MolNFT v1 · #73887 · protein
Crystal structure of cytochrome P450 CYP101C1
3OFT: “Crystal structure of cytochrome P450 CYP101C1”. X-ray diffraction, 2 ligands (HEM, HX2), 8 pockets (best druggability 0.84). MolNFT v1 #73887 on GenesisL1: 3D structure, binding sites and pockets in GL1X.
- PDB
- 3OFT
- Type
- protein
- Length
- 1,179 residues
- Chains
- 3
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Cytochrome P450
- UniProt
- Q2G637
- Ligands
- HEM, HX2
- Pockets
- 8 · best druggability 0.84
Structure
x-ray diffraction · 3 distinct chains · 52% helix, 13% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Cytochrome P450 | protein | 396 | 52% helix, 13% strand | Q2G637 |
| B | Cytochrome P450 | protein | 393 | 52% helix, 13% strand | Q2G637 |
| C | Cytochrome P450 | protein | 390 | 52% helix, 13% strand | Q2G637 |
Ligands and binding sites
- HEM · Protoporphyrin IX containing Fe · ligand · 3 copies · chains A, B, C
- HX2 · (2R,5R)-hexane-2,5-diol · ligand · 3 copies · chains A, B, C
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
8 pockets found on a 1 Å grid, 5 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 719 | 0.84 | 0.87 | 82 | HEM, HX2 |
| 2 | 833 | 0.83 | 0.85 | 84 | HEM, HX2 |
| 3 | 899 | 0.82 | 0.84 | 98 | empty |
| 4 | 1186 | 0.82 | 0.83 | 117 | HEM, HX2 |
| 5 | 194 | 0.59 | 0.81 | 24 | empty |
Interfaces
3 interfaces between chains.
- B–C · 564 Ų buried · 5 hydrogen bonds · protein-protein
- A–C · 277 Ų buried · 3 hydrogen bonds · protein-protein
- A–B · 172 Ų buried · 2 hydrogen bonds · protein-protein
Compared structures
- 3OFT · Crystal Structure of Cytochrome P450 CYP101C1 · 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 Q2G637
- Elsewhere: RCSB PDB 3OFT · PDBe 3OFT · UniProt Q2G637
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