MolNFT v1 · #105339 · protein
Zebra fish cytochrome P450 17A2 with abiraterone
4R20 · Cytochrome P450 family 17 polypeptide 2: “Zebra fish cytochrome P450 17A2 with abiraterone”. X-ray diffraction, 3 ligands (HEM, AER, HG), 7 pockets (best druggability 0.84). MolNFT v1 #105339 on GenesisL1: 3D structure, binding…
- PDB
- 4R20
- Type
- protein
- Length
- 820 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Cytochrome P450 family 17 polypeptide 2
- UniProt
- A7U483
- Ligands
- HEM, AER, HG
- Pockets
- 7 · best druggability 0.84
Structure
x-ray diffraction · 2 distinct chains · 52% helix, 9% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Cytochrome P450 family 17 polypeptide 2 | protein | 406 | 52% helix, 11% strand | A7U483 |
| B | Cytochrome P450 family 17 polypeptide 2 | protein | 414 | 51% helix, 7% strand | A7U483 |
Ligands and binding sites
- HEM · Protoporphyrin IX containing Fe · ligand · 2 copies · chains A, B
- AER · Abiraterone · ligand · 2 copies · chains A, B
- HG · Mercury (II) ion · metal · 5 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
7 pockets found on a 1 Å grid, 5 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 917 | 0.84 | 0.85 | 93 | HEM, AER, HG |
| 2 | 872 | 0.83 | 0.85 | 81 | HEM, AER |
| 3 | 636 | 0.66 | 0.76 | 60 | empty |
| 4 | 233 | 0.60 | 0.80 | 30 | empty |
| 5 | 113 | 0.60 | 0.86 | 24 | empty |
Interfaces
1 interface between chains.
- A–B · 92 Ų buried · 0 hydrogen bonds · protein-protein
Compared structures
- 4R20 · Zebra fish cytochrome P450 17A2 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 A7U483
- Elsewhere: RCSB PDB 4R20 · PDBe 4R20 · UniProt A7U483
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