Receptor
PDB id Resolution Class Description Source Keywords
6FFI 2.2 Å EC: 3.2.1.17 CRYSTAL STRUCTURE OF MGLUR5 IN COMPLEX WITH MMPEP AT 2.2 A HOMO SAPIENS, ENTEROBACTERIA PHAGE T4 7TM RECEPTOR GPCR MEMBRANE-PROTEIN SIGNALING PROTEIN MEPROTEIN
Ref.: STRUCTURE-BASED OPTIMIZATION STRATEGIES FOR G PROTEIN-COUPLED RECEPTOR (GPCR) ALLOSTERIC MODULATO CASE STUDY FROM ANALYSES OF NEW METABOTROPIC GLUTAM RECEPTOR 5 (MGLU5) X-RAY STRUCTURES. J.MED.CHEM. V. 62 207 2019
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
OLA A:4001;
A:4008;
A:4007;
A:4002;
A:4003;
A:4004;
A:4005;
 Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
none;
none;
none;
 submit data
282.461 C18 H34 O2 CCCCC...
D8B A:4009;
 Valid;
 none;
 ic50 = 8 nM
223.27 C15 H13 N O Cc1cc...
MES A:4006;
 Invalid;
 none;
 submit data
195.237 C6 H13 N O4 S C1COC...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
6FFI 2.2 Å EC: 3.2.1.17 CRYSTAL STRUCTURE OF MGLUR5 IN COMPLEX WITH MMPEP AT 2.2 A HOMO SAPIENS, ENTEROBACTERIA PHAGE T4 7TM RECEPTOR GPCR MEMBRANE-PROTEIN SIGNALING PROTEIN MEPROTEIN
Ref.: STRUCTURE-BASED OPTIMIZATION STRATEGIES FOR G PROTEIN-COUPLED RECEPTOR (GPCR) ALLOSTERIC MODULATO CASE STUDY FROM ANALYSES OF NEW METABOTROPIC GLUTAM RECEPTOR 5 (MGLU5) X-RAY STRUCTURES. J.MED.CHEM. V. 62 207 2019
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 22 families.
1 6FFI ic50 = 8 nM D8B C15 H13 N O Cc1cccc(n1....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 17 families.
1 6FFI ic50 = 8 nM D8B C15 H13 N O Cc1cccc(n1....
50% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 11 families.
1 5EE7 Kd = 0.62 nM 5MV C32 H27 Cl2 N3 O4 C[C@@H](c1....
2 6FFI ic50 = 8 nM D8B C15 H13 N O Cc1cccc(n1....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: D8B; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 D8B 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: D8B; Similar ligands found: 72
No: Ligand Similarity coefficient
1 KVD 0.9476
2 PIT 0.9393
3 IW4 0.9289
4 LJ2 0.9156
5 LJ1 0.9137
6 4YE 0.9130
7 STL 0.9116
8 4YF 0.9040
9 CMG 0.9039
10 245 0.9022
11 NZ4 0.9016
12 OUG 0.9010
13 SJR 0.8989
14 BVB 0.8986
15 IW3 0.8981
16 2M7 0.8964
17 IW5 0.8918
18 Q92 0.8917
19 DZ2 0.8910
20 RE2 0.8903
21 83D 0.8885
22 FY8 0.8879
23 WA2 0.8877
24 TVC 0.8873
25 IEE 0.8865
26 EEY 0.8861
27 LJ5 0.8854
28 JBB 0.8850
29 ZEA 0.8847
30 WA1 0.8842
31 IW2 0.8831
32 8KW 0.8828
33 1W4 0.8811
34 DZ3 0.8797
35 HPX 0.8793
36 IPJ 0.8784
37 6H2 0.8768
38 FHV 0.8760
39 AHR AHR 0.8752
40 4TX 0.8750
41 C4F 0.8749
42 7G2 0.8745
43 OT4 0.8729
44 ZTW 0.8728
45 YIP 0.8726
46 T34 0.8725
47 K0G 0.8721
48 U14 0.8715
49 7EH 0.8701
50 4P9 0.8698
51 IJ1 0.8695
52 MR5 0.8690
53 0XR 0.8688
54 HCC 0.8685
55 0V7 0.8682
56 BSU 0.8681
57 47V 0.8681
58 16L 0.8674
59 72G 0.8670
60 D8I 0.8665
61 5TU 0.8655
62 0V8 0.8627
63 IIH 0.8624
64 4AJ 0.8623
65 68C 0.8620
66 ML1 0.8620
67 3CX 0.8616
68 TH1 0.8615
69 QS4 0.8591
70 TVZ 0.8581
71 N9M 0.8576
72 OAK 0.8529
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 6FFI; Ligand: D8B; 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: 6ffi.bio1) has 18 residues
No: Leader PDB Ligand Sequence Similarity
APoc FAQ
Feedback