Receptor
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
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
TRP C:401;
D:401;
A:401;
B:401;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
ic50 = 1400 uM
204.225 C11 H12 N2 O2 c1ccc...
NA C:402;
D:402;
B:402;
C:403;
A:402;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
none;
none;
submit data
22.99 Na [Na+]
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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: TRP; Similar ligands found: 29
No: Ligand ECFP6 Tc MDL keys Tc
1 DTR 1 1
2 TRP 1 1
3 LTN 0.765957 0.777778
4 TR7 0.666667 0.833333
5 3IL 0.666667 0.75
6 4Z9 0.666667 0.75
7 FT6 0.561404 0.888889
8 IAC 0.538462 0.787879
9 TSR 0.529412 0.722222
10 IOP 0.518519 0.764706
11 R59 0.515152 0.72093
12 R38 0.515152 0.72093
13 3IB 0.491228 0.742857
14 ITW 0.491228 0.694444
15 IAD 0.484375 0.738095
16 TRP GLY 0.476923 0.704545
17 TSS 0.471698 0.666667
18 CTE 0.467742 0.888889
19 DTE 0.467742 0.888889
20 IAV 0.461538 0.738095
21 IAG 0.459016 0.738095
22 LYS TRP 0.432432 0.673913
23 78U 0.42623 0.794118
24 0ZN 0.421687 0.673913
25 4OG 0.416667 0.8
26 X95 0.411765 0.680851
27 LSW 0.411765 0.680851
28 ASP TRP ASN 0.405063 0.673913
29 GLU ASP ASN ASP TRP ASN 0.405063 0.673913
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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