Receptor
PDB id Resolution Class Description Source Keywords
3O31 1.7 Å NON-ENZYME: OTHER E81Q MUTANT OF MTNAS IN COMPLEX WITH A REACTION INTERMEDIATE METHANOTHERMOBACTER THERMAUTOTROPHICUSDELTA H ROSSMANN FOLD THERMONICOTIANAMINE SYNTHASE BIOSYNTHETIC PR
Ref.: THE CRYSTALLOGRAPHIC STRUCTURE OF THERMONICOTIANAMI SYNTHASE WITH A SYNTHETIC REACTION INTERMEDIATE HIG THE SEQUENTIAL PROCESSING MECHANISM. CHEM.COMMUN.(CAMB.) V. 47 5825 2011
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
3O3 A:1;
B:1;
Valid;
Valid;
none;
none;
submit data
248.233 C9 H16 N2 O6 C(CC(...
BR A:298;
A:299;
A:300;
A:301;
B:298;
B:299;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
submit data
79.904 Br [Br-]
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3FPF 1.66 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF MTNAS IN COMPLEX WITH MTA AND TNA METHANOTHERMOBACTER THERMAUTOTROPHICUSORGANISM_TAXID: 187420 THERMONICOTIANAMINE NICOTIANAMINE BIOSYNTHETIC PROTEIN TR
Ref.: CRYSTALLOGRAPHIC SNAPSHOTS OF ITERATIVE SUBSTRATE TRANSLOCATIONS DURING NICOTIANAMINE SYNTHESIS IN AR PROC.NATL.ACAD.SCI.USA V. 106 16180 2009
Members (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1579 families.
1 3FPF - MTA C11 H15 N5 O3 S CSC[C@@H]1....
2 3FPJ - SAM C15 H22 N6 O5 S C[S@@+](CC....
3 3FPE - TNA C13 H23 N3 O8 C(CC(=O)O)....
4 3FPH - GLU C5 H9 N O4 C(CC(=O)O)....
5 3O31 - 3O3 C9 H16 N2 O6 C(CC(=O)O)....
70% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1312 families.
1 3FPF - MTA C11 H15 N5 O3 S CSC[C@@H]1....
2 3FPJ - SAM C15 H22 N6 O5 S C[S@@+](CC....
3 3FPE - TNA C13 H23 N3 O8 C(CC(=O)O)....
4 3FPH - GLU C5 H9 N O4 C(CC(=O)O)....
5 3O31 - 3O3 C9 H16 N2 O6 C(CC(=O)O)....
50% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1130 families.
1 3FPF - MTA C11 H15 N5 O3 S CSC[C@@H]1....
2 3FPJ - SAM C15 H22 N6 O5 S C[S@@+](CC....
3 3FPE - TNA C13 H23 N3 O8 C(CC(=O)O)....
4 3FPH - GLU C5 H9 N O4 C(CC(=O)O)....
5 3O31 - 3O3 C9 H16 N2 O6 C(CC(=O)O)....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 3O3; Similar ligands found: 16
No: Ligand ECFP6 Tc MDL keys Tc
1 3O3 1 1
2 TNA 0.894737 0.942857
3 SHR 0.681818 0.939394
4 AE5 0.595238 0.885714
5 GLU 0.513514 0.727273
6 DGL 0.513514 0.727273
7 GGL 0.513514 0.727273
8 KSN 0.510638 0.72973
9 O77 0.421053 0.688889
10 NPI 0.418605 0.787879
11 NLG 0.418605 0.605263
12 UN1 0.404762 0.757576
13 11C 0.404762 0.757576
14 NIG 0.4 0.648649
15 DGN 0.4 0.666667
16 GLN 0.4 0.666667
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3FPF; Ligand: MTA; 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: 3fpf.bio1) has 39 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 3FPF; Ligand: TNA; 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: 3fpf.bio1) has 40 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 3FPF; Ligand: TNA; 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: 3fpf.bio1) has 39 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 3FPF; Ligand: MTA; 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: 3fpf.bio1) has 40 residues
No: Leader PDB Ligand Sequence Similarity
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