Receptor
PDB id Resolution Class Description Source Keywords
4XAR 2.26 Å NON-ENZYME: SIGNAL_HORMONE MGLUR2 ECD AND MGLUR3 ECD COMPLEX WITH LIGANDS HOMO SAPIENS MGLUR2 MGLUR3 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
IOD A:608;
A:605;
A:609;
A:607;
A:602;
A:604;
A:603;
A:606;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
126.904 I [I-]
40F A:601;
Valid;
none;
Ki = 107 nM
185.177 C8 H11 N O4 C1C[C...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4XAR 2.26 Å NON-ENZYME: SIGNAL_HORMONE MGLUR2 ECD AND MGLUR3 ECD COMPLEX WITH LIGANDS HOMO SAPIENS MGLUR2 MGLUR3 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
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 289 families.
1 4XAR Ki = 107 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: 40F; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 40F 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: 40F; Similar ligands found: 124
No: Ligand Similarity coefficient
1 ICT 0.9533
2 C5A 0.9372
3 2CG 0.9277
4 40H 0.9272
5 XX3 0.9198
6 FLC 0.9140
7 NHG 0.9127
8 CIT 0.9109
9 GLR 0.9093
10 41K 0.9067
11 DXG 0.9020
12 M74 0.8976
13 XYH 0.8958
14 DER 0.8949
15 A3M 0.8949
16 NCD 0.8945
17 LFC 0.8941
18 BCU 0.8932
19 TPO 0.8921
20 152 0.8910
21 PSJ 0.8908
22 7A3 0.8906
23 RES 0.8896
24 GLN 0.8893
25 R1P 0.8890
26 KDG 0.8884
27 SOL 0.8882
28 DEW 0.8881
29 MIC 0.8880
30 K2Q 0.8863
31 JF4 0.8862
32 RNS 0.8860
33 GCO 0.8858
34 PHE 0.8848
35 OGA 0.8847
36 M5E 0.8843
37 FRU 0.8834
38 PPY 0.8834
39 NLG 0.8829
40 AKG 0.8825
41 SKJ 0.8820
42 9ON 0.8818
43 GLO 0.8815
44 GLU 0.8814
45 PDC 0.8807
46 F31 0.8800
47 2IT 0.8799
48 FX1 0.8793
49 3MF 0.8789
50 5XB 0.8789
51 2AL 0.8789
52 XUL 0.8786
53 RNT 0.8785
54 JF1 0.8783
55 ONL 0.8779
56 FIX 0.8776
57 NAG 0.8771
58 HYA 0.8762
59 A5P 0.8759
60 7UC 0.8754
61 QUS 0.8750
62 ICO 0.8746
63 HL4 0.8746
64 0JD 0.8745
65 HIS 0.8744
66 ICB 0.8744
67 HCI 0.8741
68 APG 0.8738
69 M72 0.8736
70 TAG 0.8722
71 FOC 0.8721
72 2C2 0.8719
73 DGN 0.8713
74 3BU 0.8707
75 NZ2 0.8706
76 61M 0.8705
77 OTD 0.8701
78 DAL DAL 0.8699
79 SOR 0.8694
80 8SZ 0.8686
81 IPM 0.8685
82 2BX 0.8683
83 SDD 0.8681
84 4HP 0.8678
85 J0Z 0.8676
86 E4P 0.8675
87 FK8 0.8673
88 CS2 0.8670
89 0OC 0.8668
90 HFA 0.8663
91 BZQ 0.8656
92 TLA 0.8656
93 GVM 0.8653
94 TL6 0.8649
95 PQK 0.8649
96 LPK 0.8648
97 J01 0.8648
98 MES 0.8645
99 LYS 0.8642
100 RLG 0.8639
101 APS 0.8639
102 3PG 0.8623
103 15N 0.8617
104 S2T 0.8609
105 SMN 0.8608
106 4TB 0.8607
107 SEP 0.8597
108 XLS 0.8597
109 7Y3 0.8593
110 DHK 0.8584
111 TLM 0.8582
112 27L 0.8579
113 J9T 0.8566
114 CSN 0.8556
115 DHY 0.8554
116 MQB 0.8547
117 069 0.8543
118 XYL 0.8541
119 BMA 0.8540
120 TIH 0.8537
121 2PG 0.8532
122 ORN 0.8520
123 R5P 0.8519
124 GAL 0.8515
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4XAR; Ligand: 40F; 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: 4xar.bio1) has 13 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 4XAR; Ligand: 40F; 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: 4xar.bio1) has 13 residues
No: Leader PDB Ligand Sequence Similarity
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