Receptor
PDB id Resolution Class Description Source Keywords
6R50 1.81 Å EC: 3.4.24.89 CRYSTAL STRUCTURE OF HOLO PPEP-1(E143A/Y178F) IN COMPLEX WIT SUBSTRATE PEPTIDE AC-EVNAPVP-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
ZN A:301;
B:301;
 Part of Protein;
Part of Protein;
 none;
none;
 submit data
65.409 Zn [Zn+2...
ACE GLU VAL ASN ALA PRO VAL LPD C:0;
D:0;
 Valid;
Valid;
 none;
none;
 submit data
764.858 n/a O=C(N...
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 ASN ALA PRO VAL LPD; Similar ligands found: 33
No: Ligand ECFP6 Tc MDL keys Tc
1 ACE GLU VAL ASN ALA PRO VAL LPD 1 1
2 ACE GLU VAL ALA PRO PRO VAL LPD 0.757576 0.947368
3 ACE GLU VAL ASN PRO PRO VAL LPD 0.730769 1
4 ACE GLU VAL ASN PRO ALA VAL LPD 0.728155 1
5 ACE GLU VAL ASN PRO PRO VAL PRO NH2 0.625 1
6 ACE GLU VAL ASN PRO 0.612245 0.947368
7 ASP ARG VAL GLU LEU ASN ALA PRO ARG GLN 0.527559 0.846154
8 ACE GLN GLU ARG GLU VAL PRO CYS 0.495935 0.8
9 ACE PRO VAL GLN GLU THR NH2 0.482143 0.868852
10 GLU PTR LEU GLY LEU ASP VAL PRO VAL 0.449541 0.87931
11 ASN LEU VAL PRO GLN VAL ALA THR VAL 0.439394 0.885246
12 ALA VAL PRO ILE ALA GLN 0.435897 0.847458
13 SER ALA GLU PRO VAL PRO LEU GLN LEU 0.435115 0.887097
14 GLY GLN VAL PRO PHE SER LYS GLU GLU CYS 0.433566 0.859375
15 ASN LEU VAL PRO MET VAL ALA VAL VAL 0.430769 0.854839
16 ASN LEU VAL PRO MET VAL ALA ALA VAL 0.430769 0.854839
17 ALA PRO GLN PRO ALA PRO GLU ASN ALA TYR 0.42446 0.888889
18 LEU PRO GLU THR GLY 0.422414 0.83871
19 PRO THR PRO SER ALA PRO VAL PRO LEU 0.421488 0.873016
20 BOC ALA ALA PRO GLU 0.419643 0.793651
21 GLU PRO VAL GLU THR THR ASP TYR 0.414815 0.84375
22 ASN LEU VAL PRO THR VAL ALA THR VAL 0.414062 0.885246
23 ACE PRO ILE GLN GLU GLU 0.412281 0.85
24 ASN LEU VAL PRO MET VAL ALA THR VAL 0.411765 0.830769
25 ASN LEU VAL PRO VAL VAL ALA THR VAL 0.410853 0.885246
26 ACE ILE GLU PRO ASJ 0.410256 0.790323
27 6NA PTR VAL ASN VAL 9PR 0.407407 0.767123
28 ACE ALA PRO ALA 0.40625 0.789474
29 PRO GLU PRO THR ALA PRO PRO GLU GLU 0.402985 0.901639
30 ASN LEU VAL PRO SER VAL ALA THR VAL 0.401515 0.857143
31 GLN ASN TYR PRO ILE VAL GLN 0.40146 0.830769
32 LYS PRO PHE PTR VAL ASN VAL GLU PHE 0.4 0.777778
33 ALA VAL PRO ILE 0.4 0.813559
Similar Ligands (3D)
Ligand no: 1; Ligand: ACE GLU VAL ASN ALA 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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