Receptor
PDB id Resolution Class Description Source Keywords
5KJU 2.44 Å EC: 2.3.1.133 CRYSTAL STRUCTURE OF ARABIDOPSIS THALIANA HCT IN COMPLEX WIT COUMAROYLSHIKIMATE ARABIDOPSIS THALIANA PHENYLPROPANOID METABOLISM BAHD ACYLTRANSFERASE TRANSFERA
Ref.: DYNAMIC CONFORMATIONAL STATES DICTATE SELECTIVITY T NATIVE SUBSTRATE IN A SUBSTRATE-PERMISSIVE ACYLTRAN BIOCHEMISTRY V. 55 6314 2016
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
6TO A:800;
 Valid;
 none;
 submit data
320.294 C16 H16 O7 c1cc(...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5KJU 2.44 Å EC: 2.3.1.133 CRYSTAL STRUCTURE OF ARABIDOPSIS THALIANA HCT IN COMPLEX WIT COUMAROYLSHIKIMATE ARABIDOPSIS THALIANA PHENYLPROPANOID METABOLISM BAHD ACYLTRANSFERASE TRANSFERA
Ref.: DYNAMIC CONFORMATIONAL STATES DICTATE SELECTIVITY T NATIVE SUBSTRATE IN A SUBSTRATE-PERMISSIVE ACYLTRAN BIOCHEMISTRY V. 55 6314 2016
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 5KJU - 6TO C16 H16 O7 c1cc(ccc1/....
70% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 277 families.
1 5KJW - 53C C8 H8 O2 CC(=O)c1cc....
2 5FAN - DHB C7 H6 O4 c1cc(c(cc1....
3 4KEC - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
4 5FAL - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
5 5KJU - 6TO C16 H16 O7 c1cc(ccc1/....
50% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 212 families.
1 5KJW - 53C C8 H8 O2 CC(=O)c1cc....
2 5FAN - DHB C7 H6 O4 c1cc(c(cc1....
3 4KEC - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
4 5FAL - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
5 5KJU - 6TO C16 H16 O7 c1cc(ccc1/....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: 6TO; Similar ligands found: 4
No: Ligand ECFP6 Tc MDL keys Tc
1 6TO 1 1
2 4KE 0.558824 0.935484
3 SKT 0.558824 0.935484
4 S3P 0.421875 0.675
Similar Ligands (3D)
Ligand no: 1; Ligand: 6TO; Similar ligands found: 8
No: Ligand Similarity coefficient
1 CGG 0.8950
2 68Q 0.8743
3 1IR 0.8718
4 AU6 0.8699
5 FZ8 0.8671
6 J4Z 0.8641
7 2ZT 0.8559
8 1IS 0.8555
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5KJU; Ligand: 6TO; 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: 5kju.bio1) has 22 residues
No: Leader PDB Ligand Sequence Similarity
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