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
259.282 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 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
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 (11)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 5JWG - ARG ASP n/a n/a
2 5JWI - ARG GLU n/a n/a
3 5JXF - ARG ASP n/a n/a
4 3WON Ki = 0.41 mM VAL TYR n/a n/a
5 3WOP - VAL TYR ILE HIS PRO PHE n/a n/a
6 3WOL Ki = 0.41 mM VAL TYR n/a n/a
7 3WOQ - VAL TYR ILE HIS PRO PHE n/a n/a
8 3WOM Ki = 0.41 mM VAL TYR n/a n/a
9 4Y06 - LEU GLU n/a n/a
10 3WOO - VAL TYR ILE HIS PRO PHE n/a n/a
11 3WOR - ASP ARG VAL TYR ILE HIS PRO PHE n/a n/a
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: LEU GLU; Similar ligands found: 15
No: Ligand ECFP6 Tc MDL keys Tc
1 LEU GLU 1 1
2 ALA DGL 0.636364 0.911765
3 ASP GLU 0.630435 0.857143
4 LEU LEU LEU 0.56 0.941176
5 ARG GLU 0.508772 0.666667
6 GLU ASP LEU 0.482759 0.944444
7 ALA GLN 0.46 0.911765
8 ALA ZGL 0.46 0.885714
9 LEU ALA SER LEU GLU SER GLN SER 0.453333 0.772727
10 ALA LEU 0.4375 0.852941
11 LYS GLU LYS 0.419355 0.731707
12 GLU VAL 0.415094 0.942857
13 ALA GLU ASP ASP VAL GLU 0.411765 0.846154
14 LEU GLU PHE GLN GLY 0.402439 0.790698
15 LEU GLY GLY 0.4 0.8
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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