MolNFT v1 · #165223 · protein
Crystal structure of CYP154C5 from nocardia farcinica in complex with 5ALPHA-androstan-3-one
6TO2 · Cytochrome P450 monooxygenase: “Crystal structure of CYP154C5 from nocardia farcinica in complex with 5ALPHA-androstan-3-one”. X-ray diffraction, 3 ligands (HEM, NQ8, CL), 8 pockets (best druggability 0.86). MolNFT v1 #165223 on…
- PDB
- 6TO2
- Type
- protein
- Length
- 808 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Cytochrome P450 monooxygenase
- UniProt
- Q5YNS8
- Ligands
- HEM, NQ8, CL
- Pockets
- 8 · best druggability 0.86
Structure
x-ray diffraction · 2 distinct chains · 52% helix, 10% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Cytochrome P450 monooxygenase | protein | 406 | 52% helix, 10% strand | Q5YNS8 |
| B | Cytochrome P450 monooxygenase | protein | 402 | 53% helix, 10% strand | Q5YNS8 |
Ligands and binding sites
- HEM · Protoporphyrin IX containing Fe · ligand · 2 copies · chains A, B
- NQ8 · (5~{S},8~{S},9~{S},10~{S},13~{S},14~{S})-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one · ligand · 2 copies · chains A, B
- CL · Chloride ion · ion · 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, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 593 | 0.86 | 0.91 | 62 | HEM, NQ8 |
| 2 | 575 | 0.86 | 0.91 | 60 | HEM, NQ8 |
| 3 | 280 | 0.53 | 0.75 | 27 | empty |
| 4 | 52 | 0.45 | 0.84 | 18 | empty |
| 5 | 115 | 0.38 | 0.75 | 25 | empty |
Interfaces
1 interface between chains.
- A–B · 237 Ų buried · 0 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 1 disulfide (disulfide).
Compared structures
- 6TO2 · Crystal structure of CYP154C5 from Nocardia farcinica in complex with… · 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 Q5YNS8
- Elsewhere: RCSB PDB 6TO2 · PDBe 6TO2 · UniProt Q5YNS8
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