Receptor
PDB id Resolution Class Description Source Keywords
6EXJ 1.8 Å NON-ENZYME: OTHER PDZ DOMAIN FROM RAT SHANK3 BOUND TO THE C TERMINUS OF SOMATO RECEPTOR SUBTYPE 2 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 ASP LEU GLN THR SER ILE D:363;
B:363;
 Valid;
Valid;
 none;
none;
 Kd = 47 uM
715.758 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 ASP LEU GLN THR SER ILE; Similar ligands found: 58
No: Ligand ECFP6 Tc MDL keys Tc
1 ACE ASP LEU GLN THR SER ILE 1 1
2 ACE ILE GLU SER THR GLU ILE 0.588889 0.914894
3 ACE GLN LEU VAL THR SER LEU 0.586957 0.978261
4 THR LEU ILE ASP LEU THR GLU LEU ILE 0.565657 0.913043
5 ASN SER THR LEU GLN 0.548387 0.914894
6 LYS GLN THR SER VAL 0.534091 0.934783
7 PRO THR SER SER GLU GLN ILE 0.514286 0.8
8 SER GLN LEU LYS ASN ASN ALA LYS GLU ILE 0.5 0.846154
9 VAL LEU GLU ASP ARG ILE 0.494737 0.804348
10 LYS SER LEU LEU GLN GLN LEU LEU THR GLU 0.490909 0.88
11 SER GLY ILE PHE LEU GLU THR SER 0.481818 0.918367
12 LYS LEU VAL GLN LEU LEU THR THR THR 0.480769 0.877551
13 TYR ASP GLN ILE LEU 0.471698 0.75
14 LEU THR THR LYS LEU THR ASN THR ASN ILE 0.471698 0.862745
15 ALA ASN SER ARG VAL GLN ASP SER ILE ILE 0.461538 0.785714
16 ARG GLU ASP GLN GLU THR ALA VAL 0.457143 0.851064
17 ARG LEU GLN ARG ARG ARG GLU THR GLN VAL 0.451327 0.781818
18 VAL THR THR ASP ILE GLN VAL LYS VAL 0.451327 0.897959
19 CYS THR GLU LEU LYS LEU SER ASP TYR 0.448 0.785714
20 ACE ASP GLU VAL ASP 0QE 0.446809 0.791667
21 ACE GLU ALA GLN THR ARG LEU 0.442478 0.796296
22 LEU ALA SER LEU GLU SER GLN SER 0.441176 0.914894
23 ALA SER ASN GLU ASP MET GLU THR MET 0.440367 0.811321
24 GLU ALA THR GLN LEU MET ASN 0.4375 0.803922
25 ACE MET LEU SER VAL GLU GLU GLU GLY 0.435185 0.792453
26 ALA THR LYS ILE ASP ASN LEU ASP 0.434783 0.862745
27 ACE 1PA GLU GLU ILE 0.434343 0.7
28 ALA SER ASN GLU ASN ILE GLU THR MET 0.433628 0.830189
29 ILE GLN GLN SER ILE GLU ARG ILE 0.433628 0.763636
30 GLY ILE ASP ASP GLY MET ASN LEU ASN ILE 0.433333 0.770833
31 THR SER THR LEU GLN GLU GLN ILE GLY TRP 0.427536 0.75
32 ACE ASP GLU VAL ASP ASP GLU VAL ASP 0.425532 0.765957
33 SAC ARG GLY THR GLN THR GLU 0.422414 0.781818
34 SER PRO SER ILE 0.421687 0.847826
35 THR LYS ASN TYR LYS GLN THR SER VAL 0.420635 0.754386
36 ILE THR ASP GLN VAL PRO PHE SER VAL 0.42029 0.714286
37 THR PRO GLN ASP LEU ASN THR MET LEU 0.418605 0.626866
38 CYS THR GLU LEU LYS LEU ASN ASP TYR 0.417323 0.754386
39 ALA SER ASN GLU ASN MET GLU THR MET 0.416667 0.811321
40 SER LEU LYS ILE ASP ASN GLU ASP 0.416667 0.862745
41 GLU GLU ILE ASP VAL VAL SER VAL 0.416667 0.93617
42 ALA SER ASN GLU ASN ALA GLU THR MET 0.415929 0.811321
43 ACE VAL LYS GLU SER LEU VAL 0.415094 0.857143
44 SER LEU SER GLN SER LEU SER GLN SER 0.414141 0.893617
45 GLU ASP GLU ASP PHE GLU ILE LEU SER LEU 0.414062 0.862745
46 SER LEU LYS ILE ASP ASN LEU ASP 0.413793 0.862745
47 ILE LEU ASN ALA MET ILE THR LYS ILE 0.409836 0.814815
48 GLY ILE LEU GLU PHE VAL PHE THR LEU 0.409836 0.826923
49 VAL SER GLN ASN LOV ILE VAL 0.40678 0.918367
50 ACE PRO GLN GLN ALA THR ASP ASP 0.40678 0.650794
51 ALA ASN SER ARG TRP GLN THR SER ILE ILE 0.405594 0.666667
52 ILE ASN PHE ASP PHE ASN THR ILE 0.405405 0.754717
53 SER ASP LYS ILE ASP ASN LEU ASP 0.405172 0.862745
54 ALA LEU LYS ILE ASP ASN LEU ASP 0.403509 0.803922
55 ACE ILE TYR GLU SER LEU 0.401786 0.826923
56 THR ARG ARG GLU THR GLN LEU 0.401786 0.781818
57 GLU ALA GLN THR ARG LEU 0.401709 0.777778
58 SER SER THR ARG GLY ILE SER GLN LEU TRP 0.401361 0.681818
Similar Ligands (3D)
Ligand no: 1; Ligand: ACE ASP LEU GLN THR SER 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 : 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
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