MolNFT v1 · #105338 · protein
Zebra fish cytochrome P450 17A1 with abiraterone
4R1Z · CYP17A1 protein: “Zebra fish cytochrome P450 17A1 with abiraterone”. X-ray diffraction, 2 ligands (HEM, AER), 10 pockets (best druggability 0.87). MolNFT v1 #105338 on GenesisL1: 3D structure, binding sites and pockets in GL1X.
- PDB
- 4R1Z
- Type
- protein
- Length
- 828 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- CYP17A1 protein
- UniProt
- B3DH80
- Ligands
- HEM, AER
- Pockets
- 10 · best druggability 0.87
Structure
x-ray diffraction · 2 distinct chains · 52% helix, 8% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | CYP17A1 protein | protein | 417 | 52% helix, 9% strand | B3DH80 |
| B | CYP17A1 protein | protein | 411 | 52% helix, 8% strand | B3DH80 |
Ligands and binding sites
- HEM · Protoporphyrin IX containing Fe · ligand · 2 copies · chains A, B
- AER · Abiraterone · ligand · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
10 pockets found on a 1 Å grid, 7 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 868 | 0.87 | 0.89 | 76 | HEM, AER |
| 2 | 1181 | 0.86 | 0.87 | 101 | HEM, AER |
| 3 | 604 | 0.77 | 0.83 | 68 | empty |
| 4 | 357 | 0.70 | 0.83 | 24 | empty |
| 5 | 223 | 0.60 | 0.80 | 37 | empty |
Interfaces
1 interface between chains.
- A–B · 1793 Ų buried · 18 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 1 disulfide (disulfide).
Compared structures
- 4R1Z · Zebra fish cytochrome P450 17A1 with Abiraterone · 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 B3DH80
- Elsewhere: RCSB PDB 4R1Z · PDBe 4R1Z · UniProt B3DH80
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