Receptor
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
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:502;
A:503;
A:504;
A:505;
A:507;
 Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
none;
 submit data
62.005 N O3 [N+](...
PRO ALA PRO PHE ALA SER ALA B:1;
 Valid;
 none;
 submit data
644.75 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 SER ALA; Similar ligands found: 51
No: Ligand ECFP6 Tc MDL keys Tc
1 PRO ALA PRO PHE ALA SER ALA 1 1
2 PRO ALA PRO PHE ALA ALA ALA 0.851485 0.896552
3 PRO ALA PRO PHE PRO ALA NH2 0.628571 0.87931
4 ACE PRO ALA PRO PHE 0.486726 0.819672
5 ACE GLY LYS SER PHE SER LYS PRO ARG 0.471014 0.919355
6 ACE PRO ALA PRO PHE ALA ALA ALA ALA NH2 0.464912 0.8
7 LEU PRO SER PHE GLU THR ALA LEU 0.457746 0.859375
8 ALA DAL PRO PHE NIT 0.456 0.694444
9 ACE GLY PHE GLY VAL VAL PRO SER PHE TYR 0.455882 0.870968
10 PHE SER ALA PTR PRO SER GLU GLU ASP 0.45 0.774648
11 TYR PRO PHE PHE NH2 0.45 0.777778
12 PRO ALA TRP LEU PHE GLU ALA 0.448276 0.69697
13 ARG PRO PRO GLY PHE SER PRO PHE ALA 0.446667 0.808824
14 PRO THR PRO SER ALA PRO VAL PRO LEU 0.444444 0.888889
15 PHE ALA PRO GLY PHE PHE PRO TYR LEU 0.442177 0.80597
16 ALA PRO ALA TRP LEU PHE GLU ALA 0.440789 0.787879
17 GLY ARG PRO ARG THR THR SER PHE ALA GLU 0.435897 0.823529
18 PRO SER TYR SEP PRO THR SEP PRO SER 0.433566 0.8
19 THR THR ALA PRO PHE LEU SER GLY LYS 0.427632 0.890625
20 ASP ASP LEU ASP VAL PRO SER PHE LEU GLN 0.427586 0.888889
21 PRO ALA ILE LEU TYR ALA LEU LEU SER SER 0.427536 0.757576
22 THR PRO PRO SER PRO PHE 0.424 0.901639
23 GLN LEU SER PRO PHE PRO PHE ASP LEU 0.421769 0.861538
24 SIN ALA ALA PRO PHE NIT 0.42029 0.689189
25 PHE LEU PRO SER ASP PHE PHE PRO SER VAL 0.41958 0.876923
26 LEU SER SER PRO VAL THR LYS SER PHE 0.418919 0.903226
27 LEU TYR ALA SER PRO GLN LEU GLU GLY PHE 0.41875 0.820895
28 PRO SER M3L PHE NLW 0.418605 0.818182
29 VAL ORN LEU DPN PRO VAL ORN LEU DPN PRO 0.41844 0.809524
30 ALA THR PRO PHE GLN GLU 0.416058 0.852459
31 SER PRO SER PRO SER PRO SER PRO SER PRO 0.415929 0.881356
32 TYR MET PHE PRO ASN ALA PRO TYR LEU 0.415584 0.753425
33 ACE PHE HIS PRO ALA NH2 0.415385 0.822581
34 ALA PRO GLN PRO ALA PRO GLU ASN ALA TYR 0.414966 0.846154
35 PHE TYR ALA PRO GLU PRO ILE THR SER LEU 0.411392 0.84058
36 PRO HIS PRO PHE HIS LAV ILE HIS LYS 0.411043 0.8
37 GLY SER ASP PRO PHE LYS 0.410448 0.885246
38 TYR MET ASP PHE ASP ASP ASP ILE PRO PHE 0.410256 0.786885
39 PRO GLU ALA THR ALA PRO PRO GLU GLU 0.410072 0.887097
40 PRO GLN PHE SER LEU TRP LYS ARG 0.405405 0.784615
41 GLY GLN VAL PRO PHE SER LYS GLU GLU CYS 0.405229 0.904762
42 ACE PRO ALA PRO TYR 0.404959 0.796875
43 PRO LYS ARG PRO THR THR LEU ASN LEU PHE 0.403614 0.8
44 PRO PRO LEU ALA SER LYS 0.402985 0.901639
45 ILE THR ASP GLN VAL PRO PHE SER VAL 0.402597 0.846154
46 ACE LEU TYR ALA SER SER ASN PRO ALA PTR 0.402597 0.75
47 ACE ALA GLU GLY PHE PRO ALA TPO VAL 0.401515 0.73913
48 ASP TYR GLU PRO ILE PRO GLU GLU ALA PHE 0.401274 0.779412
49 GLY THR SER SER PRO SER ALA ASP 0.4 0.83871
50 01B PRO PRO ALA NH2 0.4 0.83871
51 SER SER PHE TYR PRO SEP ALA GLU GLY 0.4 0.726027
Similar Ligands (3D)
Ligand no: 1; Ligand: PRO ALA PRO PHE ALA SER 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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