Receptor
PDB id Resolution Class Description Source Keywords
4Y06 2.18 Å EC: 3.4.14.- CRYSTAL STRUCTURE OF THE DAP BII (G675R) DIPEPTIDE COMPLEX PSEUDOXANTHOMONAS MEXICANA HYDROLASE
Ref.: STRUCTURAL AND MUTATIONAL ANALYSES OF DIPEPTIDYL PE 11 FROM PORPHYROMONAS GINGIVALIS REVEAL THE MOLECUL FOR STRICT SUBSTRATE SPECIFICITY. SCI REP V. 5 11151 2015
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
GOL A:805;
B:805;
B:808;
A:808;
B:809;
B:804;
A:803;
A:807;
B:803;
B:806;
B:810;
B:807;
A:806;
A:804;
 Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
 submit data
92.094 C3 H8 O3 C(C(C...
LEU GLU A:801;
B:801;
 Valid;
Valid;
 none;
none;
 submit data
258.274 n/a O=C([...
ZN A:810;
A:809;
A:811;
B:811;
B:812;
 Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
 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
3WOL 1.74 Å EC: 3.4.14.- CRYSTAL STRUCTURE OF THE DAP BII DIPEPTIDE COMPLEX I PSEUDOXANTHOMONAS MEXICANA CHYMOTRYPSIN FOLD S46 PEPTIDASE HYDROLASE
Ref.: S46 PEPTIDASES ARE THE FIRST EXOPEPTIDASES TO BE ME CLAN PA SCI REP V. 4 4977 2014
Members (8)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 3WON Ki = 0.41 mM VAL TYR n/a n/a
2 3WOP - VAL TYR ILE HIS PRO PHE n/a n/a
3 3WOL Ki = 0.41 mM VAL TYR n/a n/a
4 3WOQ - VAL TYR ILE HIS PRO PHE n/a n/a
5 3WOM Ki = 0.41 mM VAL TYR n/a n/a
6 4Y06 - LEU GLU n/a n/a
7 3WOO - VAL TYR ILE HIS PRO PHE n/a n/a
8 3WOR - ASP ARG VAL TYR ILE HIS PRO PHE n/a n/a
70% Homology Family (8)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 3WON Ki = 0.41 mM VAL TYR n/a n/a
2 3WOP - VAL TYR ILE HIS PRO PHE n/a n/a
3 3WOL Ki = 0.41 mM VAL TYR n/a n/a
4 3WOQ - VAL TYR ILE HIS PRO PHE n/a n/a
5 3WOM Ki = 0.41 mM VAL TYR n/a n/a
6 4Y06 - LEU GLU n/a n/a
7 3WOO - VAL TYR ILE HIS PRO PHE n/a n/a
8 3WOR - ASP ARG VAL TYR ILE HIS PRO PHE n/a n/a
50% Homology Family (7)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 5JWI - ARG GLU n/a n/a
2 6JTB - CIT C6 H8 O7 C(C(=O)O)C....
3 5JXF - ARG ASP n/a n/a
4 3WOM Ki = 0.41 mM VAL TYR n/a n/a
5 4Y06 - LEU GLU n/a n/a
6 3WOO - VAL TYR ILE HIS PRO PHE n/a n/a
7 3WOR - ASP ARG VAL TYR ILE HIS PRO PHE n/a n/a
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: LEU GLU; Similar ligands found: 12
No: Ligand ECFP6 Tc MDL keys Tc
1 LEU GLU 1 1
2 ASP GLU 0.644444 0.828571
3 LEU LYS 0.62 0.794872
4 ALA DGL 0.577778 0.882353
5 ARG GLU 0.517857 0.644444
6 SER SER ARG THR ARG ARG GLU GLU GLN LEU 0.491525 0.916667
7 ACE ASP GLU 0.480769 0.805556
8 ALA GLN 0.479167 0.882353
9 ALA LEU 0.446809 0.878788
10 ALA ZGL 0.44 0.857143
11 GLU VAL 0.431373 0.941176
12 LYS LYS 0.4 0.658537
Similar Ligands (3D)
Ligand no: 1; Ligand: LEU GLU; 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 : 3WOL; Ligand: VAL TYR; 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: 3wol.bio1) has 28 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 3WOL; Ligand: VAL TYR; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 3wol.bio1) has 27 residues
No: Leader PDB Ligand Sequence Similarity
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