Receptor
PDB id Resolution Class Description Source Keywords
6E7R 2.1 Å NON-ENZYME: SIGNAL_HORMONE HETERODIMER OF THE GLUN1B-GLUN2B NMDA RECEPTOR AMINO-TERMINA BOUND TO ALLOSTERIC INHIBITOR 93-4 XENOPUS LAEVIS NMDA RECEPTOR ION CHANNEL ALLOSTERIC MODULATION EXTRACELLDOMAIN TRANSPORT PROTEIN
Ref.: STRUCTURAL ELEMENTS OF A PH-SENSITIVE INHIBITOR BIN IN NMDA RECEPTORS NAT COMMUN V. 10 321 2019
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CL D:405;
A:510;
B:506;
B:507;
D:406;
B:505;
C:506;
C:505;
D:403;
B:504;
A:509;
D:404;
 Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
 submit data
35.453 Cl [Cl-]
NAG A:507;
D:401;
B:501;
B:502;
C:501;
A:501;
 Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
none;
none;
 submit data
221.208 C8 H15 N O6 CC(=O...
NAG NAG BMA MAN MAN E:1;
 Invalid;
 none;
 submit data
n/a n/a
NAG NAG F:1;
 Invalid;
 none;
 submit data
408.404 n/a O=C(N...
HYS D:402;
B:503;
 Valid;
Valid;
 none;
none;
 submit data
433.349 C18 H22 Cl2 N2 O4 S CS(=O...
NA C:504;
A:508;
 Part of Protein;
Part of Protein;
 none;
none;
 submit data
22.99 Na [Na+]
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
6E7R 2.1 Å NON-ENZYME: SIGNAL_HORMONE HETERODIMER OF THE GLUN1B-GLUN2B NMDA RECEPTOR AMINO-TERMINA BOUND TO ALLOSTERIC INHIBITOR 93-4 XENOPUS LAEVIS NMDA RECEPTOR ION CHANNEL ALLOSTERIC MODULATION EXTRACELLDOMAIN TRANSPORT PROTEIN
Ref.: STRUCTURAL ELEMENTS OF A PH-SENSITIVE INHIBITOR BIN IN NMDA RECEPTORS NAT COMMUN V. 10 321 2019
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 289 families.
1 6E7R - HYS C18 H22 Cl2 N2 O4 S CS(=O)(=O)....
2 6E7T - HYY C21 H28 Cl2 N2 O4 S CCCN(CCc1c....
3 6E7U - HX7 C22 H30 Cl2 N2 O4 S CCCCN(CCc1....
70% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 214 families.
1 6E7R - HYS C18 H22 Cl2 N2 O4 S CS(=O)(=O)....
2 6E7T - HYY C21 H28 Cl2 N2 O4 S CCCN(CCc1c....
3 6E7U - HX7 C22 H30 Cl2 N2 O4 S CCCCN(CCc1....
50% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 181 families.
1 6E7R - HYS C18 H22 Cl2 N2 O4 S CS(=O)(=O)....
2 6E7T - HYY C21 H28 Cl2 N2 O4 S CCCN(CCc1c....
3 6E7U - HX7 C22 H30 Cl2 N2 O4 S CCCCN(CCc1....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: HYS; Similar ligands found: 3
No: Ligand ECFP6 Tc MDL keys Tc
1 HYS 1 1
2 HYY 0.578313 0.873418
3 HX7 0.551724 0.873418
Similar Ligands (3D)
Ligand no: 1; Ligand: HYS; Similar ligands found: 0
No: Ligand Similarity coefficient
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 6E7R; Ligand: HYS; 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: 6e7r.bio1) has 25 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 6E7R; Ligand: HYS; 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: 6e7r.bio2) has 25 residues
No: Leader PDB Ligand Sequence Similarity
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