Receptor
PDB id Resolution Class Description Source Keywords
1P7V 1.08 Å EC: 3.4.21.64 STRUCTURE OF A COMPLEX FORMED BETWEEN PROTEINASE K AND A DESIGNED HEPTAPEPTIDE INHIBITOR PRO-ALA-PRO-PHE-ALA-ALA- A LA AT ATOMIC RESOLUTION ENGYODONTIUM ALBUM PROTEINASE K PEPTIDE-INHIBITOR ATOMIC RESOLUTION HYDROLASE
Ref.: STRUCTURE OF A COMPLEX FORMED BETWEEN PROTEINASE K AND A DESIGNED HEPTAPEPTIDE INHIBITOR PRO-ALA-PRO-PHE-ALA-ALA-ALA AT ATOMIC RESOLUTION TO BE PUBLISHED
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CA A:480;
A:481;
 Part of Protein;
Part of Protein;
 none;
none;
 submit data
40.078 Ca [Ca+2...
NO3 A:501;
A:502;
A:503;
 Invalid;
Invalid;
Invalid;
 none;
none;
none;
 submit data
62.005 N O3 [N+](...
PRO ALA PRO PHE ALA ALA ALA B:1;
 Valid;
 none;
 submit data
628.751 n/a O=C(N...
View in 3D viewer
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: PRO ALA PRO PHE ALA ALA ALA; Similar ligands found: 32
No: Ligand ECFP6 Tc MDL keys Tc
1 PRO ALA PRO PHE ALA ALA ALA 1 1
2 PRO ALA PRO PHE ALA SER ALA 0.851485 0.896552
3 PRO ALA PRO PHE PRO ALA NH2 0.656566 0.980769
4 ACE PRO ALA PRO PHE 0.518868 0.875
5 ALA DAL PRO PHE NIT 0.495726 0.757576
6 ACE PRO ALA PRO PHE ALA ALA ALA ALA NH2 0.481481 0.888889
7 PHE ALA PRO GLY PHE PHE PRO TYR LEU 0.453901 0.825397
8 TYR PRO PHE PHE NH2 0.452174 0.79661
9 PRO ALA TRP LEU PHE GLU ALA 0.45 0.737705
10 SIN ALA ALA PRO PHE NIT 0.442748 0.724638
11 ALA PRO ALA TRP LEU PHE GLU ALA 0.442177 0.836066
12 TYR MET ASP PHE ASP ASP ASP ILE PRO PHE 0.436364 0.839286
13 TRP ASP ILE PRO PHE 0.420168 0.827586
14 ARG PRO PRO GLY PHE SER PRO PHE ALA 0.418919 0.746269
15 ACE PRO ALA PRO TYR 0.417391 0.816667
16 ACE PHE HIS PRO ALA NH2 0.416 0.910714
17 ACE GLY PHE GLY VAL VAL PRO SER PHE TYR 0.414815 0.774194
18 01B PRO PRO ALA NH2 0.412281 0.830508
19 PRO HIS PRO PHE HIS LAV ILE HIS LYS 0.411392 0.881356
20 PRO THR PRO SER ALA PRO VAL PRO LEU 0.41129 0.793651
21 ACE GLY LYS SER PHE SER LYS PRO ARG 0.410072 0.822581
22 VAL ORN LEU DPN PRO VAL ORN LEU DPN PRO 0.408759 0.894737
23 LEU PRO SER PHE GLU THR ALA LEU 0.408451 0.765625
24 ASP ASP LEU ASP VAL PRO SER PHE LEU GLN 0.408451 0.793651
25 ILE ARG ALA ALA PRO PRO PRO LEU PHE 0.408163 0.8125
26 ALA THR PRO PHE GLN GLU 0.406015 0.813559
27 GLN LEU SER PRO PHE PRO PHE ASP LEU 0.402778 0.796875
28 THR PRO PRO SER PRO PHE 0.401639 0.833333
29 ACE ALA GLU GLY PHE PRO ALA TPO VAL 0.401575 0.727273
30 SIN ALA LEU PRO PHE NIT 0.40146 0.690141
31 THR THR ALA PRO PHE LEU SER GLY LYS 0.4 0.796875
32 PRO GLU ALA THR ALA PRO PRO GLU GLU 0.4 0.819672
Similar Ligands (3D)
Ligand no: 1; Ligand: PRO ALA PRO PHE ALA ALA ALA; 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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