Receptor
PDB id Resolution Class Description Source Keywords
5L1T 2.08 Å EC: 1.14.19.8 X-RAY STRUCTURE OF M77S MUTANT OF CYTOCHROME P450 PNTM WITH PENTALENOLACTONE F STREPTOMYCES ARENAE PNTM CYTOCHROME P450 PENTALENOLACTONE F MUTANT M77S OXIDOREDUCTASE
Ref.: THE CYTOCHROME P450-CATALYZED OXIDATIVE REARRANGEME FINAL STEP OF PENTALENOLACTONE BIOSYNTHESIS: SUBSTR STRUCTURE DETERMINES MECHANISM. J.AM.CHEM.SOC. V. 138 12678 2016
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
7PF A:401;
 Valid;
 none;
 Kd = 115 uM
278.3 C15 H18 O5 CC1(C...
HEM A:402;
 Part of Protein;
 none;
 submit data
616.487 C34 H32 Fe N4 O4 Cc1c2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5L1O 2.03 Å EC: 1.14.19.8 X-RAY STRUCTURE OF CYTOCHROME P450 PNTM WITH PENTALENOLACTON STREPTOMYCES ARENAE PNTM CYTOCHROME P450 PENTALENOLACTONE F OXIDOREDUCTASE
Ref.: THE CYTOCHROME P450-CATALYZED OXIDATIVE REARRANGEME FINAL STEP OF PENTALENOLACTONE BIOSYNTHESIS: SUBSTR STRUCTURE DETERMINES MECHANISM. J.AM.CHEM.SOC. V. 138 12678 2016
Members (8)
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 5L1O Kd = 7.2 uM 7PF C15 H18 O5 CC1(C[C@H]....
4 5L1U Kd = 340 uM 7PF C15 H18 O5 CC1(C[C@H]....
5 5L1S Kd = 160 uM 7PF C15 H18 O5 CC1(C[C@H]....
6 5L1V Kd = 43 uM 7PF C15 H18 O5 CC1(C[C@H]....
7 5L1Q Kd = 170 uM 7DF C15 H20 O5 CC1(C[C@H]....
8 5L1P - 7PT C15 H16 O5 C[C@H]1[C@....
70% Homology Family (8)
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 5L1O Kd = 7.2 uM 7PF C15 H18 O5 CC1(C[C@H]....
4 5L1U Kd = 340 uM 7PF C15 H18 O5 CC1(C[C@H]....
5 5L1S Kd = 160 uM 7PF C15 H18 O5 CC1(C[C@H]....
6 5L1V Kd = 43 uM 7PF C15 H18 O5 CC1(C[C@H]....
7 5L1Q Kd = 170 uM 7DF C15 H20 O5 CC1(C[C@H]....
8 5L1P - 7PT C15 H16 O5 C[C@H]1[C@....
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: 7PF; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 7PF 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: 7PF; Similar ligands found: 3
No: Ligand Similarity coefficient
1 7DF 0.9828
2 7PT 0.9612
3 PRE 0.8576
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5L1O; Ligand: 7PF; 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: 5l1o.bio1) has 12 residues
No: Leader PDB Ligand Sequence Similarity
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