Receptor
PDB id Resolution Class Description Source Keywords
4XAS 2.35 Å NON-ENZYME: SIGNAL_HORMONE MGLUR2 ECD LIGAND COMPLEX HOMO SAPIENS MGLUR2 ECD SIGNALING PROTEIN
Ref.: SYNTHESIS AND PHARMACOLOGICAL CHARACTERIZATION OF C4-DISUBSTITUTED ANALOGS OF 1S,2S,5R,6S-2-AMINOBICYCLO[3.1.0]HEXANE-2,6-DICARBO IDENTIFICATION OF A POTENT, SELECTIVE METABOTROPIC RECEPTOR AGONIST AND DETERMINATION OF AGONIST-BOUND MGLU2 AND MGLU3 A
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
40H A:601;
B:601;
 Valid;
Valid;
 none;
none;
 Ki = 260 nM
211.215 C10 H13 N O4 C1CC1...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4XAQ 2.21 Å NON-ENZYME: SIGNAL_HORMONE MGLUR2 ECD AND MGLUR3 ECD WITH LIGANDS HOMO SAPIENS MGLUR2 MGLUR3 SIGNALING PROTEIN
Ref.: SYNTHESIS AND PHARMACOLOGICAL CHARACTERIZATION OF C4-DISUBSTITUTED ANALOGS OF 1S,2S,5R,6S-2-AMINOBICYCLO[3.1.0]HEXANE-2,6-DICARBO IDENTIFICATION OF A POTENT, SELECTIVE METABOTROPIC RECEPTOR AGONIST AND DETERMINATION OF AGONIST-BOUND MGLU2 AND MGLU3 A
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 289 families.
1 4XAS Ki = 260 nM 40H C10 H13 N O4 C1CC12C[C@....
2 4XAQ Ki = 71.7 nM 40F C8 H11 N O4 C1C[C@]([C....
70% Homology Family (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 214 families.
1 2E4U - GLU C5 H9 N O4 C(CC(=O)O)....
2 2E4W - C5A C7 H11 N O4 C1C[C@](C[....
3 2E4V - 2CG C7 H9 N O6 C1([C@H]([....
4 4XAS Ki = 260 nM 40H C10 H13 N O4 C1CC12C[C@....
5 4XAQ Ki = 71.7 nM 40F C8 H11 N O4 C1C[C@]([C....
6 4XAR Ki = 107 nM 40F C8 H11 N O4 C1C[C@]([C....
50% Homology Family (7)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 181 families.
1 2E4U - GLU C5 H9 N O4 C(CC(=O)O)....
2 2E4W - C5A C7 H11 N O4 C1C[C@](C[....
3 2E4V - 2CG C7 H9 N O6 C1([C@H]([....
4 4XAS Ki = 260 nM 40H C10 H13 N O4 C1CC12C[C@....
5 4XAQ Ki = 71.7 nM 40F C8 H11 N O4 C1C[C@]([C....
6 4XAR Ki = 107 nM 40F C8 H11 N O4 C1C[C@]([C....
7 1EWK - GLU C5 H9 N O4 C(CC(=O)O)....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: 40H; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 40H 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: 40H; Similar ligands found: 36
No: Ligand Similarity coefficient
1 2CG 0.9452
2 40F 0.9272
3 ICT 0.9102
4 J01 0.9094
5 OTD 0.9090
6 ATH 0.9088
7 MIC 0.9041
8 KAI 0.9028
9 CIT 0.8992
10 NCD 0.8890
11 HMQ 0.8889
12 FLC 0.8888
13 NLQ 0.8880
14 87L 0.8867
15 S2T 0.8867
16 HCA 0.8860
17 NLG 0.8817
18 CCB 0.8789
19 TRA 0.8751
20 0GY 0.8747
21 KDO 0.8743
22 NZ2 0.8734
23 NTC 0.8713
24 V6F 0.8710
25 TSA 0.8700
26 7A3 0.8670
27 0GZ 0.8665
28 AIN 0.8646
29 M1P 0.8632
30 GLY LEU 0.8629
31 TRC 0.8623
32 LT3 0.8613
33 8VE 0.8604
34 NGO 0.8585
35 R1P 0.8550
36 FRU 0.8539
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4XAQ; Ligand: 40F; Similar sites found with APoc: 1
This union binding pocket(no: 1) in the query (biounit: 4xaq.bio1) has 15 residues
No: Leader PDB Ligand Sequence Similarity
1 1Z17 ILE 8.13953
Pocket No.: 2; Query (leader) PDB : 4XAQ; Ligand: 40F; Similar sites found with APoc: 1
This union binding pocket(no: 2) in the query (biounit: 4xaq.bio1) has 16 residues
No: Leader PDB Ligand Sequence Similarity
1 1Z17 ILE 8.13953
APoc FAQ
Feedback