ACID BIOSYNTHESIS METAL-BINDING METHIONINE BIOSYNTHESIS METHYLTRANSFERASE
Ref.: METAL ACTIVE SITE ELASTICITY LINKED TO ACTIVATION OF HOMOCYSTEINE IN METHIONINE SYNTHASES. PROC.NATL.ACAD.SCI.USA V. 105 3286 2008
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 1XDJ - HCS C4 H9 N O2 S C(CS)[C@@H....
2 3BQ5 - HCS C4 H9 N O2 S C(CS)[C@@H....
3 1XR2 - MRY C4 H10 O4 C([C@H]([C....
70% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 1XDJ - HCS C4 H9 N O2 S C(CS)[C@@H....
2 3BQ5 - HCS C4 H9 N O2 S C(CS)[C@@H....
3 1XR2 - MRY C4 H10 O4 C([C@H]([C....
50% Homology Family (10)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 1U1J - MET C5 H11 N O2 S CSCC[C@@H]....
2 4L6H ic50 = 4 mM MTX C20 H22 N8 O5 CN(Cc1cnc2....
3 4L61 - MET C5 H11 N O2 S CSCC[C@@H]....
4 4L64 - C2F C20 H25 N7 O6 C[N@@]1[C@....
5 4L5Z - HCS C4 H9 N O2 S C(CS)[C@@H....
6 4L6O - GLN C5 H10 N2 O3 C(CC(=O)N)....
7 4L65 - MET C5 H11 N O2 S CSCC[C@@H]....
8 1XDJ - HCS C4 H9 N O2 S C(CS)[C@@H....
9 3BQ5 - HCS C4 H9 N O2 S C(CS)[C@@H....
10 1XR2 - MRY C4 H10 O4 C([C@H]([C....
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
Ligand no: 2; Ligand: MRY; Similar ligands found: 8
No: Ligand ECFP6 Tc MDL keys Tc
1 DTL 1 1
2 MRY 1 1
3 03W 0.615385 0.791667
4 SOR 0.533333 0.954545
5 RB0 0.533333 0.913043
6 XYL 0.533333 0.913043
7 MTL 0.533333 0.954545
8 GOL 0.5 0.863636
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3BQ5; Ligand: HCS; 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: 3bq5.bio1) has 35 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 3BQ5; Ligand: HCS; 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: 3bq5.bio2) has 37 residues
No: Leader PDB Ligand Sequence Similarity
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