Receptor
PDB id Resolution Class Description Source Keywords
3WOP 1.95 Å EC: 3.4.14.- CRYSTAL STRUCTURE OF THE DAP BII HEXAPEPTIDE COMPLEX II PSEUDOXANTHOMONAS MEXICANA CHYMOTRYPSIN FOLD S46 PEPTIDASE HYDROLASE-HORMONE COMPLEX
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
ZN A:805;
A:806;
B:807;
B:806;
 Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
 none;
none;
none;
none;
 submit data
65.409 Zn [Zn+2...
GOL A:802;
A:803;
B:801;
B:805;
B:803;
B:804;
A:804;
B:802;
A:801;
 Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
none;
none;
none;
none;
none;
 submit data
92.094 C3 H8 O3 C(C(C...
VAL TYR ILE HIS PRO PHE D:1;
C:1;
 Valid;
Valid;
 none;
none;
 submit data
612.752 n/a O=C(N...
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 (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 5JWG - ARG ASP n/a n/a
2 6JTC Ki = 8.45 uM C8O C9 H11 N3 O4 c1cc(c(cc1....
3 3WON Ki = 0.41 mM VAL TYR n/a n/a
4 3WOP - VAL TYR ILE HIS PRO PHE n/a n/a
5 3WOL Ki = 0.41 mM VAL TYR n/a n/a
6 3WOQ - VAL TYR ILE HIS PRO PHE n/a n/a
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: VAL TYR ILE HIS PRO PHE; Similar ligands found: 32
No: Ligand ECFP6 Tc MDL keys Tc
1 VAL TYR ILE HIS PRO PHE 1 1
2 TYR TYR SER ILE ALA PRO HIS SER ILE 0.55 0.871429
3 TYR TYR SER ILE ILE PRO HIS SER ILE 0.532374 0.871429
4 ALA ILE ALA TYR PHE ILE PRO ASP GLN ALA 0.527559 0.904762
5 LYS TYR TYR SER ILE ILE PRO HIS SER ILE 0.503497 0.871429
6 ALA VAL ALA PHE TYR ILE PRO ASP GLN ALA 0.5 0.920635
7 HIS SER ILE THR TYR LEU LEU PRO VAL 0.493333 0.898551
8 TYR PRO ASN VAL ASN ILE HIS ASN PHE 0.486667 0.911765
9 ASP ARG VAL TYR ILE HIS PRO PHE 0.458333 0.760563
10 ACE ARG TYR ALA VAL VAL PRO ASP GLU 0.452555 0.823529
11 ARG VAL ILE PTR PHE VAL PRO LEU ASN ARG 0.451128 0.802817
12 LYS PRO ILE VAL VAL LEU HIS GLY TYR 0.449367 0.953846
13 ASP TYR ILE ASN THR ASN VAL LEU PRO 0.447552 0.852941
14 HIS ILE PHE SER 0.446281 0.709677
15 GLY HIS ARG PRO NH2 0.440945 0.724638
16 DHI PRO PHE HIS LEU LEU VAL TYR 0.433121 0.953125
17 VAL SER GLN ASN TYR PRO ILE VAL GLN ASN 0.431507 0.84058
18 PRO HIS PRO PHE HIS LAV ILE HIS LYS 0.425926 0.890625
19 ASP ILE ASN TYR TYR THR SER GLU PRO 0.425676 0.816901
20 ARG LEU TYR HIS SEP LEU PRO ALA 0.419753 0.782051
21 BOC HIS PRO PHE HIS LOV ILE HIS 0.41875 0.842857
22 PRO PRO THR LEU HIS GLU LEU TYR ASP LEU 0.4125 0.884058
23 ACE PHE HIS PRO ALA NH2 0.412214 0.857143
24 ACE PHE HIS THR ABA NH2 0.408 0.69697
25 SER HIS PRO ARG PRO ILE ARG VAL 0.407895 0.77027
26 ALA ILE HIS 0.405405 0.68254
27 TYR HIS SEP VAL VAL ARG TYR ALA 0.405229 0.670886
28 ALA ARG SER HIS SEP TYR PRO ALA 0.404908 0.746835
29 ASP ILE ASN TYR TYR ALA SER GLU PRO 0.403974 0.816901
30 ACE GLU HIS PHE ILE VAL PRO ASP LEU TYR 0.403846 0.892308
31 BOC HIS PRO PHE ALA LOV ILE HIS 0.402439 0.842857
32 PIV HIS PRO PHE HIS LPL TYR TYR SER 0.4 0.842857
Similar Ligands (3D)
Ligand no: 1; Ligand: VAL TYR ILE HIS PRO PHE; 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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