Receptor
PDB id Resolution Class Description Source Keywords
4MS4 1.9 Å NON-ENZYME: SIGNAL_HORMONE CRYSTAL STRUCTURE OF THE EXTRACELLULAR DOMAIN OF HUMAN GABA( RECEPTOR BOUND TO THE AGONIST BACLOFEN HOMO SAPIENS HETERODIMERIC PROTEIN COMPLEX VENUS FLYTRAP MODULE NEUROTRRECEPTOR SIGNALING PROTEIN-AGONIST COMPLEX
Ref.: STRUCTURAL MECHANISM OF LIGAND ACTIVATION IN HUMAN RECEPTOR. NATURE V. 504 254 2013
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
NAG B:501;
 Invalid;
 none;
 submit data
221.208 C8 H15 N O6 CC(=O...
2C0 A:501;
 Valid;
 none;
 submit data
213.661 C10 H12 Cl N O2 c1cc(...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4MS4 1.9 Å NON-ENZYME: SIGNAL_HORMONE CRYSTAL STRUCTURE OF THE EXTRACELLULAR DOMAIN OF HUMAN GABA( RECEPTOR BOUND TO THE AGONIST BACLOFEN HOMO SAPIENS HETERODIMERIC PROTEIN COMPLEX VENUS FLYTRAP MODULE NEUROTRRECEPTOR SIGNALING PROTEIN-AGONIST COMPLEX
Ref.: STRUCTURAL MECHANISM OF LIGAND ACTIVATION IN HUMAN RECEPTOR. NATURE V. 504 254 2013
Members (7)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 289 families.
1 4MR7 - 2BV C18 H28 Cl2 N O3 P C[C@@H](c1....
2 4MQF - 2BQ C9 H12 Cl N O4 S c1cc(ccc1[....
3 4MS1 - 381 C10 H22 N O2 P C1CCC(CC1)....
4 4MS4 - 2C0 C10 H12 Cl N O2 c1cc(ccc1[....
5 4MR8 - 2BW C8 H20 N O4 P CCOC(OCC)P....
6 4MS3 - ABU C4 H9 N O2 C(CC(=O)O)....
7 4MR9 - 2BX C8 H15 N O3 CC1(CO[C@H....
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 4MR7 - 2BV C18 H28 Cl2 N O3 P C[C@@H](c1....
2 4MQF - 2BQ C9 H12 Cl N O4 S c1cc(ccc1[....
3 4MS1 - 381 C10 H22 N O2 P C1CCC(CC1)....
4 4MS4 - 2C0 C10 H12 Cl N O2 c1cc(ccc1[....
5 4MR8 - 2BW C8 H20 N O4 P CCOC(OCC)P....
6 4MS3 - ABU C4 H9 N O2 C(CC(=O)O)....
7 4MR9 - 2BX C8 H15 N O3 CC1(CO[C@H....
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 4MR7 - 2BV C18 H28 Cl2 N O3 P C[C@@H](c1....
2 4MQF - 2BQ C9 H12 Cl N O4 S c1cc(ccc1[....
3 4MS1 - 381 C10 H22 N O2 P C1CCC(CC1)....
4 4MS4 - 2C0 C10 H12 Cl N O2 c1cc(ccc1[....
5 4MR8 - 2BW C8 H20 N O4 P CCOC(OCC)P....
6 4MS3 - ABU C4 H9 N O2 C(CC(=O)O)....
7 4MR9 - 2BX C8 H15 N O3 CC1(CO[C@H....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: 2C0; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 2C0 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: 2C0; Similar ligands found: 86
No: Ligand Similarity coefficient
1 2BQ 0.9336
2 TYR 0.9191
3 27L 0.9169
4 E79 0.9089
5 XDE 0.9078
6 3CR 0.9060
7 HHH 0.9049
8 GLY LEU 0.9025
9 NQM 0.9025
10 87L 0.9008
11 ALA GLU 0.9008
12 CCB 0.8995
13 36M 0.8988
14 269 0.8968
15 4VY 0.8964
16 ALE 0.8962
17 ALA LEU 0.8954
18 J4K 0.8944
19 F90 0.8943
20 0GY 0.8941
21 S0W 0.8937
22 HPP 0.8934
23 A9O 0.8933
24 YTZ 0.8917
25 QBS 0.8907
26 3MF 0.8902
27 AHC 0.8898
28 PPT 0.8897
29 S2T 0.8897
30 DTY 0.8884
31 GVQ 0.8870
32 4A5 0.8862
33 I2E 0.8843
34 HXY 0.8840
35 CIT 0.8837
36 M74 0.8826
37 DXG 0.8820
38 M72 0.8817
39 2UB 0.8816
40 TYE 0.8812
41 791 0.8810
42 B09 0.8807
43 1FF 0.8803
44 GLR 0.8799
45 61M 0.8797
46 PBA 0.8792
47 1Z8 0.8778
48 LVD 0.8776
49 3VW 0.8744
50 HJ7 0.8733
51 HS6 0.8725
52 K3Y 0.8724
53 FLC 0.8724
54 PHI 0.8717
55 YPN 0.8716
56 HCI 0.8696
57 4BF 0.8686
58 2CG 0.8683
59 PFF 0.8681
60 Z79 0.8674
61 NLG 0.8674
62 OTR 0.8671
63 56D 0.8659
64 GAE 0.8659
65 D1Y 0.8656
66 JW8 0.8651
67 7QD 0.8648
68 BPW 0.8648
69 0A1 0.8646
70 N9J 0.8640
71 EN1 0.8639
72 GTC 0.8625
73 29J 0.8622
74 8WQ 0.8617
75 YOF 0.8614
76 NZ3 0.8612
77 DAH 0.8611
78 MCO 0.8603
79 GCO 0.8600
80 XIZ 0.8599
81 FUD 0.8576
82 NIG 0.8570
83 4CF 0.8565
84 7Y3 0.8556
85 HS7 0.8543
86 49O 0.8529
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4MS4; Ligand: 2C0; 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: 4ms4.bio1) has 19 residues
No: Leader PDB Ligand Sequence Similarity
APoc FAQ
Feedback