Receptor
PDB id Resolution Class Description Source Keywords
5OVP 1.5 Å NON-ENZYME: OTHER PDZ DOMAIN FROM RAT SHANK3 BOUND TO THE C TERMINUS OF CIRL RATTUS NORVEGICUS PDZ DOMAIN PEPTIDE BINDING POST-SYNAPTIC DENSITY C TERMINPROTEIN BINDING
Ref.: STRUCTURAL BASIS FOR PDZ DOMAIN INTERACTIONS IN THE POST-SYNAPTIC DENSITY SCAFFOLDING PROTEIN SHANK3. J. NEUROCHEM. V. 145 449 2018
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ACE GLN LEU VAL THR SER LEU B:1509;
 Valid;
 Atoms found MORE than expected: % Diff = 1.188;
 Kd = 9.1 uM
700.811 n/a O=C([...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5OVC 1.55 Å NON-ENZYME: OTHER PDZ DOMAIN FROM RAT SHANK3 BOUND TO THE C TERMINUS OF GKAP RATTUS NORVEGICUS PDZ DOMAIN PEPTIDE BINDING POST-SYNAPTIC DENSITY C TERMINPROTEIN BINDING
Ref.: STRUCTURAL BASIS FOR PDZ DOMAIN INTERACTIONS IN THE POST-SYNAPTIC DENSITY SCAFFOLDING PROTEIN SHANK3. J. NEUROCHEM. V. 145 449 2018
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1610 families.
1 5OVC Kd = 1.1 uM ACE GLU ALA GLN THR ARG LEU n/a n/a
2 6EXJ Kd = 47 uM ACE ASP LEU GLN THR SER ILE n/a n/a
3 5OVP Kd = 9.1 uM ACE GLN LEU VAL THR SER LEU n/a n/a
70% Homology Family (7)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 426 families.
1 5OVV Kd = 33 uM ACE ILE GLU SER THR GLU ILE n/a n/a
2 3QJM - ASP GLU THR ASN LEU n/a n/a
3 1Q3P - GLU ALA GLN THR ARG LEU n/a n/a
4 5OVC Kd = 1.1 uM ACE GLU ALA GLN THR ARG LEU n/a n/a
5 6EXJ Kd = 47 uM ACE ASP LEU GLN THR SER ILE n/a n/a
6 5OVP Kd = 9.1 uM ACE GLN LEU VAL THR SER LEU n/a n/a
7 3O5N Ki = 17.2 uM BR0 C14 H12 N2 O6 c1cc(c2c(c....
50% Homology Family (11)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 181 families.
1 5EMB - GLN GLU GLU TRP SEP THR VAL MET n/a n/a
2 5ELQ Kd = 2 uM ARG GLU ASP GLN GLU THR ALA VAL n/a n/a
3 5EMA Kd = 5.9 uM PRO ASP ASP ILE SEP THR VAL VAL n/a n/a
4 5EM9 Kd = 2.7 uM PRO GLU SEP LEU GLU SER CYS PHE n/a n/a
5 5OVV Kd = 33 uM ACE ILE GLU SER THR GLU ILE n/a n/a
6 1RZX Kd = 80 uM ACE VAL LYS GLU SER LEU VAL n/a n/a
7 5I7Z - LEU PRO PRO GLU GLU ARG LEU ILE n/a n/a
8 1Q3P - GLU ALA GLN THR ARG LEU n/a n/a
9 6EXJ Kd = 47 uM ACE ASP LEU GLN THR SER ILE n/a n/a
10 5OVP Kd = 9.1 uM ACE GLN LEU VAL THR SER LEU n/a n/a
11 3O5N Ki = 17.2 uM BR0 C14 H12 N2 O6 c1cc(c2c(c....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: ACE GLN LEU VAL THR SER LEU; Similar ligands found: 39
No: Ligand ECFP6 Tc MDL keys Tc
1 ACE GLN LEU VAL THR SER LEU 1 1
2 ACE ASP LEU GLN THR SER ILE 0.586957 0.978261
3 LYS GLN THR SER VAL 0.53012 0.955556
4 ASN SER THR LEU GLN 0.52809 0.934783
5 LYS LEU VAL GLN LEU LEU THR THR THR 0.520833 0.895833
6 ACE GLU ALA GLN THR ARG LEU 0.504854 0.811321
7 LYS SER LEU LEU GLN GLN LEU LEU THR GLU 0.485714 0.897959
8 ACE VAL LYS GLU SER LEU VAL 0.479167 0.875
9 GLY SER TYR LEU VAL THR SER VAL 0.466019 0.792453
10 LYS THR LYS LEU LEU 0.461538 0.836735
11 ACE MET LEU SER VAL GLU GLU GLU GLY 0.455446 0.807692
12 PHE ALA GLY LEU ARG GLN ALA VAL THR GLN 0.453704 0.777778
13 LEU LYS THR LYS LEU LEU 0.451613 0.836735
14 LEU ALA SER LEU GLU SER GLN SER 0.447917 0.934783
15 THR ARG ARG GLU THR GLN LEU 0.446602 0.796296
16 SER LEU ALA ASN THR VAL ALA THR LEU 0.441176 0.913043
17 ACE ILE GLU SER THR GLU ILE 0.43617 0.893617
18 SER LEU SER GLN SER LEU SER GLN SER 0.434783 0.913043
19 SER SER ARG THR ARG ARG GLU GLU GLN LEU 0.433735 0.76087
20 HIS LYS LEU VAL GLN LEU LEU THR THR THR 0.431034 0.728814
21 GLY ILE LEU GLU PHE VAL PHE THR LEU 0.426087 0.807692
22 TYR GLN SER LYS LEU 0.423077 0.796296
23 ACE SER HIS VAL ALA VAL GLU ASN ALA LEU 0.420168 0.785714
24 SER LEU TYR LEU THR VAL ALA THR LEU 0.418182 0.803922
25 GLU ALA GLN THR ARG LEU 0.418182 0.792453
26 ARG LEU GLN ARG ARG ARG GLU THR GLN VAL 0.418182 0.796296
27 ALA ARG THR GLU LEU TYR ARG SER LEU 0.418033 0.733333
28 GLU ALA THR GLN LEU MET ASN 0.416667 0.82
29 SAC ARG GLY THR GLN THR GLU 0.414414 0.796296
30 ACE THR GLU ASP VAL VAL CYS CYS 0.414141 0.891304
31 SER SER ARG THR ARG ARG GLU TPO GLN LEU 0.412371 0.722222
32 THR PRO GLN ASP LEU ASN THR MET LEU 0.41129 0.636364
33 PRO THR SER SER GLU GLN ILE 0.411215 0.781818
34 SER LEU TYR ASN VAL VAL ALA THR LEU 0.410256 0.807692
35 PHE ASN GLU LEU SER HIS LEU 0.409524 0.75
36 ACE ILE TYR GLU SER LEU 0.40566 0.807692
37 GLY THR LEU SER ASN ARG ALA SER LYS LEU 0.404255 0.854167
38 SER LEU LEU MET TRP ILE THR GLN LEU 0.403101 0.709677
39 THR LEU ILE ASP LEU THR GLU LEU ILE 0.4 0.891304
Similar Ligands (3D)
Ligand no: 1; Ligand: ACE GLN LEU VAL THR SER LEU; 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 : 5OVC; Ligand: ACE GLU ALA GLN THR ARG LEU; 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: 5ovc.bio1) has 20 residues
No: Leader PDB Ligand Sequence Similarity
APoc FAQ
Feedback