Receptor
PDB id Resolution Class Description Source Keywords
4ZLA 1.9 Å EC: 3.4.11.1 BESTATIN COMPLEX STRUCTURE OF LEUCINE AMINOPEPTIDASE FROM HE PYLORI HELICOBACTER PYLORI (STRAIN ATCC 7003926695) LEUCINE AMINOPEPTIDASE CYTOSOL HYDROLASE BESTATIN HYDROLHYDROLASE INHIBITOR COMPLEX
Ref.: STRUCTURAL BASIS FOR SUBSTRATE SPECIFICITY OF HELIC PYLORI M17 AMINOPEPTIDASE. BIOCHIMIE V. 121 60 2016
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ZN F:502;
A:501;
D:501;
E:502;
B:502;
C:501;
B:501;
A:502;
D:502;
E:501;
F:501;
C:502;
 Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
 none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
 submit data
65.409 Zn [Zn+2...
BCT B:504;
D:504;
F:504;
A:504;
C:504;
E:504;
 Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
none;
none;
 submit data
61.017 C H O3 C(=O)...
BES C:505;
E:505;
F:505;
D:505;
B:505;
A:505;
 Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
 none;
none;
none;
none;
none;
none;
 ic50 = 49.9 nM
308.373 C16 H24 N2 O4 CC(C)...
NA D:503;
E:503;
C:503;
F:503;
A:503;
B:503;
 Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
 none;
none;
none;
none;
none;
none;
 submit data
22.99 Na [Na+]
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4ZLA 1.9 Å EC: 3.4.11.1 BESTATIN COMPLEX STRUCTURE OF LEUCINE AMINOPEPTIDASE FROM HE PYLORI HELICOBACTER PYLORI (STRAIN ATCC 7003926695) LEUCINE AMINOPEPTIDASE CYTOSOL HYDROLASE BESTATIN HYDROLHYDROLASE INHIBITOR COMPLEX
Ref.: STRUCTURAL BASIS FOR SUBSTRATE SPECIFICITY OF HELIC PYLORI M17 AMINOPEPTIDASE. BIOCHIMIE V. 121 60 2016
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 4ZLA ic50 = 49.9 nM BES C16 H24 N2 O4 CC(C)C[C@@....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 4ZLA ic50 = 49.9 nM BES C16 H24 N2 O4 CC(C)C[C@@....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 4ZLA ic50 = 49.9 nM BES C16 H24 N2 O4 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 : 4ZLA; Ligand: BES; Similar sites found with APoc: 19
This union binding pocket(no: 1) in the query (biounit: 4zla.bio1) has 17 residues
No: Leader PDB Ligand Sequence Similarity
1 5NTD BES 35.4582
2 5NTD BES 35.4582
3 5NTD BES 35.4582
4 5NTD BES 35.4582
5 5NTD BES 35.4582
6 5NTD BES 35.4582
7 5NTD BES 35.4582
8 5NTD BES 35.4582
9 5NTD BES 35.4582
10 5NTD BES 35.4582
11 5NTD BES 35.4582
12 5NTD BES 35.4582
13 5NTD BES 35.4582
14 5NTD BES 35.4582
15 5NTD BES 35.4582
16 5NTD BES 35.4582
17 5NTD BES 35.4582
18 5NTD BES 35.4582
19 5NTH BB2 37.0518
Pocket No.: 2; Query (leader) PDB : 4ZLA; Ligand: BES; Similar sites found with APoc: 19
This union binding pocket(no: 2) in the query (biounit: 4zla.bio1) has 18 residues
No: Leader PDB Ligand Sequence Similarity
1 5NTD BES 35.4582
2 5NTD BES 35.4582
3 5NTD BES 35.4582
4 5NTD BES 35.4582
5 5NTD BES 35.4582
6 5NTD BES 35.4582
7 5NTD BES 35.4582
8 5NTD BES 35.4582
9 5NTD BES 35.4582
10 5NTD BES 35.4582
11 5NTD BES 35.4582
12 5NTD BES 35.4582
13 5NTD BES 35.4582
14 5NTD BES 35.4582
15 5NTD BES 35.4582
16 5NTD BES 35.4582
17 5NTD BES 35.4582
18 5NTD BES 35.4582
19 5NTH BB2 37.0518
Pocket No.: 3; Query (leader) PDB : 4ZLA; Ligand: BES; Similar sites found with APoc: 19
This union binding pocket(no: 3) in the query (biounit: 4zla.bio1) has 18 residues
No: Leader PDB Ligand Sequence Similarity
1 5NTD BES 35.4582
2 5NTD BES 35.4582
3 5NTD BES 35.4582
4 5NTD BES 35.4582
5 5NTD BES 35.4582
6 5NTD BES 35.4582
7 5NTD BES 35.4582
8 5NTD BES 35.4582
9 5NTD BES 35.4582
10 5NTD BES 35.4582
11 5NTD BES 35.4582
12 5NTD BES 35.4582
13 5NTD BES 35.4582
14 5NTD BES 35.4582
15 5NTD BES 35.4582
16 5NTD BES 35.4582
17 5NTD BES 35.4582
18 5NTD BES 35.4582
19 5NTH BB2 37.0518
Pocket No.: 4; Query (leader) PDB : 4ZLA; Ligand: BES; Similar sites found with APoc: 19
This union binding pocket(no: 4) in the query (biounit: 4zla.bio1) has 17 residues
No: Leader PDB Ligand Sequence Similarity
1 5NTD BES 35.4582
2 5NTD BES 35.4582
3 5NTD BES 35.4582
4 5NTD BES 35.4582
5 5NTD BES 35.4582
6 5NTD BES 35.4582
7 5NTD BES 35.4582
8 5NTD BES 35.4582
9 5NTD BES 35.4582
10 5NTD BES 35.4582
11 5NTD BES 35.4582
12 5NTD BES 35.4582
13 5NTD BES 35.4582
14 5NTD BES 35.4582
15 5NTD BES 35.4582
16 5NTD BES 35.4582
17 5NTD BES 35.4582
18 5NTD BES 35.4582
19 5NTH BB2 37.0518
Pocket No.: 5; Query (leader) PDB : 4ZLA; Ligand: BES; Similar sites found with APoc: 19
This union binding pocket(no: 5) in the query (biounit: 4zla.bio1) has 18 residues
No: Leader PDB Ligand Sequence Similarity
1 5NTD BES 35.4582
2 5NTD BES 35.4582
3 5NTD BES 35.4582
4 5NTD BES 35.4582
5 5NTD BES 35.4582
6 5NTD BES 35.4582
7 5NTD BES 35.4582
8 5NTD BES 35.4582
9 5NTD BES 35.4582
10 5NTD BES 35.4582
11 5NTD BES 35.4582
12 5NTD BES 35.4582
13 5NTD BES 35.4582
14 5NTD BES 35.4582
15 5NTD BES 35.4582
16 5NTD BES 35.4582
17 5NTD BES 35.4582
18 5NTD BES 35.4582
19 5NTH BB2 37.0518
Pocket No.: 6; Query (leader) PDB : 4ZLA; Ligand: BES; Similar sites found with APoc: 19
This union binding pocket(no: 6) in the query (biounit: 4zla.bio1) has 17 residues
No: Leader PDB Ligand Sequence Similarity
1 5NTD BES 35.4582
2 5NTD BES 35.4582
3 5NTD BES 35.4582
4 5NTD BES 35.4582
5 5NTD BES 35.4582
6 5NTD BES 35.4582
7 5NTD BES 35.4582
8 5NTD BES 35.4582
9 5NTD BES 35.4582
10 5NTD BES 35.4582
11 5NTD BES 35.4582
12 5NTD BES 35.4582
13 5NTD BES 35.4582
14 5NTD BES 35.4582
15 5NTD BES 35.4582
16 5NTD BES 35.4582
17 5NTD BES 35.4582
18 5NTD BES 35.4582
19 5NTH BB2 37.0518
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