Receptor
PDB id Resolution Class Description Source Keywords
6r51 1.94 Å EC: 3.4.24.89 CRYSTAL STRUCTURE OF APO PPEP-1(E143A/Y178F) IN COMPLEX WITH FIBRINOGEN-DERIVED SUBSTRATE PEPTIDE AC-SLRPAPP-CONH2 PEPTOCLOSTRIDIUM DIFFICILE PRO-PRO ENDOPEPTIDASE 1 ZINC METALLOPEPTIDASE CLOSTRIDIUM DIFFICILE VIRULENCE FACTOR HYDROLASE
Ref.: MOLECULAR DETERMINANTS OF THE MECHANISM AND SUBSTRA SPECIFICITY OFCLOSTRIDIUM DIFFICILEPROLINE-PROLINE ENDOPEPTIDASE-1. J.BIOL.CHEM. V. 294 11525 2019
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ACE SER LEU ARG PRO ALA PRO LPD E:31;
F:31;
D:31;
 Valid;
Valid;
Valid;
 none;
none;
none;
 submit data
778.933 n/a O=C(N...
PO4 A:301;
 Invalid;
 none;
 submit data
94.971 O4 P [O-]P...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
6R4Z 1.05 Å EC: 3.4.24.89 CRYSTAL STRUCTURE OF HOLO PPEP-1(E143A/Y178F) IN COMPLEX WIT PEPTIDE AC-EVNP-CO2 (SUBSTRATE PEPTIDE: AC-EVNPPVP-CONH2) PEPTOCLOSTRIDIUM DIFFICILE PRO-PRO ENDOPEPTIDASE 1 ZINC METALLOPEPTIDASE CLOSTRIDIUM DIFFICILE VIRULENCE FACTOR HYDROLASE
Ref.: MOLECULAR DETERMINANTS OF THE MECHANISM AND SUBSTRA SPECIFICITY OFCLOSTRIDIUM DIFFICILEPROLINE-PROLINE ENDOPEPTIDASE-1. J.BIOL.CHEM. V. 294 11525 2019
Members (14)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 6R57 - ACE GLU VAL ASN PRO PRO VAL LPD n/a n/a
2 6R4X - ACE GLU VAL ASN PRO ALA VAL LPD n/a n/a
3 5A0R - ACE GLU VAL ASN PRO n/a n/a
4 5A0X - ACE GLU VAL ASN PRO PRO VAL PRO NH2 n/a n/a
5 6R4W - ACE GLU VAL ASN ALA PRO VAL LPD n/a n/a
6 6R4Z - ACE GLU VAL ASN PRO n/a n/a
7 6R5C - ACE GLU VAL ASN PRO PRO VAL LPD n/a n/a
8 6R51 - ACE SER LEU ARG PRO ALA PRO LPD n/a n/a
9 6R58 - ACE GLU VAL ASN ALA PRO VAL LPD n/a n/a
10 6R4Y - ACE GLU VAL ASN PRO n/a n/a
11 6R50 - ACE GLU VAL ASN ALA PRO VAL LPD n/a n/a
12 6R59 - ACE GLU VAL ALA PRO PRO VAL LPD n/a n/a
13 6R5B - ACE GLU VAL ASN PRO PRO VAL LPD n/a n/a
14 5N12 - 8FH C2 H3 Cl3 O C(C(Cl)(Cl....
70% Homology Family (14)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 6R57 - ACE GLU VAL ASN PRO PRO VAL LPD n/a n/a
2 6R4X - ACE GLU VAL ASN PRO ALA VAL LPD n/a n/a
3 5A0R - ACE GLU VAL ASN PRO n/a n/a
4 5A0X - ACE GLU VAL ASN PRO PRO VAL PRO NH2 n/a n/a
5 6R4W - ACE GLU VAL ASN ALA PRO VAL LPD n/a n/a
6 6R4Z - ACE GLU VAL ASN PRO n/a n/a
7 6R5C - ACE GLU VAL ASN PRO PRO VAL LPD n/a n/a
8 6R51 - ACE SER LEU ARG PRO ALA PRO LPD n/a n/a
9 6R58 - ACE GLU VAL ASN ALA PRO VAL LPD n/a n/a
10 6R4Y - ACE GLU VAL ASN PRO n/a n/a
11 6R50 - ACE GLU VAL ASN ALA PRO VAL LPD n/a n/a
12 6R59 - ACE GLU VAL ALA PRO PRO VAL LPD n/a n/a
13 6R5B - ACE GLU VAL ASN PRO PRO VAL LPD n/a n/a
14 5N12 - 8FH C2 H3 Cl3 O C(C(Cl)(Cl....
50% Homology Family (14)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 6R57 - ACE GLU VAL ASN PRO PRO VAL LPD n/a n/a
2 6R4X - ACE GLU VAL ASN PRO ALA VAL LPD n/a n/a
3 5A0R - ACE GLU VAL ASN PRO n/a n/a
4 5A0X - ACE GLU VAL ASN PRO PRO VAL PRO NH2 n/a n/a
5 6R4W - ACE GLU VAL ASN ALA PRO VAL LPD n/a n/a
6 6R4Z - ACE GLU VAL ASN PRO n/a n/a
7 6R5C - ACE GLU VAL ASN PRO PRO VAL LPD n/a n/a
8 6R51 - ACE SER LEU ARG PRO ALA PRO LPD n/a n/a
9 6R58 - ACE GLU VAL ASN ALA PRO VAL LPD n/a n/a
10 6R4Y - ACE GLU VAL ASN PRO n/a n/a
11 6R50 - ACE GLU VAL ASN ALA PRO VAL LPD n/a n/a
12 6R59 - ACE GLU VAL ALA PRO PRO VAL LPD n/a n/a
13 6R5B - ACE GLU VAL ASN PRO PRO VAL LPD n/a n/a
14 5N12 - 8FH C2 H3 Cl3 O C(C(Cl)(Cl....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: ACE SER LEU ARG PRO ALA PRO LPD; Similar ligands found: 60
No: Ligand ECFP6 Tc MDL keys Tc
1 ACE SER LEU ARG PRO ALA PRO LPD 1 1
2 ASN ARG PRO ILE LEU SER LEU 0.554688 0.898551
3 SER ALA PRO ASP THR ARG PRO ALA 0.496296 0.926471
4 ARG SER LEU SEP ALA PRO GLY ASN 0.481752 0.875
5 GLY LEU LEU GLY SER PRO VAL ARG ALA 0.481752 0.895522
6 ALA MET ALA PRO ARG THR LEU LEU LEU 0.478261 0.873239
7 VAL MET ALA PRO ARG ALA LEU LEU LEU 0.477941 0.828571
8 ILE ARG ALA ALA PRO PRO PRO LEU PHE 0.472603 0.869565
9 ARG GLN PRO ALA LYS ALA PRO LEU LEU 0.471831 0.895522
10 ALA PRO ASP THR ARG PRO ALA PRO 0.469697 0.911765
11 GLN PRO PRO VAL PRO PRO GLN ARG PRO MET 0.468531 0.830986
12 ARG PRO ARG PRO ASP ASP LEU GLU ILE 0.468085 0.882353
13 ARG LEU PRO ALA LYS ALA PRO LEU LEU 0.467626 0.909091
14 VAL VAL ARG PRO GLY SER LEU ASP LEU PRO 0.466667 0.955224
15 ARG PRO GLN VAL PRO LEU ARG PRO MET 0.465278 0.830986
16 LYS PRO VAL LEU ARG THR ALA 0.460432 0.910448
17 ALA ARG MLZ SER ALA PRO ALA THR 0.457143 0.9
18 VAL PRO LEU ARG PRO MET THR TYR 0.456954 0.84
19 ARG PRO LYS PRO LEU VAL ASP PRO 0.453846 0.892308
20 ARG PRO PRO LYS PRO ARG PRO ARG 0.450382 0.815385
21 VAL PRO PRO PRO ARG PRO PRO PRO PRO GLU 0.449612 0.835821
22 ACE ALA ALA ARG LBZ SER ALA PRO ALA 0.44898 0.897059
23 THR PRO ARG ARG SER MLZ SER ALA 0.44697 0.913043
24 ALA PRO PRO PRO ARG PRO PRO LYS PRO 0.446154 0.846154
25 ACE GLU VAL ALA PRO PRO VAL LPD 0.445312 0.776119
26 LYS GLY PRO PRO LEU PRO ARG PRO ARG VAL 0.442748 0.892308
27 ALA ALA ARG KCR SER ALA PRO ALA 0.441379 0.910448
28 SER PRO LYS ARG ILE ALA 0.439394 0.880597
29 ACE ARG THR PRO SEP LEU PRO THR PIP 0.434483 0.853333
30 ASP ARG VAL GLU LEU ASN ALA PRO ARG GLN 0.433566 0.882353
31 ARG SER ALA SEP GLU PRO SER LEU 0.433333 0.863014
32 GLY LEU LEU GLY SEP PRO VAL ARG ALA 0.432432 0.821918
33 ALA ASN SER ARG ALY PRO THR SER ILE ILE 0.432258 0.887324
34 LYS ALA PRO ARG ALY GLN LEU ALA THR LYS 0.431373 0.898551
35 PRO PRO PRO VAL PRO PRO ARG ARG ARG ARG 0.428571 0.876923
36 ALA ASN SER ARG ALA PRO THR SER ILE ILE 0.425676 0.885714
37 1IP CYS PHE SER LYS PRO ARG 0.424837 0.859155
38 ARG ARG ALA SEP ALA PRO LEU PRO 0.424658 0.887324
39 PHE ASN ARG PRO VAL 0.42029 0.814286
40 ARG ARG LEU PRO ILE PHE SER ARG LEU 0.418301 0.913043
41 ASN PRO ARG ALA MET GLN ALA LEU LEU 0.417808 0.819444
42 5JP PRO LYS ARG ILE ALA 0.416058 0.855072
43 ARG PRO PRO GLY PHE SER PRO PHE ALA 0.415584 0.857143
44 ALA ASN SER ARG LEU PRO THR SER ILE ILE 0.415493 0.911765
45 PRO ARG ARG PRO VAL ILE MET ARG ARG 0.414966 0.828571
46 ARG PRO PRO ILE PHE ILE ARG ARG LEU 0.414474 0.855072
47 SER SER TYR ARG ARG PRO VAL GLY ILE 0.412903 0.888889
48 ALA PRO ASP THR ARG PRO ALA PRO NGA 0.410714 0.84
49 ARG PRO LYS ARG ILE ALA 0.410072 0.850746
50 PRO LYS ARG PRO THR THR LEU ASN LEU PHE 0.409639 0.9
51 VAL MET ALA PRO ARG THR LEU PHE LEU 0.408805 0.849315
52 SER HIS PRO ARG PRO ILE ARG VAL 0.407895 0.914286
53 DTY ILE ARG LEU LPD 0.407143 0.816901
54 GLY ARG PRO ARG THR THR SER PHE ALA GLU 0.40625 0.871429
55 LEU GLN ARG VAL LEU SEP ALA PRO PHE 0.405229 0.824324
56 ACE ARG THR PRO SEP LEU PRO THR 60H 0.402516 0.842105
57 ARG SER HIS SEP SER PRO ALA SER LEU GLN 0.402367 0.853333
58 ALA LEU PRO HIS ALA ILE LEU ARG LEU 0.401274 0.828571
59 LEU ASP PRO ARG 0.4 0.850746
60 THR THR ALA PRO SER LEU SER GLY LYS 0.4 0.852941
Similar Ligands (3D)
Ligand no: 1; Ligand: ACE SER LEU ARG PRO ALA PRO LPD; 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 : 6R4Z; Ligand: ACE GLU VAL ASN PRO; 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: 6r4z.bio2) has 30 residues
No: Leader PDB Ligand Sequence Similarity
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