Receptor
PDB id Resolution Class Description Source Keywords
3O5N 1.83 Å NON-ENZYME: OTHER TETRAHYDROQUINOLINE CARBOXYLATES ARE POTENT INHIBITORS OF TH PDZ DOMAIN, A PUTATIVE TARGET IN AUTISM DISORDERS MUS MUSCULUS PDZ DOMAIN PROTEIN-PROTEIN INTERACTION GKAP POSTSYNAPTIC PROTEIN BINDING
Ref.: DISCOVERY, STRUCTURE-ACTIVITY RELATIONSHIP STUDIES, CRYSTAL STRUCTURE OF NONPEPTIDE INHIBITORS BOUND TO SHANK3 PDZ DOMAIN. CHEMMEDCHEM V. 6 1411 2011
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
BR0 E:1;
Valid;
none;
Ki = 17.2 uM
304.255 C14 H12 N2 O6 c1cc(...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3O5N 1.83 Å NON-ENZYME: OTHER TETRAHYDROQUINOLINE CARBOXYLATES ARE POTENT INHIBITORS OF TH PDZ DOMAIN, A PUTATIVE TARGET IN AUTISM DISORDERS MUS MUSCULUS PDZ DOMAIN PROTEIN-PROTEIN INTERACTION GKAP POSTSYNAPTIC PROTEIN BINDING
Ref.: DISCOVERY, STRUCTURE-ACTIVITY RELATIONSHIP STUDIES, CRYSTAL STRUCTURE OF NONPEPTIDE INHIBITORS BOUND TO SHANK3 PDZ DOMAIN. CHEMMEDCHEM V. 6 1411 2011
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1256 families.
1 3O5N Ki = 17.2 uM BR0 C14 H12 N2 O6 c1cc(c2c(c....
70% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 355 families.
1 3QJM - ASP GLU THR ASN LEU n/a n/a
2 1Q3P - GLU ALA GLN THR ARG LEU n/a n/a
3 3O5N Ki = 17.2 uM BR0 C14 H12 N2 O6 c1cc(c2c(c....
50% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 272 families.
1 3QJM - ASP GLU THR ASN LEU n/a n/a
2 1Q3P - GLU ALA GLN THR ARG LEU n/a n/a
3 3O5N Ki = 17.2 uM BR0 C14 H12 N2 O6 c1cc(c2c(c....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: BR0; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 BR0 1 1
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3O5N; Ligand: BR0; Similar sites found: 56
This union binding pocket(no: 1) in the query (biounit: 3o5n.bio9) has 9 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 5H56 ADP 0.007312 0.45087 None
2 5H56 TYD 0.007312 0.45087 None
3 3I59 N6R 0.00538 0.44476 None
4 2H04 4UN 0.01098 0.41922 0.892857
5 4M7V NAP 0.0125 0.42672 2.67857
6 2OWZ CIT 0.005566 0.41503 2.67857
7 1H9G COA MYR 0.02231 0.4153 3.57143
8 2A4W BLM 0.0254 0.41378 3.57143
9 5UIJ TYD 0.02369 0.41001 3.57143
10 2D1S SLU 0.02081 0.40958 3.57143
11 3E5P PPI 0.00428 0.40929 3.57143
12 1NE7 16G 0.0001441 0.50901 4.46429
13 1GP6 SIN 0.008239 0.42626 4.46429
14 1GP6 QUE 0.008719 0.42626 4.46429
15 1Z0N BCD 0.004036 0.41467 4.46429
16 2Z9I GLY ALA THR VAL 0.0001655 0.4524 5.35714
17 2B9H ADP 0.003454 0.4471 5.35714
18 2VHW NAI 0.008628 0.43041 5.35714
19 1I1N SAH 0.03035 0.42076 5.35714
20 1U3G THF 0.02084 0.42072 5.35714
21 1U3G ADP 0.01351 0.41478 5.35714
22 2G36 TRP 0.008588 0.40751 5.35714
23 2QRD ATP 0.03256 0.40736 5.35714
24 1UKZ AMP 0.01557 0.41485 6.25
25 1UKZ ADP 0.02749 0.41485 6.25
26 2PIA FMN 0.01388 0.41285 6.25
27 3K87 FAD 0.001925 0.4602 7.14286
28 2BNF UTP 0.006016 0.44755 7.14286
29 3AHO 3A2 0.02111 0.43728 7.14286
30 4D42 NAP 0.01828 0.43057 7.14286
31 4D42 W0I 0.01828 0.43057 7.14286
32 3G9E RO7 0.01406 0.42664 7.14286
33 2DKH FAD 0.02415 0.41663 7.14286
34 1WUU ANP 0.02534 0.40614 7.14286
35 2X4Z X4Z 0.01453 0.4318 8.03571
36 1J09 GLU 0.009913 0.41472 8.03571
37 1J09 ATP 0.009913 0.41472 8.03571
38 4TMK T5A 0.01252 0.44173 8.92857
39 4WES HCA 0.0017 0.42272 8.92857
40 2APC UDM 0.01022 0.41288 8.92857
41 4IJP 1EH 0.0216 0.40053 8.92857
42 1QH8 HCA 0.0004506 0.45532 9.82143
43 5VQ4 HCA 0.001171 0.40064 9.82143
44 5IXJ THR 0.02761 0.42355 10.7143
45 3HY9 098 0.009062 0.41518 10.7143
46 1UNH IXM 0.01445 0.41112 10.7143
47 4KX8 L2O VAL VAL ASP 0.03526 0.4104 10.7143
48 3NC9 TR3 0.02058 0.4039 10.7143
49 4G17 0VN 0.002844 0.44427 11.6071
50 3KN5 ANP 0.01014 0.40802 11.6071
51 3SUD SUE 0.009833 0.42587 12.8079
52 3OIX FMN 0.02425 0.40799 13.3929
53 1HFE CYS 0.00656 0.41086 16.0714
54 1L6O SER LEU LYS LEU MET THR THR VAL 0.000006466 0.41715 19.6429
55 1RZX ACE VAL LYS GLU SER LEU VAL 0.000001909 0.49975 23.4694
56 1MFG GLU TYR LEU GLY LEU ASP VAL PRO VAL 0.00001213 0.4204 31.5789
Pocket No.: 2; Query (leader) PDB : 3O5N; Ligand: BR0; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 3o5n.bio6) has 9 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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