Receptor
PDB id Resolution Class Description Source Keywords
5OVV 1.4 Å NON-ENZYME: OTHER PDZ DOMAIN FROM RAT SHANK3 BOUND TO THE C TERMINUS OF PROSAP 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
SCN A:701;
B:801;
 Invalid;
Invalid;
 none;
none;
 submit data
58.082 C N S C(#N)...
ACE ILE GLU SER THR GLU ILE B:697;
 Valid;
 none;
 Kd = 33 uM
729.761 n/a O=C([...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5OVV 1.4 Å NON-ENZYME: OTHER PDZ DOMAIN FROM RAT SHANK3 BOUND TO THE C TERMINUS OF PROSAP 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 (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1610 families.
1 5OVV Kd = 33 uM ACE ILE GLU SER THR GLU ILE 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 ILE GLU SER THR GLU ILE; Similar ligands found: 40
No: Ligand ECFP6 Tc MDL keys Tc
1 ACE ILE GLU SER THR GLU ILE 1 1
2 ACE ASP LEU GLN THR SER ILE 0.588889 0.914894
3 THR LEU ILE ASP LEU THR GLU LEU ILE 0.565217 0.869565
4 PRO THR SER SER GLU GLN ILE 0.557895 0.830189
5 ALA ILE GLU THR ASA 0.547619 0.888889
6 ALA SER ASN GLU ASN ILE GLU THR MET 0.540816 0.862745
7 ILE GLN GLN SER ILE GLU ARG ILE 0.540816 0.792453
8 ACE ILE TYR GLU SER LEU 0.536842 0.823529
9 ACE VAL GLU ILE ASA 0.52381 0.777778
10 ACE 1PA GLU GLU ILE 0.523256 0.729167
11 GLU GLU ILE ASP VAL VAL SER VAL 0.494737 0.934783
12 LYS GLN THR SER VAL 0.493976 0.891304
13 ASN ASN LEU GLN ASP GLY THR GLU VAL 0.493671 0.829787
14 SER PRO SER ILE 0.486111 0.844444
15 ACE THR GLU ASP VAL VAL CYS CYS 0.473118 0.869565
16 MET ASN GLU ASN ILE 0.46988 0.787234
17 ALA SER ASN GLU ASN MET GLU THR MET 0.463918 0.843137
18 ALA SER ASN GLU ASP MET GLU THR MET 0.46 0.843137
19 ACE VAL LYS GLU SER LEU VAL 0.447917 0.854167
20 ALA SER ASN GLU ASN ALA GLU THR MET 0.446602 0.843137
21 THR ILE THR SER 0.443038 0.911111
22 ACE GLN LEU VAL THR SER LEU 0.43617 0.893617
23 ACE GLU ALA GLN THR ARG LEU 0.433962 0.759259
24 ALA ASN SER ARG VAL GLN ASP SER ILE ILE 0.428571 0.781818
25 SAC ARG GLY THR GLN THR GLU 0.425926 0.777778
26 ARG ARG ARG GLU THR GLN VAL 0.424242 0.759259
27 SER GLY ILE PHE LEU GLU THR SER 0.420561 0.877551
28 ACE ASP GLU VAL ASP 0QE 0.420455 0.75
29 ACE PTR GLU GLU ILE ACE 0.418367 0.637931
30 VAL THR THR ASP ILE GLN VAL LYS VAL 0.416667 0.895833
31 ASP PHE GLU GLU ILE 0.416667 0.75
32 ALA GLU THR PHE 0.413043 0.770833
33 GLY ILE LEU GLU PHE VAL PHE THR LEU 0.412281 0.788462
34 ACE ILE GLU PRO ASJ 0.411765 0.689655
35 ACE MET LEU SER VAL GLU GLU GLU GLY 0.411765 0.788462
36 ASP GLU THR ASN LEU 0.408163 0.8125
37 ARG GLU ASP GLN GLU THR ALA VAL 0.405941 0.847826
38 THR ARG ARG GLU THR GLN LEU 0.403846 0.777778
39 ARG LEU GLN ARG ARG ARG GLU THR GLN VAL 0.40367 0.777778
40 ASN SER THR LEU GLN 0.4 0.87234
Similar Ligands (3D)
Ligand no: 1; Ligand: ACE ILE GLU SER THR GLU ILE; 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 : 5OVV; Ligand: ACE ILE GLU SER THR GLU ILE; 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: 5ovv.bio1) has 17 residues
No: Leader PDB Ligand Sequence Similarity
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