Receptor
PDB id Resolution Class Description Source Keywords
3ABA 1.8 Å EC: 1.14.13.- CRYSTAL STRUCTURE OF CYP105P1 IN COMPLEX WITH FILIPIN I STREPTOMYCES AVERMITILIS P450 OXIDOREDUCTASE HEME MONOOXYGENASE MACROLIDE FILIPIMETAL-BINDING OXIDOREDUCTASE-ANTIBIOTIC COMPLEX
Ref.: REGIO- AND STEREOSPECIFICITY OF FILIPIN HYDROXYLATI REVEALED BY CRYSTAL STRUCTURES OF CYTOCHROME P450 1 105D6 FROM STREPTOMYCES AVERMITILIS J.BIOL.CHEM. V. 285 16844 2010
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
FLI A:404;
Valid;
none;
submit data
622.83 C35 H58 O9 CCCCC...
HEM A:1408;
Part of Protein;
none;
submit data
616.487 C34 H32 Fe N4 O4 Cc1c2...
SO4 A:405;
A:406;
A:407;
Invalid;
Invalid;
Invalid;
none;
none;
none;
submit data
96.063 O4 S [O-]S...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3ABA 1.8 Å EC: 1.14.13.- CRYSTAL STRUCTURE OF CYP105P1 IN COMPLEX WITH FILIPIN I STREPTOMYCES AVERMITILIS P450 OXIDOREDUCTASE HEME MONOOXYGENASE MACROLIDE FILIPIMETAL-BINDING OXIDOREDUCTASE-ANTIBIOTIC COMPLEX
Ref.: REGIO- AND STEREOSPECIFICITY OF FILIPIN HYDROXYLATI REVEALED BY CRYSTAL STRUCTURES OF CYTOCHROME P450 1 105D6 FROM STREPTOMYCES AVERMITILIS J.BIOL.CHEM. V. 285 16844 2010
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 12 families.
1 3ABA - FLI C35 H58 O9 CCCCCC[C@@....
2 5IT1 - 2OH C15 H16 O2 CC(C)(c1cc....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 8 families.
1 3ABA - FLI C35 H58 O9 CCCCCC[C@@....
2 5IT1 - 2OH C15 H16 O2 CC(C)(c1cc....
50% Homology Family (9)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 5L1T Kd = 115 uM 7PF C15 H18 O5 CC1(C[C@H]....
2 5L1W Kd = 31 uM 7PF C15 H18 O5 CC1(C[C@H]....
3 3ABA - FLI C35 H58 O9 CCCCCC[C@@....
4 2C6H - PXI C25 H43 N O6 CC[C@@H]1[....
5 2CD8 - PXI C25 H43 N O6 CC[C@@H]1[....
6 1EUP - ASD C19 H26 O2 C[C@]12CCC....
7 1EGY - 9AP C14 H11 N c1ccc2c(c1....
8 1JIP - KTN C26 H28 Cl2 N4 O4 CC(=O)N1CC....
9 5L92 Kd = 91 uM C0R C21 H30 O4 C[C@]12CCC....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: FLI; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 FLI 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: FLI; 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 : 3ABA; Ligand: FLI; 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: 3aba.bio1) has 32 residues
No: Leader PDB Ligand Sequence Similarity
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