Receptor
PDB id Resolution Class Description Source Keywords
4MS1 2.25 Å NON-ENZYME: SIGNAL_HORMONE CRYSTAL STRUCTURE OF THE EXTRACELLULAR DOMAIN OF HUMAN GABA( RECEPTOR BOUND TO THE ANTAGONIST CGP46381 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
NAG NAG MAN BMA C:1;
 Invalid;
 none;
 submit data
n/a n/a
NAG NAG FUC D:1;
 Invalid;
 none;
 submit data
n/a n/a
381 A:501;
 Valid;
 none;
 submit data
219.261 C10 H22 N O2 P C1CCC...
NAG A:502;
 Invalid;
 none;
 submit data
221.208 C8 H15 N O6 CC(=O...
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: 381; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 381 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: 381; Similar ligands found: 18
No: Ligand Similarity coefficient
1 N9M 0.9142
2 HL6 0.9074
3 KLS 0.9065
4 NBB 0.9019
5 0O8 0.8978
6 DI9 0.8962
7 D2G 0.8862
8 ZE7 0.8851
9 GPE 0.8814
10 0XR 0.8783
11 ING 0.8702
12 3S9 0.8701
13 CH5 0.8697
14 RV1 0.8688
15 1Q1 0.8648
16 2J3 0.8645
17 LPA 0.8628
18 7R4 0.8571
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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