Receptor
PDB id Resolution Class Description Source Keywords
2IQ6 2 Å EC: 3.4.11.10 CRYSTAL STRUCTURE OF THE AMINOPEPTIDASE FROM VIBRIO PROTEOLY COMPLEXATION WITH LEUCYL-LEUCYL-LEUCINE. VIBRIO PROTEOLYTICUS AMINOPEPTIDASE HYDROLASE METALLOPROTEIN METALLOHYDROLASEPEPTIDASE METALLOPROTEINASE ZINC PROTEASE EXOPEPTIDASE
Ref.: EXPERIMENTAL EVIDENCE FOR A METALLOHYDROLASE MECHAN WHICH THE NUCLEOPHILE IS NOT DELIVERED BY A METAL I SPECTROKINETIC AND STRUCTURAL STUDIES OF AMINOPEPTI VIBRIO PROTEOLYTICUS BIOCHEM.J. V. 403 527 2007
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
LEU LEU LEU B:294;
Valid;
none;
submit data
357.495 n/a O=C([...
ZN A:292;
A:293;
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: LEU LEU LEU; Similar ligands found: 12
No: Ligand ECFP6 Tc MDL keys Tc
1 LEU LEU LEU 1 1
2 ALA LEU ALA LEU 0.576923 1
3 LEU LYS THR LYS LEU LEU 0.567164 0.711111
4 ALA LEU 0.533333 0.90625
5 LYS LEU LYS 0.517241 0.8
6 GLU ASP LEU 0.508772 0.888889
7 LYS THR LYS LEU LEU 0.471429 0.711111
8 LYS ASN LEU 0.467742 0.744186
9 LEU ALA SER LEU GLU SER GLN SER 0.434211 0.727273
10 GLN LEU ALA 0.409836 0.857143
11 GLY LEU 0.408163 0.756757
12 HIS GLU GLU LEU ALA LYS LEU 0.4 0.8
Similar Ligands (3D)
Ligand no: 1; Ligand: LEU LEU LEU; Similar ligands found: 0
No: Ligand Similarity coefficient
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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