Receptor
PDB id Resolution Class Description Source Keywords
1TXR 2 Å EC: 3.4.11.10 X-RAY CRYSTAL STRUCTURE OF BESTATIN BOUND TO AAP VIBRIO PROTEOLYTICUS AMINOPEPTIDASE BESTATIN HYDROLASE
Ref.: SPECTROSCOPIC AND X-RAY CRYSTALLOGRAPHIC CHARACTERIZATION OF BESTATIN BOUND TO THE AMINOPEPTIDASE FROM AEROMONAS (VIBRIO) PROTEOLYTICA. BIOCHEMISTRY V. 43 9620 2004
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
BES A:503;
 Valid;
 none;
 Ki = 18 nM
308.373 C16 H24 N2 O4 CC(C)...
ZN A:501;
A:502;
 Part of Protein;
Part of Protein;
 none;
none;
 submit data
65.409 Zn [Zn+2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1TXR 2 Å EC: 3.4.11.10 X-RAY CRYSTAL STRUCTURE OF BESTATIN BOUND TO AAP VIBRIO PROTEOLYTICUS AMINOPEPTIDASE BESTATIN HYDROLASE
Ref.: SPECTROSCOPIC AND X-RAY CRYSTALLOGRAPHIC CHARACTERIZATION OF BESTATIN BOUND TO THE AMINOPEPTIDASE FROM AEROMONAS (VIBRIO) PROTEOLYTICA. BIOCHEMISTRY V. 43 9620 2004
Members (8)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 1IGB Ki = 0.4 uM IPO C9 H11 I N2 O2 c1cc(ccc1C....
2 1TXR Ki = 18 nM BES C16 H24 N2 O4 CC(C)C[C@@....
3 3VH9 Ki = 0.58 uM HQY C9 H7 N O c1cc2cccnc....
4 1CP6 Ki = 10 uM BUB C4 H11 B O2 B(CCCC)(O)....
5 1FT7 Ki = 6.6 uM PLU C5 H14 N O3 P CC(C)C[C@H....
6 3B3C Ki = 105 uM PLU C5 H14 N O3 P CC(C)C[C@H....
7 2IQ6 - LEU LEU LEU n/a n/a
8 3B7I Ki = 65 uM LEU C6 H13 N O2 CC(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 1 families.
1 1IGB Ki = 0.4 uM IPO C9 H11 I N2 O2 c1cc(ccc1C....
2 1TXR Ki = 18 nM BES C16 H24 N2 O4 CC(C)C[C@@....
3 3VH9 Ki = 0.58 uM HQY C9 H7 N O c1cc2cccnc....
4 1CP6 Ki = 10 uM BUB C4 H11 B O2 B(CCCC)(O)....
5 1FT7 Ki = 6.6 uM PLU C5 H14 N O3 P CC(C)C[C@H....
6 3B3C Ki = 105 uM PLU C5 H14 N O3 P CC(C)C[C@H....
7 2IQ6 - LEU LEU LEU n/a n/a
8 3B7I Ki = 65 uM LEU C6 H13 N O2 CC(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 1 families.
1 1IGB Ki = 0.4 uM IPO C9 H11 I N2 O2 c1cc(ccc1C....
2 1TXR Ki = 18 nM BES C16 H24 N2 O4 CC(C)C[C@@....
3 3VH9 Ki = 0.58 uM HQY C9 H7 N O c1cc2cccnc....
4 1CP6 Ki = 10 uM BUB C4 H11 B O2 B(CCCC)(O)....
5 1FT7 Ki = 6.6 uM PLU C5 H14 N O3 P CC(C)C[C@H....
6 3B3C Ki = 105 uM PLU C5 H14 N O3 P CC(C)C[C@H....
7 2IQ6 - LEU LEU LEU n/a n/a
8 3B7I Ki = 65 uM LEU C6 H13 N O2 CC(C)C[C@@....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: BES; Similar ligands found: 13
No: Ligand ECFP6 Tc MDL keys Tc
1 BES 1 1
2 D50 0.731343 0.829787
3 D66 0.704918 0.886364
4 PHE LEU 0.484848 0.756098
5 002 0.481013 0.68
6 ALA PHE 0.460317 0.658537
7 ING 0.433333 0.636364
8 ACE LEU PHE 0.428571 0.72093
9 LEU SER PRO ASP SER PHE LEU ASN ASP 0.421053 0.755556
10 ALA LEU ASP LEU PHE 0.421053 0.767442
11 SFK 0.41791 0.697674
12 7K0 0.411765 0.616667
13 BWX 0.410959 0.756098
Similar Ligands (3D)
Ligand no: 1; Ligand: BES; Similar ligands found: 1
No: Ligand Similarity coefficient
1 N4N 0.8537
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1TXR; Ligand: BES; 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: 1txr.bio1) has 26 residues
No: Leader PDB Ligand Sequence Similarity
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