MolNFT v1 · #125442 · protein
The 2.2 a crystal structure of CYP109E1 from bacillus megaterium bound with four corticosterone molecules
5L91 · Cytochrome P450: “The 2.2 a crystal structure of CYP109E1 from bacillus megaterium bound with four corticosterone molecules”. X-ray diffraction, 2 ligands (C0R, HEM), 8 pockets (best druggability 0.79). MolNFT v1 #125442 on…
- PDB
- 5L91
- Type
- protein
- Length
- 780 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Cytochrome P450
- EC
- 1.14.14.-
- UniProt
- D5DKI8
- Ligands
- C0R, HEM
- Pockets
- 8 · best druggability 0.79
Structure
x-ray diffraction · 2 distinct chains · 53% helix, 9% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Cytochrome P450 (EC 1.14.14.-) | protein | 391 | 53% helix, 9% strand | D5DKI8 |
| B | Cytochrome P450 (EC 1.14.14.-) | protein | 389 | 53% helix, 10% strand | D5DKI8 |
Ligands and binding sites
- C0R · Corticosterone · ligand · 8 copies · chains A, B
- HEM · Protoporphyrin IX containing Fe · ligand · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
8 pockets found on a 1 Å grid, 4 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 852 | 0.79 | 0.82 | 73 | empty |
| 2 | 751 | 0.76 | 0.80 | 62 | HEM, C0R |
| 3 | 662 | 0.76 | 0.81 | 63 | HEM, C0R |
| 4 | 965 | 0.75 | 0.78 | 89 | empty |
| 5 | 137 | 0.49 | 0.79 | 23 | empty |
Interfaces
1 interface between chains.
- A–B · 902 Ų buried · 7 hydrogen bonds · protein-protein
Compared structures
- 5L91 · The 2.2 A crystal structure of CYP109E1 from Bacillus megaterium bound with four… · the same entry in another collection · chain A against A, TM-score 1.00
Analyse
- Open in the research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides and crosslinks on the 3D structure
- Every structure of UniProt D5DKI8
- Elsewhere: RCSB PDB 5L91 · PDBe 5L91 · UniProt D5DKI8
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