Receptor
PDB id Resolution Class Description Source Keywords
3E5P 2.5 Å EC: 5.1.1.1 CRYSTAL STRUCTURE OF ALANINE RACEMASE FROM E.FAECALIS ENTEROCOCCUS FAECALIS ALR ALANINE RACEMASE PLP SCP ISOMERASE PYRIDOXAL PHOSPH
Ref.: STRUCTURAL INSIGHTS INTO THE ALANINE RACEMASE FROM ENTEROCOCCUS FAECALIS. BIOCHIM.BIOPHYS.ACTA V.1794 1030 2009
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
2PE C:401;
Invalid;
none;
submit data
414.488 C18 H38 O10 C(COC...
EPE A:430;
Invalid;
none;
submit data
238.305 C8 H18 N2 O4 S C1CN(...
PLP A:390;
B:390;
C:390;
Invalid;
Invalid;
Invalid;
none;
none;
none;
submit data
247.142 C8 H10 N O6 P Cc1c(...
PPI A:400;
B:400;
C:400;
Valid;
Valid;
Valid;
none;
none;
none;
submit data
74.079 C3 H6 O2 CCC(=...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3E5P 2.5 Å EC: 5.1.1.1 CRYSTAL STRUCTURE OF ALANINE RACEMASE FROM E.FAECALIS ENTEROCOCCUS FAECALIS ALR ALANINE RACEMASE PLP SCP ISOMERASE PYRIDOXAL PHOSPH
Ref.: STRUCTURAL INSIGHTS INTO THE ALANINE RACEMASE FROM ENTEROCOCCUS FAECALIS. BIOCHIM.BIOPHYS.ACTA V.1794 1030 2009
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 8 families.
1 3E5P - PPI C3 H6 O2 CCC(=O)O
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 7 families.
1 3E5P - PPI C3 H6 O2 CCC(=O)O
50% Homology Family (10)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 1BD0 - IN5 C10 H18 N2 O8 P2 Cc1c(c(c(c....
2 1XQK - PMH C11 H14 N3 O7 P Cc1c(c(c(c....
3 1XQL - PLP C8 H10 N O6 P Cc1c(c(c(c....
4 1FTX - EPC C10 H16 N2 O8 P2 Cc1c(c(c(c....
5 2SFP Ki = 20 mM PPI C3 H6 O2 CCC(=O)O
6 1L6G - PDD C11 H17 N2 O7 P Cc1c(c(c(c....
7 1NIU Ki = 0.08 uM DCS C11 H16 N3 O7 P Cc1c(c(c(c....
8 1L6F - PP3 C11 H17 N2 O7 P Cc1c(c(c(c....
9 2VD9 - EPC C10 H16 N2 O8 P2 Cc1c(c(c(c....
10 3E5P - PPI C3 H6 O2 CCC(=O)O
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: PPI; Similar ligands found: 12
No: Ligand ECFP6 Tc MDL keys Tc
1 PPI 1 1
2 BUA 0.5625 0.785714
3 2KT 0.5625 0.625
4 SMB 0.5 0.642857
5 LEA 0.473684 0.647059
6 AAE 0.470588 0.625
7 R3W 0.466667 0.642857
8 BXA 0.466667 0.642857
9 FAH 0.466667 0.642857
10 ACY 0.461538 0.636364
11 IVA 0.444444 0.714286
12 39J 0.4 0.6
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3E5P; Ligand: PPI; 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: 3e5p.bio2) has 5 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 3E5P; Ligand: PPI; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 3e5p.bio2) has 5 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 3E5P; Ligand: PPI; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 3e5p.bio1) has 7 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 3E5P; Ligand: PPI; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 3e5p.bio1) has 6 residues
No: Leader PDB Ligand Sequence Similarity
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