Receptor
PDB id Resolution Class Description Source Keywords
3WOM 1.86 Å EC: 3.4.14.- CRYSTAL STRUCTURE OF THE DAP BII DIPEPTIDE COMPLEX II PSEUDOXANTHOMONAS MEXICANA CHYMOTRYPSIN FOLD HYDROLASE
Ref.: S46 PEPTIDASES ARE THE FIRST EXOPEPTIDASES TO BE ME CLAN PA SCI REP V. 4 4977 2014
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
GOL A:806;
A:805;
A:803;
B:806;
B:805;
B:803;
A:808;
B:804;
A:804;
A:807;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
92.094 C3 H8 O3 C(C(C...
ZN B:807;
A:810;
B:808;
A:809;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
none;
submit data
65.409 Zn [Zn+2...
VAL TYR A:801;
B:801;
Valid;
Valid;
none;
none;
Ki = 0.41 mM
279.316 n/a O=C([...
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: VAL TYR; Similar ligands found: 28
No: Ligand ECFP6 Tc MDL keys Tc
1 VAL TYR 1 1
2 GLY TYR 0.581818 0.809524
3 GLU GLU GLN GLU GLU TYR 0.537313 0.790698
4 ASP ASN ARG LEU GLY LEU VAL TYR TRP PHE 0.529412 0.770833
5 ASP ASP ASP ASP TYR 0.507463 0.809524
6 PRO GLY VAL TYR 0.481013 0.711538
7 ASP ARG VAL TYR 0.480519 0.822222
8 LYS LYS ALA THR GLN ALA SEP GLN GLU TYR 0.47561 0.625
9 JGM 0.474576 0.666667
10 ALA PHE 0.474576 0.783784
11 SER GLN ASN TYR 0.473684 0.68
12 TYR GLN PHE 0.472973 0.772727
13 ASP ASN ARG LEU GLY LEU VAL TYR GLN PHE 0.465116 0.822222
14 THR ASN GLU PHE TYR PHE 0.4625 0.723404
15 3NF 0.45614 0.794872
16 THR ASN GLU TYR TYR VAL 0.455696 0.787234
17 TYR SER ALA 0.434783 0.777778
18 MET ASN TYR ASP ILE 0.432432 0.837209
19 VAL LYS VAL VAL ALA LYS LYS TYR ARG ASN 0.427083 0.649123
20 GLY GLU GLU GLU GLY GLU CYS TYR 0.423529 0.693878
21 ASP PHE 0.421875 0.725
22 ALA THR ALA ALA ALA THR GLU ALA TYR 0.413793 0.782609
23 LYS TYR LYS 0.413333 0.723404
24 ALA LEU ASP LEU PHE 0.410959 0.761905
25 VAL LYS 0.409836 0.622222
26 TYC 0.407407 0.763158
27 TYR 0.4 0.684211
28 DTY 0.4 0.684211
Similar Ligands (3D)
Ligand no: 1; Ligand: VAL TYR; Similar ligands found: 4
No: Ligand Similarity coefficient
1 GLY PHE 0.8912
2 EVU 0.8839
3 1QJ 0.8837
4 GG5 0.8569
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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