Receptor
PDB id Resolution Class Description Source Keywords
5AAN 1.6 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF FRQ BOUND TO A LIGAND 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.
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CA A:1186;
A:1188;
A:1187;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
submit data
40.078 Ca [Ca+2...
XOC A:1189;
Valid;
none;
Kd = 71 uM
339.455 C19 H21 N3 O S c1ccc...
PG0 A:1190;
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 FRQ BOUND TO A LIGAND 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 (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1256 families.
1 5AAN Kd = 71 uM XOC C19 H21 N3 O S c1ccc2c(c1....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1068 families.
1 5AAN Kd = 71 uM XOC C19 H21 N3 O S c1ccc2c(c1....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 922 families.
1 5AAN Kd = 71 uM XOC C19 H21 N3 O S c1ccc2c(c1....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: XOC; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 XOC 1 1
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5AAN; Ligand: XOC; Similar sites found: 12
This union binding pocket(no: 1) in the query (biounit: 5aan.bio1) has 13 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3STK PLM 0.04915 0.40306 3.78788
2 3V78 ET 0.002025 0.45006 4.81283
3 2ZCQ B65 0.04437 0.41388 5.34759
4 2FTB OLA 0.01611 0.43116 6.4
5 1J78 VDY 0.004223 0.42831 6.95187
6 1KPH 10A 0.02383 0.40408 8.02139
7 1KJM ALA GLN PHE SER ALA SER ALA SER ARG 0.04619 0.40135 9.09091
8 3FAL LO2 0.03961 0.40606 10.1604
9 3P3G UKW 0.01974 0.41997 10.6952
10 3P3G 3P3 0.01974 0.41997 10.6952
11 3EKK GS2 0.02933 0.41668 11.7647
12 2HPS CTZ 0.01415 0.41356 17.2043
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