Receptor
PDB id Resolution Class Description Source Keywords
3RIX 1.7 Å EC: 1.13.12.7 1.7A RESOLUTION STRUCTURE OF A FIREFLY LUCIFERASE-ASPULVINON INHIBITOR COMPLEX PHOTINUS PYRALIS OXIDOREDUCTASE MONOOXYGENASE PHOTOPROTEIN LUMINESCENCE ASPULVINONE NATURAL PRODUCT EXTRACTS OXIDOREDUCTASE-OXIDOINHIBITOR COMPLEX
Ref.: TITRATION-BASED SCREENING FOR EVALUATION OF NATURAL EXTRACTS: IDENTIFICATION OF AN ASPULVINONE FAMILY O LUCIFERASE INHIBITORS. CHEM.BIOL. V. 18 1442 2011
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
923 A:552;
Valid;
none;
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464.507 C27 H28 O7 CC(C)...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3IES 2 Å EC: 1.13.12.7 FIREFLY LUCIFERASE INHIBITOR COMPLEX PHOTINUS PYRALIS OXIDOREDUCTASE MONOOXYGENASE PHOTOPROTEIN LUMINESCENCE ABINDING MAGNESIUM METAL-BINDING NUCLEOTIDE-BINDING PERO
Ref.: MOLECULAR BASIS FOR THE HIGH-AFFINITY BINDING AND STABILIZATION OF FIREFLY LUCIFERASE BY PTC124. PROC.NATL.ACAD.SCI.USA V. 107 4878 2010
Members (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 4G37 - SLU C21 H18 N8 O8 S3 c1cc2c(cc1....
2 3RIX - 923 C27 H28 O7 CC(C)([C@H....
3 5KYT - SLU C21 H18 N8 O8 S3 c1cc2c(cc1....
4 4E5D - 0NJ C14 H10 F N O S COc1ccc2c(....
5 3IES Kd ~ 120 pM M24 C25 H21 F N7 O9 P c1ccc(c(c1....
70% Homology Family (11)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 4G37 - SLU C21 H18 N8 O8 S3 c1cc2c(cc1....
2 3RIX - 923 C27 H28 O7 CC(C)([C@H....
3 5KYT - SLU C21 H18 N8 O8 S3 c1cc2c(cc1....
4 4E5D - 0NJ C14 H10 F N O S COc1ccc2c(....
5 3IES Kd ~ 120 pM M24 C25 H21 F N7 O9 P c1ccc(c(c1....
6 6K4C - SLU C21 H18 N8 O8 S3 c1cc2c(cc1....
7 6K4D - ESJ C11 H8 N2 O3 S2 c1cc2c(cc1....
8 2D1R - OLU C10 H6 N2 O2 S2 c1cc2c(cc1....
9 2D1Q - AMP C10 H14 N5 O7 P c1nc(c2c(n....
10 2D1T - SLU C21 H18 N8 O8 S3 c1cc2c(cc1....
11 2D1S - SLU C21 H18 N8 O8 S3 c1cc2c(cc1....
50% Homology Family (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 4G37 - SLU C21 H18 N8 O8 S3 c1cc2c(cc1....
2 3RIX - 923 C27 H28 O7 CC(C)([C@H....
3 5KYT - SLU C21 H18 N8 O8 S3 c1cc2c(cc1....
4 4E5D - 0NJ C14 H10 F N O S COc1ccc2c(....
5 2D1R - OLU C10 H6 N2 O2 S2 c1cc2c(cc1....
6 2D1Q - AMP C10 H14 N5 O7 P c1nc(c2c(n....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: 923; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 923 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: 923; 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 : 3IES; Ligand: M24; Similar sites found with APoc: 2
This union binding pocket(no: 1) in the query (biounit: 3ies.bio1) has 40 residues
No: Leader PDB Ligand Sequence Similarity
1 1RY2 AMP 32.3049
2 6IJB AMP 42.8571
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