Receptor
PDB id Resolution Class Description Source Keywords
6UQD 2.02 Å EC: 3.4.22.10 CO-COMPLEX OF S. PYOGENES 10782 STREPTOPAIN BOUND WITH A SUF OPTIMIZED SMALL MOLECULE INHIBITOR STREPTOCOCCUS PYOGENES SPEB STREPTOPAIN INHIBITOR NITRILE HYDROLASE-HYDROLASE ICOMPLEX
Ref.: SULFUR(VI) FLUORIDE EXCHANGE (SUFEX)-ENABLED HIGH-T MEDICINAL CHEMISTRY. J.AM.CHEM.SOC. V. 142 10899 2020
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
QF4 A:501;
B:501;
 Valid;
Valid;
 none;
none;
 ic50 = 29 nM
487.547 C23 H26 F N5 O4 S c1ccc...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
6UQD 2.02 Å EC: 3.4.22.10 CO-COMPLEX OF S. PYOGENES 10782 STREPTOPAIN BOUND WITH A SUF OPTIMIZED SMALL MOLECULE INHIBITOR STREPTOCOCCUS PYOGENES SPEB STREPTOPAIN INHIBITOR NITRILE HYDROLASE-HYDROLASE ICOMPLEX
Ref.: SULFUR(VI) FLUORIDE EXCHANGE (SUFEX)-ENABLED HIGH-T MEDICINAL CHEMISTRY. J.AM.CHEM.SOC. V. 142 10899 2020
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 6UQD ic50 = 29 nM QF4 C23 H26 F N5 O4 S c1ccc(cc1)....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 6UQD ic50 = 29 nM QF4 C23 H26 F N5 O4 S c1ccc(cc1)....
50% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 6UQD ic50 = 29 nM QF4 C23 H26 F N5 O4 S c1ccc(cc1)....
2 4RKX Ki = 8 uM 3S9 C10 H10 N2 O2 c1ccc(cc1)....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: QF4; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 QF4 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: QF4; 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 : 6UQD; Ligand: QF4; 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: 6uqd.bio2) has 16 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 6UQD; Ligand: QF4; 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: 6uqd.bio1) has 16 residues
No: Leader PDB Ligand Sequence Similarity
APoc FAQ
Feedback