Receptor
PDB id Resolution Class Description Source Keywords
3QJM 2.31 Å NON-ENZYME: BINDING STRUCTURAL FLEXIBILITY OF SHANK PDZ DOMAIN IS IMPORTANT FOR BINDING TO DIFFERENT LIGANDS RATTUS NORVEGICUS PDZ DOMAIN PROTEIN-PROTEIN INTERACTION BETA-PIX PROTEIN B
Ref.: THE STRUCTURAL FLEXIBILITY OF THE SHANK1 PDZ DOMAIN IMPORTANT FOR ITS BINDING TO DIFFERENT LIGANDS BIOCHEM.BIOPHYS.RES.COMMUN. V. 407 207 2011
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ASP GLU THR ASN LEU C:642;
D:642;
 Valid;
Valid;
 none;
none;
 submit data
573.58 n/a O=C(N...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1Q3P 2.25 Å NON-ENZYME: BINDING CRYSTAL STRUCTURE OF THE SHANK PDZ-LIGAND COMPLEX REVEALS A CLASS I PDZ INTERACTION AND A NOVEL PDZ-PDZ DIMERIZATION RATTUS NORVEGICUS SHANK PDZ GKAP CRYSTAL STRUCTURE PEPTIDE BINDING PROTEIN
Ref.: CRYSTAL STRUCTURE OF THE SHANK PDZ-LIGAND COMPLEX REVEALS A CLASS I PDZ INTERACTION AND A NOVEL PDZ-PDZ DIMERIZATION J.BIOL.CHEM. V. 278 48099 2003
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 552 families.
1 3QJM - ASP GLU THR ASN LEU n/a n/a
2 1Q3P - GLU ALA GLN THR ARG 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 (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 322 families.
1 3QJM - ASP GLU THR ASN LEU n/a n/a
2 5OVC Kd = 1.1 uM ACE GLU ALA GLN THR ARG LEU n/a n/a
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: ASP GLU THR ASN LEU; Similar ligands found: 38
No: Ligand ECFP6 Tc MDL keys Tc
1 ASP GLU THR ASN LEU 1 1
2 ALA ILE GLU THR ASA 0.545455 0.909091
3 VAL GLY ILE THR ASN VAL ASP LEU 0.533981 0.893617
4 SER LEU LYS ILE ASP ASN GLU ASP 0.486486 0.84
5 ALA THR LYS ILE ASP ASN LEU ASP 0.481481 0.877551
6 ASP LEU LYS ILE ASP ASN LEU ASP 0.481132 0.816327
7 ALA SER ASN GLU ASN MET GLU THR MET 0.48 0.823529
8 ALA SER ASN GLU ASP MET GLU THR MET 0.475728 0.823529
9 ASP SEP TYR GLU VAL LEU ASP LEU 0.471545 0.706897
10 THR LEU ILE ASP LEU THR GLU LEU ILE 0.456311 0.931818
11 ALA SER ASN GLU ASN ILE GLU THR MET 0.453704 0.807692
12 ALA SER ASN GLU ASN ALA GLU THR MET 0.448598 0.823529
13 GLY ASP GLU GLU THR GLY GLU 0.445545 0.791667
14 ASP GLU PTR GLU ASN VAL ASP 0.445455 0.701754
15 ACE VAL GLU ILE ASA 0.44086 0.795455
16 ACE ASP GLU VAL ASP ASP GLU VAL ASP 0.433333 0.818182
17 ASN SER THR LEU GLN 0.43299 0.891304
18 LYS SER LEU LEU GLN GLN LEU LEU THR GLU 0.432432 0.82
19 ASP PHE M3L THR ASP 0.431193 0.711864
20 ASP LEU TYR CYS TYR GLU GLN LEU ASN 0.42735 0.777778
21 ALA ASP LYS ILE ASP ASN LEU ASP 0.425926 0.816327
22 ASN ASN LEU GLN ASP GLY THR GLU VAL 0.425287 0.847826
23 LEU THR THR LYS LEU THR ASN THR ASN ILE 0.424528 0.877551
24 SER ASP LYS ILE ASP ASN LEU ASP 0.423423 0.84
25 CYS THR GLU LEU LYS LEU ASN ASP TYR 0.422764 0.796296
26 ALA LEU LYS ILE ASP ASN LEU ASP 0.422018 0.816327
27 SER LEU LYS ILE ASP ASN LEU ASP 0.419643 0.84
28 GLY ILE ILE ASN THR LEU 0.416667 0.87234
29 ALA GLU THR PHE TYR VAL ASP GLY 0.412281 0.82
30 ACE ILE GLU SER THR GLU ILE 0.408163 0.8125
31 THR ARG ARG GLU THR GLN LEU 0.407407 0.759259
32 ARG LEU GLN ARG ARG ARG GLU THR GLN VAL 0.40708 0.759259
33 MET ASN GLU ASN ILE 0.406593 0.886364
34 GLU ALA THR GLN LEU MET ASN 0.405405 0.816327
35 ALA GLU THR PHE 0.402062 0.826087
36 SER ALA LYS ILE ASP ASN LEU ASP 0.401709 0.84
37 ALA LEU LYS ILE ASP ASN MET ASP 0.401709 0.754717
38 SER LEU LYS ILE ASP ASN MET ASP 0.4 0.777778
Similar Ligands (3D)
Ligand no: 1; Ligand: ASP GLU THR ASN 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 : 1Q3P; Ligand: 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: 1q3p.bio2) has 17 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 1Q3P; Ligand: 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: 2) in the query (biounit: 1q3p.bio2) has 15 residues
No: Leader PDB Ligand Sequence Similarity
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