Receptor
PDB id Resolution Class Description Source Keywords
3h8g 1.5 Å EC: 3.4.11.1 BESTATIN COMPLEX STRUCTURE OF LEUCINE AMINOPEPTIDASE FROM PS PUTIDA PSEUDOMONAS PUTIDA AMINOPEPTIDASE HYDROLASE MANGANESE METAL-BINDING PROTEAS
Ref.: CRYSTAL STRUCTURE OF THE LEUCINE AMINOPEPTIDASE FRO PSEUDOMONAS PUTIDA REVEALS THE MOLECULAR BASIS FOR ENANTIOSELECTIVITY AND BROAD SUBSTRATE SPECIFICITY. J.MOL.BIOL. V. 398 703 2010
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
BCT A:504;
B:504;
C:504;
D:504;
E:504;
F:504;
 Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
none;
none;
 submit data
61.017 C H O3 C(=O)...
BES A:505;
B:505;
C:505;
D:505;
E:505;
F:505;
 Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
 none;
none;
none;
none;
none;
none;
 submit data
308.373 C16 H24 N2 O4 CC(C)...
K A:503;
B:503;
C:503;
D:503;
E:503;
F: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
39.098 K [K+]
MN A:502;
B:502;
C:502;
D:502;
E:502;
F:502;
 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
54.938 Mn [Mn+2...
ZN A:501;
B:501;
C:501;
D:501;
E:501;
F:501;
 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
65.409 Zn [Zn+2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3H8G 1.5 Å EC: 3.4.11.1 BESTATIN COMPLEX STRUCTURE OF LEUCINE AMINOPEPTIDASE FROM PS PUTIDA PSEUDOMONAS PUTIDA AMINOPEPTIDASE HYDROLASE MANGANESE METAL-BINDING PROTEAS
Ref.: CRYSTAL STRUCTURE OF THE LEUCINE AMINOPEPTIDASE FRO PSEUDOMONAS PUTIDA REVEALS THE MOLECULAR BASIS FOR ENANTIOSELECTIVITY AND BROAD SUBSTRATE SPECIFICITY. J.MOL.BIOL. V. 398 703 2010
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 3H8G - 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 3H8G - 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 3H8G - 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 : 3H8G; Ligand: BES; Similar sites found with APoc: 19
This union binding pocket(no: 1) in the query (biounit: 3h8g.bio1) has 19 residues
No: Leader PDB Ligand Sequence Similarity
1 5NTH BB2 31.5985
2 5NTD BES 34.6076
3 5NTD BES 34.6076
4 5NTD BES 34.6076
5 5NTD BES 34.6076
6 5NTD BES 34.6076
7 5NTD BES 34.6076
8 5NTD BES 34.6076
9 5NTD BES 34.6076
10 5NTD BES 34.6076
11 5NTD BES 34.6076
12 5NTD BES 34.6076
13 5NTD BES 34.6076
14 5NTD BES 34.6076
15 5NTD BES 34.6076
16 5NTD BES 34.6076
17 5NTD BES 34.6076
18 5NTD BES 34.6076
19 5NTD BES 34.6076
Pocket No.: 2; Query (leader) PDB : 3H8G; Ligand: BES; Similar sites found with APoc: 19
This union binding pocket(no: 2) in the query (biounit: 3h8g.bio1) has 19 residues
No: Leader PDB Ligand Sequence Similarity
1 5NTH BB2 31.5985
2 5NTD BES 34.6076
3 5NTD BES 34.6076
4 5NTD BES 34.6076
5 5NTD BES 34.6076
6 5NTD BES 34.6076
7 5NTD BES 34.6076
8 5NTD BES 34.6076
9 5NTD BES 34.6076
10 5NTD BES 34.6076
11 5NTD BES 34.6076
12 5NTD BES 34.6076
13 5NTD BES 34.6076
14 5NTD BES 34.6076
15 5NTD BES 34.6076
16 5NTD BES 34.6076
17 5NTD BES 34.6076
18 5NTD BES 34.6076
19 5NTD BES 34.6076
Pocket No.: 3; Query (leader) PDB : 3H8G; Ligand: BES; Similar sites found with APoc: 19
This union binding pocket(no: 3) in the query (biounit: 3h8g.bio1) has 19 residues
No: Leader PDB Ligand Sequence Similarity
1 5NTH BB2 31.5985
2 5NTD BES 34.6076
3 5NTD BES 34.6076
4 5NTD BES 34.6076
5 5NTD BES 34.6076
6 5NTD BES 34.6076
7 5NTD BES 34.6076
8 5NTD BES 34.6076
9 5NTD BES 34.6076
10 5NTD BES 34.6076
11 5NTD BES 34.6076
12 5NTD BES 34.6076
13 5NTD BES 34.6076
14 5NTD BES 34.6076
15 5NTD BES 34.6076
16 5NTD BES 34.6076
17 5NTD BES 34.6076
18 5NTD BES 34.6076
19 5NTD BES 34.6076
Pocket No.: 4; Query (leader) PDB : 3H8G; Ligand: BES; Similar sites found with APoc: 19
This union binding pocket(no: 4) in the query (biounit: 3h8g.bio1) has 19 residues
No: Leader PDB Ligand Sequence Similarity
1 5NTH BB2 31.5985
2 5NTD BES 34.6076
3 5NTD BES 34.6076
4 5NTD BES 34.6076
5 5NTD BES 34.6076
6 5NTD BES 34.6076
7 5NTD BES 34.6076
8 5NTD BES 34.6076
9 5NTD BES 34.6076
10 5NTD BES 34.6076
11 5NTD BES 34.6076
12 5NTD BES 34.6076
13 5NTD BES 34.6076
14 5NTD BES 34.6076
15 5NTD BES 34.6076
16 5NTD BES 34.6076
17 5NTD BES 34.6076
18 5NTD BES 34.6076
19 5NTD BES 34.6076
Pocket No.: 5; Query (leader) PDB : 3H8G; Ligand: BES; Similar sites found with APoc: 19
This union binding pocket(no: 5) in the query (biounit: 3h8g.bio1) has 19 residues
No: Leader PDB Ligand Sequence Similarity
1 5NTH BB2 31.5985
2 5NTD BES 34.6076
3 5NTD BES 34.6076
4 5NTD BES 34.6076
5 5NTD BES 34.6076
6 5NTD BES 34.6076
7 5NTD BES 34.6076
8 5NTD BES 34.6076
9 5NTD BES 34.6076
10 5NTD BES 34.6076
11 5NTD BES 34.6076
12 5NTD BES 34.6076
13 5NTD BES 34.6076
14 5NTD BES 34.6076
15 5NTD BES 34.6076
16 5NTD BES 34.6076
17 5NTD BES 34.6076
18 5NTD BES 34.6076
19 5NTD BES 34.6076
Pocket No.: 6; Query (leader) PDB : 3H8G; Ligand: BES; Similar sites found with APoc: 19
This union binding pocket(no: 6) in the query (biounit: 3h8g.bio1) has 19 residues
No: Leader PDB Ligand Sequence Similarity
1 5NTH BB2 31.5985
2 5NTD BES 34.6076
3 5NTD BES 34.6076
4 5NTD BES 34.6076
5 5NTD BES 34.6076
6 5NTD BES 34.6076
7 5NTD BES 34.6076
8 5NTD BES 34.6076
9 5NTD BES 34.6076
10 5NTD BES 34.6076
11 5NTD BES 34.6076
12 5NTD BES 34.6076
13 5NTD BES 34.6076
14 5NTD BES 34.6076
15 5NTD BES 34.6076
16 5NTD BES 34.6076
17 5NTD BES 34.6076
18 5NTD BES 34.6076
19 5NTD BES 34.6076
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