Receptor
PDB id Resolution Class Description Source Keywords
1PB8 1.45 Å NON-ENZYME: SIGNAL_HORMONE CRYSTAL STRUCTURE OF THE NR1 LIGAND BINDING CORE IN COMPLEX SERINE AT 1.45 ANGSTROMS RESOLUTION RATTUS NORVEGICUS LIGAND BINDING RECEPTOR; RAT; NR1 LIGAND BINDING PROTEIN
Ref.: MECHANISMS OF ACTIVATION, INHIBITION AND SPECIFICIT CRYSTAL STRUCTURES OF THE NMDA RECEPTOR NR1 LIGAND-CORE EMBO J. V. 22 2873 2003
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
DSN A:901;
Valid;
none;
Ki = 7.02 uM
105.093 C3 H7 N O3 C([C@...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1PBQ 1.9 Å NON-ENZYME: SIGNAL_HORMONE CRYSTAL STRUCTURE OF THE NR1 LIGAND BINDING CORE IN COMPLEX DICHLOROKYNURENIC ACID (DCKA) AT 1.90 ANGSTROMS RESOLUTION RATTUS NORVEGICUS LIGAND BINDING RECEPTOR RAT NR1 LIGAND BINDING PROTEIN
Ref.: MECHANISMS OF ACTIVATION, INHIBITION AND SPECIFICIT CRYSTAL STRUCTURES OF THE NMDA RECEPTOR NR1 LIGAND-CORE EMBO J. V. 22 2873 2003
Members (7)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 301 families.
1 1Y20 Ki = 4.8 uM 1AC C4 H7 N O2 C1CC1(C(=O....
2 1PB7 - GLY C2 H5 N O2 C(C(=O)O)N
3 1Y1Z Ki = 0.831 mM 192 C5 H9 N O2 C1CC(C1)(C....
4 1PB8 Ki = 7.02 uM DSN C3 H7 N O3 C([C@H](C(....
5 1Y1M Ki = 15.3 mM AC5 C6 H11 N O2 C1CCC(C1)(....
6 1PBQ Ki = 0.54 uM DK1 C10 H5 Cl2 N O3 c1c(cc(c2c....
7 1PB9 Ki = 241 uM 4AX C3 H6 N2 O2 C1[C@H](C(....
70% Homology Family (7)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 221 families.
1 1Y20 Ki = 4.8 uM 1AC C4 H7 N O2 C1CC1(C(=O....
2 1PB7 - GLY C2 H5 N O2 C(C(=O)O)N
3 1Y1Z Ki = 0.831 mM 192 C5 H9 N O2 C1CC(C1)(C....
4 1PB8 Ki = 7.02 uM DSN C3 H7 N O3 C([C@H](C(....
5 1Y1M Ki = 15.3 mM AC5 C6 H11 N O2 C1CCC(C1)(....
6 1PBQ Ki = 0.54 uM DK1 C10 H5 Cl2 N O3 c1c(cc(c2c....
7 1PB9 Ki = 241 uM 4AX C3 H6 N2 O2 C1[C@H](C(....
50% Homology Family (19)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 181 families.
1 3OEM - OEM C5 H9 N O4 CN[C@H](CC....
2 3OEN - GLU C5 H9 N O4 C(CC(=O)O)....
3 3OEK - ASP C4 H7 N O4 C([C@@H](C....
4 4JWY - 1N4 C8 H13 N3 O3 CCCc1cnn(c....
5 3OEL - DGL C5 H9 N O4 C(CC(=O)O)....
6 4JWX - 1N4 C8 H13 N3 O3 CCCc1cnn(c....
7 2A5S - GLU C5 H9 N O4 C(CC(=O)O)....
8 2RC9 - 1AC C4 H7 N O2 C1CC1(C(=O....
9 2RC8 - DSN C3 H7 N O3 C([C@H](C(....
10 2RC7 - GLY C2 H5 N O2 C(C(=O)O)N
11 2RCB - DSN C3 H7 N O3 C([C@H](C(....
12 2RCA Kd = 16.4 nM GLY C2 H5 N O2 C(C(=O)O)N
13 1Y20 Ki = 4.8 uM 1AC C4 H7 N O2 C1CC1(C(=O....
14 1PB7 - GLY C2 H5 N O2 C(C(=O)O)N
15 1Y1Z Ki = 0.831 mM 192 C5 H9 N O2 C1CC(C1)(C....
16 1PB8 Ki = 7.02 uM DSN C3 H7 N O3 C([C@H](C(....
17 1Y1M Ki = 15.3 mM AC5 C6 H11 N O2 C1CCC(C1)(....
18 1PBQ Ki = 0.54 uM DK1 C10 H5 Cl2 N O3 c1c(cc(c2c....
19 1PB9 Ki = 241 uM 4AX C3 H6 N2 O2 C1[C@H](C(....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: DSN; Similar ligands found: 33
No: Ligand ECFP6 Tc MDL keys Tc
1 DSN 1 1
2 SER 1 1
3 CYS 0.65 0.84
4 DCY 0.65 0.84
5 DBB 0.6 0.692308
6 ABA 0.6 0.692308
7 2RA 0.6 0.75
8 HSE 0.590909 0.821429
9 C2N 0.571429 0.730769
10 ASP 0.545455 0.714286
11 ASN 0.545455 0.625
12 DAS 0.545455 0.714286
13 DAB 0.521739 0.724138
14 HL5 0.518519 0.814815
15 HCS 0.5 0.777778
16 AS2 0.5 0.703704
17 LEU 0.5 0.642857
18 CSO 0.5 0.636364
19 NVA 0.5 0.62069
20 API 0.5 0.633333
21 CSS 0.48 0.689655
22 DGY 0.47619 0.607143
23 GLU 0.461538 0.655172
24 DGL 0.461538 0.655172
25 GGL 0.461538 0.655172
26 ORN 0.444444 0.689655
27 SLZ 0.433333 0.625
28 11C 0.413793 0.633333
29 DLY 0.413793 0.666667
30 UN1 0.413793 0.633333
31 CME 0.40625 0.666667
32 LYS 0.4 0.645161
33 DHH 0.4 0.612903
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1PBQ; Ligand: DK1; 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: 1pbq.bio1) has 12 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 1PBQ; Ligand: DK1; 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: 1pbq.bio1) has 14 residues
No: Leader PDB Ligand Sequence Similarity
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