Receptor
PDB id Resolution Class Description Source Keywords
5L92 2.1 Å NON-ENZYME: OTHER THE 2.1 A CRYSTAL STRUCTURE OF CYP109E1 FROM BACILLUS MEGATE COMPLEX WITH CORTICOSTERONE BACILLUS MEGATERIUM (STRAIN DSM 319) BACILLUS BACTERIAL PROTEINS BINDING SITES CATALYSIS CORTICOSTERONE CYTOCHROME P-450 ENZYME SYSTEM CYTOCHROME HYDROXYLATION ESCHERICHIA COLI HEME LIGANDS MOLECULAR SOXIDATION-REDUCTION OXYGEN PROTEIN PROTEIN STRUCTURE SESTEROIDS SUBSTRATE SPECIFICITY OXIDOREDUCTASE
Ref.: STRUCTURAL BASIS OF STEROID BINDING AND OXIDATION B CYTOCHROME P450 CYP109E1 FROM BACILLUS MEGATERIUM. FEBS J. V. 283 4128 2016
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
HEM A:501;
B:501;
Part of Protein;
Part of Protein;
none;
none;
submit data
616.487 C34 H32 Fe N4 O4 Cc1c2...
C0R A:502;
Valid;
none;
Kd = 91 uM
346.461 C21 H30 O4 C[C@]...
MLA A:503;
Valid;
none;
submit data
104.061 C3 H4 O4 C(C(=...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5L92 2.1 Å NON-ENZYME: OTHER THE 2.1 A CRYSTAL STRUCTURE OF CYP109E1 FROM BACILLUS MEGATE COMPLEX WITH CORTICOSTERONE BACILLUS MEGATERIUM (STRAIN DSM 319) BACILLUS BACTERIAL PROTEINS BINDING SITES CATALYSIS CORTICOSTERONE CYTOCHROME P-450 ENZYME SYSTEM CYTOCHROME HYDROXYLATION ESCHERICHIA COLI HEME LIGANDS MOLECULAR SOXIDATION-REDUCTION OXYGEN PROTEIN PROTEIN STRUCTURE SESTEROIDS SUBSTRATE SPECIFICITY OXIDOREDUCTASE
Ref.: STRUCTURAL BASIS OF STEROID BINDING AND OXIDATION B CYTOCHROME P450 CYP109E1 FROM BACILLUS MEGATERIUM. FEBS J. V. 283 4128 2016
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1443 families.
1 5L92 Kd = 91 uM C0R C21 H30 O4 C[C@]12CCC....
2 5L91 Kd = 91 uM C0R C21 H30 O4 C[C@]12CCC....
3 5L94 Kd = 105 uM TES C19 H28 O2 C[C@]12CC[....
70% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1205 families.
1 5L92 Kd = 91 uM C0R C21 H30 O4 C[C@]12CCC....
2 5L91 Kd = 91 uM C0R C21 H30 O4 C[C@]12CCC....
3 5L94 Kd = 105 uM TES C19 H28 O2 C[C@]12CC[....
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
Ligand no: 1; Ligand: C0R; Similar ligands found: 5
No: Ligand ECFP6 Tc MDL keys Tc
1 C0R 1 1
2 AS4 0.647059 0.97619
3 1CA 0.552941 0.952381
4 HCY 0.551724 0.933333
5 STR 0.411111 0.738095
Ligand no: 2; Ligand: MLA; Similar ligands found: 7
No: Ligand ECFP6 Tc MDL keys Tc
1 MLA 1 1
2 AAE 0.6 0.631579
3 3OH 0.533333 0.619048
4 SIN 0.5 0.722222
5 98J 0.428571 0.608696
6 GUA 0.411765 0.65
7 0L1 0.411765 0.619048
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5L92; Ligand: MLA; 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: 5l92.bio1) has 25 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 5L92; Ligand: C0R; 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: 5l92.bio1) has 30 residues
No: Leader PDB Ligand Sequence Similarity
1 3A51 VDY 50
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