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Receptor
PDB id Resolution Class Description Source Keywords
4JWX 1.5 Å NON-ENZYME: SIGNAL_HORMONE GLUN2A LIGAND-BINDING CORE IN COMPLEX WITH PROPYL-NHP5G RATTUS NORVEGICUS BILOBED STRUCTURE UNKNOWN FUNCTION
Ref.: STRUCTURAL DETERMINANTS OF AGONIST EFFICACY AT THE BINDING SITE OF N-METHYL-D-ASPARTATE RECEPTORS. MOL.PHARMACOL. V. 84 114 2013
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
1N4 A:301;
Valid;
none;
submit data
199.207 C8 H13 N3 O3 CCCc1...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4JWX 1.5 Å NON-ENZYME: SIGNAL_HORMONE GLUN2A LIGAND-BINDING CORE IN COMPLEX WITH PROPYL-NHP5G RATTUS NORVEGICUS BILOBED STRUCTURE UNKNOWN FUNCTION
Ref.: STRUCTURAL DETERMINANTS OF AGONIST EFFICACY AT THE BINDING SITE OF N-METHYL-D-ASPARTATE RECEPTORS. MOL.PHARMACOL. V. 84 114 2013
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 286 families.
1 4JWX - 1N4 C8 H13 N3 O3 CCCc1cnn(c....
2 2A5S - GLU C5 H9 N O4 C(CC(=O)O)....
70% Homology Family (7)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 209 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)....
50% Homology Family (19)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 174 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: 1N4; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 1N4 1 1
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4JWX; Ligand: 1N4; Similar sites found with APoc: 67
This union binding pocket(no: 1) in the query (biounit: 4jwx.bio2) has 14 residues
No: Leader PDB Ligand Sequence Similarity
1 2GKS ADP 2.14286
2 4IOK ADP 2.14286
3 4Q9N NAI 2.5
4 4C01 QY9 2.5
5 4Z87 GDP 2.85714
6 4HKP TKW 2.85714
7 4AMV F6R 2.85714
8 6CEN ACE GLY VAL NLE ARG ILE NH2 3.07018
9 1JG3 ADN 3.40426
10 1I1N SAH 3.53982
11 2ZJ3 G6P 3.57143
12 4Z24 FAD 3.57143
13 2POC BG6 3.57143
14 1MOQ GLP 3.57143
15 4ITH RCM 3.57143
16 4UP4 GAL NAG 3.57143
17 3KV8 FAH 3.59712
18 3BW2 FMN 3.79404
19 1GVF PGH 3.92857
20 1DQX BMP 4.11985
21 5AA4 6X4 4.64286
22 6AMI TRP 5.35714
23 4TQK NAG 5.35714
24 5BRE 4UZ 5.35714
25 3HVJ 705 5.42986
26 2MBR EPU 6.07143
27 2MBR FAD 6.07143
28 1PVN MZP 6.42857
29 1Q3Q ANP 6.42857
30 2HJR APR 6.42857
31 3X44 PUS 6.42857
32 3DOO SKM 6.4982
33 2B6N ALA PRO THR 6.83453
34 5NE2 DGL 7.19424
35 3VV5 SLZ 7.30769
36 3RWO GDP 7.56757
37 1MDC PLM 7.57576
38 2GUD MAN 8.19672
39 2GUC MAN 8.19672
40 1LBF 137 8.50202
41 1XT8 CYS 8.57143
42 5MB4 NAG 8.57143
43 3IL6 B83 8.57143
44 3UWV 2PG 9.1954
45 4C0R GDS 9.67742
46 6H3O FAD 11.7857
47 3N26 ARG 15.0407
48 2YJP CYS 16.4286
49 4KQ6 DLZ 19.2857
50 4YMX ARG 19.6154
51 2VHA GLU 25.3571
52 6H1U ASP 26.0714
53 4DZ1 DAL 28.9575
54 4KQP GLN 29.3103
55 5L9O GOP 32.4627
56 6GPC ARG 32.5397
57 4POW OP1 32.8302
58 1LAF ARG 33.1933
59 1EJB INJ 35.7143
60 5ORG 6DB 38.403
61 1HSL HIS 39.0756
62 1WDN GLN 41.5929
63 1II5 GLU 42.4893
64 5EHS 2JJ 44.7761
65 5EHS 5OY 44.7761
66 4ZV1 ARG 45.4936
67 4YKI GLY 47.6562
Pocket No.: 2; Query (leader) PDB : 4JWX; Ligand: 1N4; 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: 4jwx.bio2) has 14 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 4JWX; Ligand: 1N4; Similar sites found with APoc: 5
This union binding pocket(no: 3) in the query (biounit: 4jwx.bio1) has 14 residues
No: Leader PDB Ligand Sequence Similarity
1 4AF0 IMP 1.79856
2 3ICC NAP 6.66667
3 4Q4K FMN 10.7143
4 2FLI DX5 18.6364
5 6BKA FMN 20
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