Receptor
PDB id Resolution Class Description Source Keywords
5IXJ 1.54 Å EC: 4.2.1.20 TRYPTOPHAN SYNTHASE BETA-SUBUNIT FROM PYROCOCCUS FURIOSUS WI THREONINE NON-COVALENTLY BOUND IN THE ACTIVE SITE PYROCOCCUS FURIOSUS (STRAIN ATCC 435873638 / JCM 8422 / VC1) SUBSTRATE ANALOG LYASE PLP FOLD-TYPE II
Ref.: SYNTHESIS OF BETA-BRANCHED TRYPTOPHAN ANALOGUES USI ENGINEERED SUBUNIT OF TRYPTOPHAN SYNTHASE. J.AM.CHEM.SOC. V. 138 8388 2016
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
NA B:402;
C:402;
D:402;
A:402;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
none;
submit data
22.99 Na [Na+]
THR D:401;
A:401;
B:401;
C:401;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
submit data
119.119 C4 H9 N O3 C[C@H...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
6AMI 1.97 Å EC: 4.2.1.20 ENGINEERED TRYPTOPHAN SYNTHASE B-SUBUNIT FROM PYROCOCCUS FUR PFTRPB4D11 WITH TRP NON-COVALENTLY BOUND PYROCOCCUS FURIOSUS (STRAIN ATCC 435873638 / JCM 8422 / VC1) PLP TYPE II TRYPTOPHAN SYNTHASE ENGINEERED ALLOSTERY BIOPROTEIN
Ref.: DIRECTED EVOLUTION MIMICS ALLOSTERIC ACTIVATION BY TUNING OF THE CONFORMATIONAL ENSEMBLE. J. AM. CHEM. SOC. V. 140 7256 2018
Members (8)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 7 families.
1 6AMI ic50 = 1400 uM TRP C11 H12 N2 O2 c1ccc2c(c1....
2 5DW3 - TRP C11 H12 N2 O2 c1ccc2c(c1....
3 6AM9 - 0JO C11 H13 N2 O7 P Cc1c(c(c(c....
4 5T6M - 78U C12 H14 N2 O2 C[C@@H](c1....
5 6AMH - PLS C11 H17 N2 O8 P Cc1c(c(c(c....
6 5DW0 - PLS C11 H17 N2 O8 P Cc1c(c(c(c....
7 5IXJ - THR C4 H9 N O3 C[C@H]([C@....
8 6CUT - FEJ C14 H21 N2 O8 P Cc1c(c(c(c....
70% Homology Family (8)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 6AMI ic50 = 1400 uM TRP C11 H12 N2 O2 c1ccc2c(c1....
2 5DW3 - TRP C11 H12 N2 O2 c1ccc2c(c1....
3 6AM9 - 0JO C11 H13 N2 O7 P Cc1c(c(c(c....
4 5T6M - 78U C12 H14 N2 O2 C[C@@H](c1....
5 6AMH - PLS C11 H17 N2 O8 P Cc1c(c(c(c....
6 5DW0 - PLS C11 H17 N2 O8 P Cc1c(c(c(c....
7 5IXJ - THR C4 H9 N O3 C[C@H]([C@....
8 6CUT - FEJ C14 H21 N2 O8 P Cc1c(c(c(c....
50% Homology Family (8)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 6AMI ic50 = 1400 uM TRP C11 H12 N2 O2 c1ccc2c(c1....
2 5DW3 - TRP C11 H12 N2 O2 c1ccc2c(c1....
3 6AM9 - 0JO C11 H13 N2 O7 P Cc1c(c(c(c....
4 5T6M - 78U C12 H14 N2 O2 C[C@@H](c1....
5 6AMH - PLS C11 H17 N2 O8 P Cc1c(c(c(c....
6 5DW0 - PLS C11 H17 N2 O8 P Cc1c(c(c(c....
7 5IXJ - THR C4 H9 N O3 C[C@H]([C@....
8 6CUT - FEJ C14 H21 N2 O8 P Cc1c(c(c(c....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: THR; Similar ligands found: 13
No: Ligand ECFP6 Tc MDL keys Tc
1 THR 1 1
2 ALO 1 1
3 VAL 0.65 0.714286
4 DAL 0.578947 0.789474
5 ALA 0.578947 0.789474
6 VAH 0.541667 0.76
7 ILE 0.541667 0.6
8 HGY 0.526316 0.625
9 AHB 0.5 0.6
10 AKB 0.434783 0.857143
11 DBB 0.434783 0.625
12 ABA 0.434783 0.625
13 LFC 0.407407 0.619048
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 6AMI; Ligand: TRP; 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: 6ami.bio1) has 33 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 6AMI; Ligand: TRP; 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: 6ami.bio1) has 32 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 6AMI; Ligand: TRP; 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: 6ami.bio3) has 32 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 6AMI; Ligand: TRP; 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: 6ami.bio3) has 42 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 6AMI; Ligand: TRP; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 5) in the query (biounit: 6ami.bio4) has 32 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 6; Query (leader) PDB : 6AMI; Ligand: TRP; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 6) in the query (biounit: 6ami.bio4) has 42 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 7; Query (leader) PDB : 6AMI; Ligand: TRP; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 7) in the query (biounit: 6ami.bio4) has 33 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 8; Query (leader) PDB : 6AMI; Ligand: TRP; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 8) in the query (biounit: 6ami.bio4) has 32 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 9; Query (leader) PDB : 6AMI; Ligand: TRP; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 9) in the query (biounit: 6ami.bio2) has 32 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 10; Query (leader) PDB : 6AMI; Ligand: TRP; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 10) in the query (biounit: 6ami.bio2) has 33 residues
No: Leader PDB Ligand Sequence Similarity
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