Receptor
PDB id Resolution Class Description Source Keywords
6EPA 1.82 Å NON-ENZYME: OTHER STRUCTURE OF DNCS-1 BOUND TO THE NCS-1/RIC8A PROTEIN/PROTEIN INTERACTION REGULATOR IGS-1.76 DROSOPHILA MELANOGASTER CALCIUM SENSOR SYNAPSE REGULATION SIGNALING PROTEIN
Ref.: DECIPHERING THE INHIBITION OF THE NEURONAL CALCIUM AND THE GUANINE EXCHANGE FACTOR RIC8A WITH A SMALL PHENOTHIAZINE MOLECULE FOR THE RATIONAL GENERATION THERAPEUTIC SYNAPSE FUNCTION REGULATORS. J. MED. CHEM. V. 61 5910 2018
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
BNQ A:204;
 Valid;
 none;
 submit data
358.456 C22 H18 N2 O S c1ccc...
CA A:202;
A:201;
A:203;
 Part of Protein;
Part of Protein;
Part of Protein;
 none;
none;
none;
 submit data
40.078 Ca [Ca+2...
NA A:206;
 Part of Protein;
 none;
 submit data
22.99 Na [Na+]
PG0 A:205;
 Invalid;
 none;
 submit data
120.147 C5 H12 O3 COCCO...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5AAN 1.6 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF DROSOPHILA NCS-1 BOUND TO PENOTHIAZINE DROSOPHILA MELANOGASTER CALCIUM SENSOR CALCIUM-BINDING PROTEIN
Ref.: INTERFERENCE OF THE COMPLEX BETWEEN NCS-1 AND RIC8A PHENOTHIAZINES REGULATES SYNAPTIC FUNCTION AND IS A APPROACH FOR FRAGILE X SYNDROME. PROC. NATL. ACAD. SCI. V. 114 E999 2017 U.S.A.
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1610 families.
1 6EPA - BNQ C22 H18 N2 O S c1ccc(cc1)....
2 5AAN Kd = 71 uM XOC C19 H21 N3 O S c1ccc2c(c1....
70% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1331 families.
1 6QI4 Kd = 43 uM FKW C17 H14 N4 O4 c1ccc2c(c1....
2 6EPA - BNQ C22 H18 N2 O S c1ccc(cc1)....
3 5AAN Kd = 71 uM XOC C19 H21 N3 O S c1ccc2c(c1....
50% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1144 families.
1 6QI4 Kd = 43 uM FKW C17 H14 N4 O4 c1ccc2c(c1....
2 6EPA - BNQ C22 H18 N2 O S c1ccc(cc1)....
3 5AAN Kd = 71 uM XOC C19 H21 N3 O S c1ccc2c(c1....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: BNQ; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 BNQ 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: BNQ; 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 : 5AAN; Ligand: XOC; 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: 5aan.bio1) has 14 residues
No: Leader PDB Ligand Sequence Similarity
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