Receptor
PDB id Resolution Class Description Source Keywords
1PFG 2.5 Å EC: 3.4.21.64 STRATEGY TO DESIGN INHIBITORS: STRUCTURE OF A COMPLEX OF PRO WITH A DESIGNED OCTAPEPTIDE INHIBITOR N-AC-PRO-ALA-PRO-PHE-A LA-ALA-NH2 AT 2.5A RESOLUTION ENGYODONTIUM ALBUM PROTEINASE K OCTAPEPTIDE INHIBITOR COMPLEX HYDROLASE HYHYDROLASE INHIBITOR COMPLEX
Ref.: STRATEGY TO DESIGN PEPTIDE INHIBITORS: STRUCTURE OF COMPLEX OF PROTEINASE K WITH A DESIGNED OCTAPEPTIDE INHIBITOR N-AC-PRO-ALA-PRO-PHE-DALA-ALA-ALA-ALA-NH2 RESOLUTION. PROTEIN SCI. V. 5 2453 1996
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ACE PRO ALA PRO PHE ALA ALA ALA ALA NH2 B:280;
Valid;
none;
submit data
759.906 n/a O=C([...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1P7W 1.02 Å EC: 3.4.21.64 CRYSTAL STRUCTURE OF THE COMPLEX OF PROTEINASE K WITH A DESI HEPTAPEPTIDE INHIBITOR PRO-ALA-PRO-PHE-ALA-SER-ALA AT ATOMIR ESOLUTION ENGYODONTIUM ALBUM PROTEINASE K ATOMIC RESOLUTION INHIBITOR PEPTIDE HYDROLAS
Ref.: CRYSTAL STRUCTURE OF THE COMPLEX OF PROTEINASE K WI HEPTAPEPTIDE INHIBITOR PRO-ALA-PRO-PHE-ALA-SER-ALA RESOLUTION TO BE PUBLISHED
Members (7)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 1P7V - PRO ALA PRO PHE ALA ALA ALA n/a n/a
2 1PJ8 - PRO ALA PRO PHE PRO ALA NH2 n/a n/a
3 1P7W - PRO ALA PRO PHE ALA SER ALA n/a n/a
4 1PFG - ACE PRO ALA PRO PHE ALA ALA ALA ALA NH2 n/a n/a
5 6TXG - TFS C H F3 O3 S C(F)(F)(F)....
6 1PEK - DAL ALA NH2 n/a n/a
7 1OYO - 3ID C8 H7 N O2 c1c[nH]c2c....
70% Homology Family (7)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 1P7V - PRO ALA PRO PHE ALA ALA ALA n/a n/a
2 1PJ8 - PRO ALA PRO PHE PRO ALA NH2 n/a n/a
3 1P7W - PRO ALA PRO PHE ALA SER ALA n/a n/a
4 1PFG - ACE PRO ALA PRO PHE ALA ALA ALA ALA NH2 n/a n/a
5 6TXG - TFS C H F3 O3 S C(F)(F)(F)....
6 1PEK - DAL ALA NH2 n/a n/a
7 1OYO - 3ID C8 H7 N O2 c1c[nH]c2c....
50% Homology Family (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 1P7V - PRO ALA PRO PHE ALA ALA ALA n/a n/a
2 1PJ8 - PRO ALA PRO PHE PRO ALA NH2 n/a n/a
3 1P7W - PRO ALA PRO PHE ALA SER ALA n/a n/a
4 1PFG - ACE PRO ALA PRO PHE ALA ALA ALA ALA NH2 n/a n/a
5 6TXG - TFS C H F3 O3 S C(F)(F)(F)....
6 1PEK - DAL ALA NH2 n/a n/a
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: ACE PRO ALA PRO PHE ALA ALA ALA ALA NH2; Similar ligands found: 33
No: Ligand ECFP6 Tc MDL keys Tc
1 ACE PRO ALA PRO PHE ALA ALA ALA ALA NH2 1 1
2 PRO ALA PRO PHE PRO ALA NH2 0.73494 0.87037
3 ACE PRO ALA PRO PHE 0.719512 0.943396
4 ACE PRO ALA PRO TYR 0.571429 0.877193
5 ASP LEU PRO PHE 0.55102 0.762712
6 MAA LYS PRO PHE 0.54 0.836364
7 PHE PRO ARG 0.5 0.728814
8 PRO ALA PRO PHE ALA ALA ALA 0.481481 0.888889
9 ACE ALA PRO ALA 0.475 0.792453
10 01B PRO PRO ALA NH2 0.46875 0.79661
11 PRO ALA PRO PHE ALA SER ALA 0.464912 0.8
12 ALA DAL PRO PHE NIT 0.462264 0.727273
13 SIN ALA ALA PRO LYS 0.452632 0.833333
14 TYR MET ASP PHE ASP ASP ASP ILE PRO PHE 0.452632 0.803571
15 ACE PHE HIS PRO ALA NH2 0.440367 0.842105
16 ACE GLY PHE GLY VAL VAL PRO SER PHE TYR 0.436975 0.714286
17 HIS PRO PHE 0.431373 0.775862
18 ASN TRP SER HIS PRO GLN PHE GLU LYS 0.431034 0.703125
19 ARG PRO PRO GLY PHE SER PRO PHE ARG 0.429825 0.754098
20 ARG PRO PRO GLY PHE 0.429825 0.754098
21 ZAH 0.423913 0.77193
22 ACE ALA GLU GLY PHE PRO ALA TPO VAL 0.423423 0.69697
23 ACE GLY LYS SER PHE SER LYS PRO ARG 0.419355 0.790323
24 PHE SER ALA PTR PRO SER GLU GLU ASP 0.419355 0.638889
25 DPN PRO ARG 0.413462 0.704918
26 THR PRO PRO SER PRO PHE 0.411215 0.770492
27 SIN ALA ALA PRO PHE NIT 0.408333 0.695652
28 ASP SER THR THR PRO ALA PRO THR 0.408163 0.775862
29 GOZ 0.40625 0.709677
30 TRP ASP ILE PRO PHE 0.40566 0.762712
31 P97 0.40404 0.709677
32 MIN 0.40404 0.8
33 EAL 0.4 0.814815
Similar Ligands (3D)
Ligand no: 1; Ligand: ACE PRO ALA PRO PHE ALA ALA ALA ALA NH2; 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 : 1P7W; Ligand: PRO ALA PRO PHE ALA SER ALA; 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: 1p7w.bio1) has 22 residues
No: Leader PDB Ligand Sequence Similarity
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