Receptor
PDB id Resolution Class Description Source Keywords
2CD8 1.7 Å EC: 1.-.-.- CRYSTAL STRUCTURE OF YC-17-BOUND CYTOCHROME P450 PIKC (CYP107L1) STREPTOMYCES VENEZUELAE OXIDOREDUCTASE CYTOCHROME P450 PIKC YC-17 MACROLIDE MONOOXYGENASE ANTIBIOTIC BIOSYNTHESIS HEME IRON METAL-BINDING
Ref.: THE STRUCTURAL BASIS FOR SUBSTRATE ANCHORING, ACTIVE SITE SELECTIVITY, AND PRODUCT FORMATION BY P450 PIKC FROM STREPTOMYCES VENEZUELAE. J.BIOL.CHEM. V. 281 26289 2006
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
HEM A:419;
B:419;
 Part of Protein;
Part of Protein;
 none;
none;
 submit data
616.487 C34 H32 Fe N4 O4 Cc1c2...
PXI A:420;
B:420;
 Valid;
Valid;
 none;
none;
 submit data
453.612 C25 H43 N O6 CC[C@...
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 (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: PXI; Similar ligands found: 9
No: Ligand ECFP6 Tc MDL keys Tc
1 PXI 1 1
2 NRB 0.804878 1
3 Z18 0.534091 0.74
4 QLE 0.516484 0.764706
5 MY8 0.49505 0.918367
6 MVI 0.452991 0.857143
7 ZM3 0.445378 0.888889
8 MIV 0.441667 0.90566
9 MYV 0.41129 0.857143
Similar Ligands (3D)
Ligand no: 1; Ligand: PXI; 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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