Receptor
PDB id Resolution Class Description Source Keywords
6R59 1.65 Å EC: 3.4.24.89 CRYSTAL STRUCTURE OF PPEP-1(E143A/Y178F) IN COMPLEX WITH SUB PEPTIDE AC-EVAPPVP-NH2 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 GLU VAL ALA PRO PRO VAL LPD C:118;
E:118;
 Valid;
Valid;
 none;
none;
 submit data
747.871 n/a O=C(N...
ZN A:301;
B:301;
 Part of Protein;
Part of Protein;
 none;
none;
 submit data
65.409 Zn [Zn+2...
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 GLU VAL ALA PRO PRO VAL LPD; Similar ligands found: 27
No: Ligand ECFP6 Tc MDL keys Tc
1 ACE GLU VAL ALA PRO PRO VAL LPD 1 1
2 ACE GLU VAL ASN PRO PRO VAL LPD 0.8 0.947368
3 ACE GLU VAL ASN ALA PRO VAL LPD 0.757576 0.947368
4 ACE GLU VAL ASN PRO PRO VAL PRO NH2 0.685185 0.947368
5 ACE GLU VAL ASN PRO ALA VAL LPD 0.618182 0.947368
6 ACE GLU VAL ASN PRO 0.519231 0.894737
7 PRO GLU ALA THR ALA PRO PRO GLU GLU 0.512195 0.883333
8 PRO GLU PRO THR ALA PRO PRO GLU GLU 0.504 0.883333
9 LEU PRO PRO VAL VAL ALA LYS GLU ILE 0.496183 0.929825
10 ACE GLN GLU ARG GLU VAL PRO CYS 0.460317 0.83871
11 ACE SER LEU ARG PRO ALA PRO LPD 0.445312 0.776119
12 VAL PRO PRO PRO VAL PRO PRO PRO PRO SER 0.436364 0.87931
13 PRO PRO PRO VAL PRO PRO ARG ARG ARG ARG 0.420635 0.819672
14 ACE PRO PRO PRO VAL PRO PRO ARG ARG ARG 0.420168 0.806452
15 ACE PRO VAL GLN GLU THR NH2 0.418803 0.85
16 SER ALA GLU PRO VAL PRO LEU GLN LEU 0.413534 0.868852
17 ALA VAL PRO ILE ALA GLN 0.411765 0.892857
18 LEU PRO GLU THR GLY 0.410256 0.819672
19 ASN LEU VAL PRO MET VAL ALA ALA VAL 0.409091 0.806452
20 ASN LEU VAL PRO MET VAL ALA VAL VAL 0.409091 0.806452
21 ASN LEU VAL PRO GLN VAL ALA THR VAL 0.407407 0.836066
22 ASP ARG VAL GLU LEU ASN ALA PRO ARG GLN 0.405797 0.8
23 PRO PRO ALA TYR PRO PRO PRO PRO VAL PRO 0.40458 0.883333
24 GLY GLN VAL PRO PHE SER LYS GLU GLU CYS 0.40411 0.84127
25 GLN PRO PRO VAL PRO PRO GLN ARG PRO MET 0.401408 0.80303
26 ALA VAL PRO ILE 0.4 0.857143
27 PRO PRO PRO VAL PRO PRO TYR SER ALA GLY 0.4 0.872727
Similar Ligands (3D)
Ligand no: 1; Ligand: ACE GLU VAL ALA PRO PRO VAL 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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