MolNFT v1 · #57559 · protein
Crystal structure of CYP105P1 in complex with filipin I
3ABA · Cytochrome P450: “Crystal structure of CYP105P1 in complex with filipin I”. X-ray diffraction, 3 ligands (HEM, FLI, SO4), 5 pockets (best druggability 0.86). MolNFT v1 #57559 on GenesisL1: 3D structure, binding sites and pockets in…
- PDB
- 3ABA
- Type
- protein
- Length
- 397 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Cytochrome P450
- EC
- 1.14.13.-
- UniProt
- Q93H81
- Ligands
- HEM, FLI, SO4
- Pockets
- 5 · best druggability 0.86
Structure
x-ray diffraction · 1 distinct chain · 49% helix, 10% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Cytochrome P450 (EC 1.14.13.-) | protein | 397 | 49% helix, 10% strand | Q93H81 |
Ligands and binding sites
- HEM · Protoporphyrin IX containing Fe · ligand · chains A
- FLI · (3R,4S,6S,8S,10R,12R,14R,16S,17E,19E,21E,23E,25E,28R)-3-hexyl-4,6,8,10,12,14,16-heptahydroxy-17,28-dimethyloxacyclooctacosa-17,19,21,23,25-pentaen-2-one · ligand · chains A
- SO4 · Sulfate ion · ion · 3 copies · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
5 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1051 | 0.86 | 0.87 | 81 | HEM, FLI |
| 2 | 96 | 0.56 | 0.85 | 21 | empty |
| 3 | 74 | 0.48 | 0.83 | 22 | empty |
| 4 | 60 | 0.43 | 0.82 | 19 | empty |
| 5 | 54 | 0.32 | 0.77 | 15 | empty |
Compared structures
- 3ABA · Crystal structure of CYP105P1 in complex with filipin I · 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 Q93H81
- Elsewhere: RCSB PDB 3ABA · PDBe 3ABA · UniProt Q93H81
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