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 289 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 214 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 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 (2D)
Ligand no: 1; Ligand: 1N4; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 1N4 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: 1N4; Similar ligands found: 68
No: Ligand Similarity coefficient
1 ATH 0.9254
2 OMD 0.9234
3 MMA 0.9128
4 FRU 0.9104
5 ICT 0.9104
6 3C7 0.9068
7 CKU 0.9035
8 AOR 0.8997
9 XH2 0.8985
10 GLO 0.8976
11 SF6 0.8943
12 HQ9 0.8943
13 KDO 0.8911
14 9KH 0.8903
15 8VN 0.8880
16 SRO 0.8867
17 PRZ 0.8861
18 3R6 0.8858
19 AMG 0.8851
20 SOR 0.8834
21 CIT 0.8832
22 SOL 0.8812
23 CSN 0.8806
24 091 0.8801
25 3S6 0.8798
26 GLY PRO 0.8790
27 9PY 0.8790
28 TRC 0.8785
29 DIU 0.8782
30 NFQ 0.8779
31 SX1 0.8777
32 M3C 0.8774
33 DNF 0.8772
34 5MK 0.8770
35 EUG 0.8756
36 NCD 0.8755
37 GLG 0.8719
38 CBF 0.8704
39 GLY ASP 0.8702
40 GLY MET 0.8699
41 IPZ 0.8699
42 JAA 0.8695
43 NBG 0.8690
44 MIG 0.8688
45 F6P 0.8678
46 GOX 0.8674
47 4HM 0.8671
48 FA3 0.8669
49 GLA 0.8657
50 OTD 0.8656
51 2MN 0.8654
52 DQA 0.8651
53 NBB 0.8637
54 463 0.8631
55 SBK 0.8628
56 ZZ8 0.8613
57 N7I 0.8609
58 6R8 0.8607
59 REL 0.8594
60 57O 0.8593
61 FA1 0.8593
62 MWP 0.8577
63 FUD 0.8573
64 KDN 0.8565
65 MIF 0.8560
66 IN2 0.8555
67 QIC 0.8532
68 MMN 0.8517
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: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 4jwx.bio2) has 14 residues
No: Leader PDB Ligand Sequence Similarity
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: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 4jwx.bio1) has 14 residues
No: Leader PDB Ligand Sequence Similarity
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