MolNFT v1 · #143725 · protein
Zebra fish cyp-450 17A1 mutant abiraterone complex
6B82 · Cytochrome P450, family 17, subfamily a, polypeptide 1: “Zebra fish cyp-450 17A1 mutant abiraterone complex”. X-ray diffraction, 3 ligands (HEM, AER, CL), 9 pockets (best druggability 0.88). MolNFT v1 #143725 on GenesisL1: 3D…
- PDB
- 6B82
- Type
- protein
- Length
- 935 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Cytochrome P450, family 17, subfamily a, polypeptide 1
- UniProt
- A2ATX9
- Ligands
- HEM, AER, CL
- Pockets
- 9 · best druggability 0.88
Structure
x-ray diffraction · 2 distinct chains · 49% helix, 9% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Cytochrome P450, family 17, subfamily a, polypeptide 1 | protein | 465 | 48% helix, 9% strand | A2ATX9 |
| B | Cytochrome P450, family 17, subfamily a, polypeptide 1 | protein | 470 | 51% helix, 9% strand | A2ATX9 |
Ligands and binding sites
- HEM · Protoporphyrin IX containing Fe · ligand · 2 copies · chains A, B
- AER · Abiraterone · ligand · 2 copies · chains A, B
- CL · Chloride ion · ion · chains B
- ACT · Acetate ion · additive · 4 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
9 pockets found on a 1 Å grid, 7 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1073 | 0.88 | 0.89 | 103 | HEM, AER, ACT |
| 2 | 1027 | 0.88 | 0.89 | 103 | HEM, AER, ACT |
| 3 | 510 | 0.79 | 0.86 | 58 | empty |
| 4 | 91 | 0.73 | 0.96 | 26 | empty |
| 5 | 316 | 0.73 | 0.85 | 56 | CL |
Interfaces
1 interface between chains.
- A–B · 2088 Ų buried · 23 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 2 disulfide (disulfide).
Compared structures
- 6B82 · Zebra Fish CYP-450 17A1 Mutant Abiraterone Complex · 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 A2ATX9
- Elsewhere: RCSB PDB 6B82 · PDBe 6B82 · UniProt A2ATX9
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