Receptor
PDB id Resolution Class Description Source Keywords
6HAH 1.45 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF PAF - P-SULFONATOCALIX[6]ARENE COMPLEX PENICILLIUM RUBENS WISCONSIN 54-1255 PENICILLIUM CHRYSOGENUM ANTIFUNGAL PROTEIN CALIXARENE MOLGLUES NUCLEATING AGENT
Ref.: CALIXARENE-MEDIATED ASSEMBLY OF A SMALL ANTIFUNGAL IUCRJ V. 6 238 2019
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
NA A:104;
 Part of Protein;
 none;
 submit data
22.99 Na [Na+]
FWN A:102;
 Invalid;
 none;
 submit data
178.226 C8 H18 O4 CCOCC...
FWQ A:101;
 Valid;
 none;
 Kd = 15.4 uM
1111.06 C42 H30 O24 S6 c1c(c...
GOL A:103;
 Invalid;
 none;
 submit data
92.094 C3 H8 O3 C(C(C...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
6HAJ 1.5 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF PAF - P-SULFONATOCALIX[8]ARENE COMPLEX PENICILLIUM RUBENS WISCONSIN 54-1255 PENICILLIUM CHRYSOGENUM ANTIFUNGAL PROTEIN CALIXARENE MOLGLUES NUCLEATING AGENT
Ref.: CALIXARENE-MEDIATED ASSEMBLY OF A SMALL ANTIFUNGAL IUCRJ V. 6 238 2019
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1610 families.
1 6HAH Kd = 15.4 uM FWQ C42 H30 O24 S6 c1c(cc2c(c....
2 6HA4 Kd = 107 uM T3Y C28 H24 O16 S4 c1c(cc2c(c....
3 6HAJ Kd = 10.6 uM EVB C56 H48 O32 S8 c1c(cc2c(c....
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 6HAH Kd = 15.4 uM FWQ C42 H30 O24 S6 c1c(cc2c(c....
2 6HA4 Kd = 107 uM T3Y C28 H24 O16 S4 c1c(cc2c(c....
3 6HAJ Kd = 10.6 uM EVB C56 H48 O32 S8 c1c(cc2c(c....
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 6HAH Kd = 15.4 uM FWQ C42 H30 O24 S6 c1c(cc2c(c....
2 6HA4 Kd = 107 uM T3Y C28 H24 O16 S4 c1c(cc2c(c....
3 6HAJ Kd = 10.6 uM EVB C56 H48 O32 S8 c1c(cc2c(c....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: FWQ; Similar ligands found: 3
No: Ligand ECFP6 Tc MDL keys Tc
1 FWQ 1 1
2 EVB 0.59375 0.933333
3 T3Y 0.59375 0.933333
Similar Ligands (3D)
Ligand no: 1; Ligand: FWQ; 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 : 6HAJ; Ligand: EVB; 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: 6haj.bio2) has 4 residues
No: Leader PDB Ligand Sequence Similarity
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