Receptor
PDB id Resolution Class Description Source Keywords
1PJ8 2.2 Å EC: 3.4.21.64 STRUCTURE OF A TERNARY COMPLEX OF PROTEINASE K, MERCURY AND SUBSTRATE-ANALOGUE HEXAPEPTIDE AT 2.2 A RESOLUTION ENGYODONTIUM ALBUM PROTEINASE K TERNARY COMPLEX MERCURY INHIBITOR HYDROLASEHYDROLASE-HYDROLASE SUBSTRATE COMPLEX
Ref.: STRUCTURE OF A TERNARY COMPLEX OF PROTEINASE K, MER A SUBSTRATE-ANALOGUE HEXA-PEPTIDE AT 2.2 A RESOLUTI PROTEINS V. 25 195 1996
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
PRO ALA PRO PHE PRO ALA NH2 I:280;
 Valid;
 none;
 submit data
602.757 n/a O=C([...
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 PRO ALA NH2; Similar ligands found: 27
No: Ligand ECFP6 Tc MDL keys Tc
1 PRO ALA PRO PHE PRO ALA NH2 1 1
2 ACE PRO ALA PRO PHE ALA ALA ALA ALA NH2 0.73494 0.87037
3 PRO ALA PRO PHE ALA ALA ALA 0.656566 0.980769
4 PRO ALA PRO PHE ALA SER ALA 0.628571 0.87931
5 ACE PRO ALA PRO PHE 0.542553 0.857143
6 ASP LEU PRO PHE 0.529412 0.810345
7 MAA LYS PRO PHE 0.519231 0.924528
8 SER PRO SER PRO SER PRO SER PRO SER PRO 0.48913 0.824561
9 PHE PRO ARG 0.466019 0.807018
10 TYR MET ASP PHE ASP ASP ASP ILE PRO PHE 0.44898 0.821429
11 ACE GLY PHE GLY VAL VAL PRO SER PHE TYR 0.446281 0.758065
12 ALA DAL PRO PHE NIT 0.445455 0.742424
13 01B PRO PRO ALA NH2 0.435644 0.844828
14 PRO LYS ARG PRO THR THR LEU ASN LEU PHE 0.428571 0.724638
15 ACE PRO ALA PRO TYR 0.427184 0.8
16 SIN ALA ALA PRO LYS 0.42 0.923077
17 ACE ALA PRO ALA 0.418605 0.777778
18 HIS PRO PHE 0.415094 0.824561
19 ACE ALA GLU GLY PHE PRO ALA TPO VAL 0.408696 0.712121
20 PRO THR PRO SER ALA PRO VAL PRO LEU 0.40708 0.777778
21 ZAH 0.40625 0.758621
22 ASN TRP SER HIS PRO GLN PHE GLU LYS 0.404959 0.774194
23 PRO PRO PRO PRO PRO PRO PRO PRO PRO LEU 0.40404 0.854545
24 TRP ASP ILE PRO PHE 0.40367 0.810345
25 ARG PRO PRO GLY PHE 0.403361 0.830508
26 ARG PRO PRO GLY PHE SER PRO PHE ARG 0.403361 0.830508
27 PRO GLY PRO LEU PRO ALA 0.401869 0.827586
Similar Ligands (3D)
Ligand no: 1; Ligand: PRO ALA PRO PHE PRO 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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