Receptor
PDB id Resolution Class Description Source Keywords
2WHW 2.2 Å EC: 1.-.-.- SELECTIVE OXIDATION OF CARBOLIDE C-H BONDS BY ENGINEERED MACROLIDE P450 MONOOXYGENASE STREPTOMYCES VENEZUELAE ANTIBIOTIC BIOSYNTHESIS CYP107L1 CYTOCHROME P450 HEME IRON MACROLIDE MONOOXYGENASE METAL-BINDING MONOOXYGENASE OXIDOREDUCTASE OXIDOREDUCTASE ANTIBIOTIC BIOSYNTHESIS PIKC
Ref.: SELECTIVE OXIDATION OF CARBOLIDE C-H BONDS BY AN ENGINEERED MACROLIDE P450 MONO-OXYGENASE. PROC.NATL.ACAD.SCI.USA V. 106 18463 2009
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
1D4 A:1410;
B:1410;
 Valid;
Valid;
 none;
none;
 Kd = 218 uM
355.555 C21 H41 N O3 C[C@@...
HEM A:1407;
B:1407;
 Part of Protein;
Part of Protein;
 none;
none;
 submit data
616.487 C34 H32 Fe N4 O4 Cc1c2...
SO4 B:1408;
B:1409;
 Invalid;
Invalid;
 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
4B7S 1.84 Å EC: 1.-.-.- PIKC D50N MUTANT BOUND TO THE 10-DML ANALOG WITH THE 3-(N,N- DIMETHYLAMINO)PROPANOATE ANCHORING GROUP STREPTOMYCES VENEZUELAE OXIDOREDUCTASE MONOOXYGENASE PIKROMYCIN BIOSYNTHESIS INHI
Ref.: DIRECTING GROUP-CONTROLLED REGIOSELECTIVITY IN AN E C-H BOND OXYGENATION. J.AM.CHEM.SOC. V. 136 4901 2014
Members (8)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 383 families.
1 2WHW Kd = 218 uM 1D4 C21 H41 N O3 C[C@@H]1C[....
2 2C7X - NRB C28 H47 N O7 CC[C@@H]1[....
3 2C6H - PXI C25 H43 N O6 CC[C@@H]1[....
4 2CD8 - PXI C25 H43 N O6 CC[C@@H]1[....
5 2WI9 Kd = 309 uM 1D2 C20 H39 N O3 C[C@@H]1C[....
6 2VZM Kd = 171.9 uM NRB C28 H47 N O7 CC[C@@H]1[....
7 4B7S Kd = 81 uM QLE C22 H37 N O5 CC[C@@H]1[....
8 3ZK5 Kd = 118 uM Z18 C21 H35 N O5 CC[C@@H]1[....
70% Homology Family (8)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 337 families.
1 2WHW Kd = 218 uM 1D4 C21 H41 N O3 C[C@@H]1C[....
2 2C7X - NRB C28 H47 N O7 CC[C@@H]1[....
3 2C6H - PXI C25 H43 N O6 CC[C@@H]1[....
4 2CD8 - PXI C25 H43 N O6 CC[C@@H]1[....
5 2WI9 Kd = 309 uM 1D2 C20 H39 N O3 C[C@@H]1C[....
6 2VZM Kd = 171.9 uM NRB C28 H47 N O7 CC[C@@H]1[....
7 4B7S Kd = 81 uM QLE C22 H37 N O5 CC[C@@H]1[....
8 3ZK5 Kd = 118 uM Z18 C21 H35 N O5 CC[C@@H]1[....
50% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 225 families.
1 2WHW Kd = 218 uM 1D4 C21 H41 N O3 C[C@@H]1C[....
2 2C7X - NRB C28 H47 N O7 CC[C@@H]1[....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: 1D4; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 1D4 1 1
2 1D2 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: 1D4; 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 : 4B7S; Ligand: QLE; 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: 4b7s.bio2) has 24 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 4B7S; Ligand: QLE; 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: 4b7s.bio1) has 29 residues
No: Leader PDB Ligand Sequence Similarity
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