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(...
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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 211 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 166 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
Ligand no: 1; Ligand: 6TO; Similar ligands found: 4
No: Ligand ECFP6 Tc MDL keys Tc
1 6TO 1 1
2 SKT 0.558824 0.935484
3 4KE 0.558824 0.935484
4 S3P 0.421875 0.675
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5KJU; Ligand: 6TO; Similar sites found: 24
This union binding pocket(no: 1) in the query (biounit: 5kju.bio1) has 22 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4MC3 28U 0.01293 0.41699 2.02312
2 4KRI 1SH 0.02325 0.406 2.30947
3 2HFU MEV 0.01673 0.41171 2.40964
4 3AQT RCO 0.02491 0.40285 2.44898
5 4OKZ 3E9 0.003625 0.41448 2.46575
6 5F90 LMR 0.02992 0.40124 2.5641
7 4LH7 NMN 0.008226 0.42898 3.09598
8 4GQP B40 0.01946 0.41147 3.61446
9 4ISS TAR 0.01749 0.41022 3.69515
10 2XUM OGA 0.008042 0.42809 3.72493
11 4GJY OGA 0.0226 0.4077 3.82979
12 1W1A NDG 0.02349 0.4031 3.89105
13 3HQP OXL 0.003255 0.42829 4.15704
14 1LVG ADP 0.01735 0.41044 4.54545
15 2RCU BUJ 0.01856 0.4131 4.61894
16 3I7S PYR 0.02999 0.40247 4.79452
17 1KR3 113 0.01144 0.41639 5.17241
18 4AIA ADK 0.01301 0.40568 6.91489
19 3R9V DXC 0.02047 0.41096 7.34266
20 3NW7 LGV 0.0225 0.4029 7.49186
21 4GGZ BTN 0.01758 0.40175 11.3043
22 3BPX SAL 0.02177 0.40522 13.5135
23 2RKV ZBA 0.004161 0.42983 27.4827
24 2RKV COA 0.003682 0.42872 27.4827
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