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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 237 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 187 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 4KE 0.558824 0.935484
3 SKT 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 with APoc: 42
This union binding pocket(no: 1) in the query (biounit: 5kju.bio1) has 22 residues
No: Leader PDB Ligand Sequence Similarity
1 5UV1 0FV 1.84758
2 4MC3 28U 2.02312
3 5Z9S BGC 2.07852
4 4KRI 1SH 2.30947
5 2HFU MEV 2.40964
6 3AQT RCO 2.44898
7 4OKZ 3E9 2.46575
8 5F90 LMR 2.5641
9 1EQ2 ADQ 2.58065
10 4LH7 NMN 3.09598
11 4HWS 1B3 3.40633
12 1T7Q 152 3.4642
13 1T7Q COA 3.4642
14 4GQP B40 3.61446
15 5JWP AKG 3.69318
16 4ISS TAR 3.69515
17 4B7E OGA 3.72493
18 3P3N AKG 3.72493
19 2XUM OGA 3.72493
20 1W1A NDG 3.89105
21 6MVU K4V 3.9261
22 3HQP OXL 4.15704
23 3B8I OXL 4.18118
24 2VQ5 HBA 4.47761
25 3CL5 SIO 4.50928
26 1LVG ADP 4.54545
27 2RCU BUJ 4.61894
28 3I7S PYR 4.79452
29 6FHO FAD 5.01253
30 1KR3 113 5.17241
31 5U8U FAD 6.69746
32 1VKF CIT 6.91489
33 4AIA ADK 6.91489
34 3R9V DXC 7.34266
35 3NW7 LGV 7.49186
36 1H2M OGA 9.61539
37 4GGZ BTN 11.3043
38 1H2K OGA 12.1951
39 3BPX SAL 13.5135
40 2RKV ZBA 27.4827
41 2RKV COA 27.4827
42 2Y0I AKG 28.5714
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