Receptor
PDB id Resolution Class Description Source Keywords
4MQF 2.22 Å NON-ENZYME: SIGNAL_HORMONE CRYSTAL STRUCTURE OF THE EXTRACELLULAR DOMAIN OF HUMAN GABA( RECEPTOR BOUND TO THE ANTAGONIST 2-HYDROXYSACLOFEN HOMO SAPIENS HETERODIMERIC PROTEIN COMPLEX VENUS FLYTRAP MODULE NEUROTRRECEPTOR SIGNALING PROTEIN-ANTAGONIST 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
2BQ A:501;
 Valid;
 none;
 submit data
265.714 C9 H12 Cl N O4 S c1cc(...
NAG A:508;
 Invalid;
 none;
 submit data
221.208 C8 H15 N O6 CC(=O...
NAG NAG FUC MAN D:1;
 Invalid;
 none;
 submit data
n/a n/a
NAG NAG FUC MAN MAN MAN C:1;
 Invalid;
 none;
 submit data
n/a n/a
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: 2BQ; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 2BQ 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: 2BQ; Similar ligands found: 27
No: Ligand Similarity coefficient
1 2C0 0.9336
2 27L 0.9290
3 GVQ 0.8953
4 87L 0.8855
5 TBL 0.8849
6 8PL 0.8827
7 ALA LEU 0.8809
8 8PO 0.8781
9 787 0.8774
10 JJQ 0.8772
11 0UT 0.8768
12 KDO 0.8765
13 7Y3 0.8759
14 YTZ 0.8757
15 NZ2 0.8750
16 GTC 0.8744
17 1FF 0.8717
18 CCB 0.8702
19 NZ3 0.8657
20 ALA DGL 0.8646
21 DY8 0.8642
22 HS6 0.8614
23 OIA 0.8606
24 HSA 0.8597
25 S2T 0.8572
26 HCA 0.8568
27 29J 0.8545
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
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