Receptor
PDB id Resolution Class Description Source Keywords
6QI4 1.78 Å NON-ENZYME: OTHER NCS-1 BOUND TO A LIGAND HOMO SAPIENS CALCIUM SENSOR SYNAPSE REGULATION METAL BINDING PROTEIN
Ref.: INSIGHTS INTO REAL-TIME CHEMICAL PROCESSES IN A CAL SENSOR PROTEIN-DIRECTED DYNAMIC LIBRARY. NAT COMMUN V. 10 2798 2019
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CA C:203;
B:203;
B:201;
C:202;
C:204;
B:202;
 Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
 none;
none;
none;
none;
none;
none;
 submit data
40.078 Ca [Ca+2...
1PE C:206;
B:210;
B:208;
B:211;
B:209;
 Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
none;
 submit data
238.278 C10 H22 O6 C(COC...
NA B:205;
C:205;
 Part of Protein;
Part of Protein;
 none;
none;
 submit data
22.99 Na [Na+]
P6G B:204;
C:201;
 Invalid;
Invalid;
 none;
none;
 submit data
282.331 C12 H26 O7 C(COC...
ACT B:207;
 Invalid;
 none;
 submit data
59.044 C2 H3 O2 CC(=O...
FKW B:212;
 Valid;
 none;
 Kd = 43 uM
338.317 C17 H14 N4 O4 c1ccc...
DMS B:206;
 Invalid;
 none;
 submit data
78.133 C2 H6 O S CS(=O...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
6QI4 1.78 Å NON-ENZYME: OTHER NCS-1 BOUND TO A LIGAND HOMO SAPIENS CALCIUM SENSOR SYNAPSE REGULATION METAL BINDING PROTEIN
Ref.: INSIGHTS INTO REAL-TIME CHEMICAL PROCESSES IN A CAL SENSOR PROTEIN-DIRECTED DYNAMIC LIBRARY. NAT COMMUN V. 10 2798 2019
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1610 families.
1 6QI4 Kd = 43 uM FKW C17 H14 N4 O4 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: FKW; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 FKW 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: FKW; Similar ligands found: 2
No: Ligand Similarity coefficient
1 D6X 0.8662
2 BAK 0.8511
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 6QI4; Ligand: FKW; 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: 6qi4.bio1) has 11 residues
No: Leader PDB Ligand Sequence Similarity
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