MolNFT v1 · #168785 · protein
Human steroidogenic cytochrome P450 17A1 mutant N52Y with inhibitor abiraterone
6WR1 · Steroid 17-alpha-HYDROXYLASE/17,20 lyase: “Human steroidogenic cytochrome P450 17A1 mutant N52Y with inhibitor abiraterone”. X-ray diffraction, 2 ligands (HEM, AER), 13 pockets (best druggability 0.87). MolNFT v1 #168785 on…
- PDB
- 6WR1
- Type
- protein
- Length
- 931 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Steroid 17-alpha-HYDROXYLASE/17,20 lyase
- EC
- 1.14.14.19, 1.14.14.32
- UniProt
- P05093
- Ligands
- HEM, AER
- Pockets
- 13 · best druggability 0.87
Structure
x-ray diffraction · 2 distinct chains · 52% helix, 10% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Steroid 17-alpha-HYDROXYLASE/17,20 lyase (EC 1.14.14.19, 1.14.14.32) | protein | 460 | 52% helix, 10% strand | P05093 |
| B | Steroid 17-alpha-HYDROXYLASE/17,20 lyase (EC 1.14.14.19, 1.14.14.32) | protein | 471 | 51% helix, 10% strand | P05093 |
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
13 pockets found on a 1 Å grid, 7 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 543 | 0.87 | 0.93 | 54 | HEM, AER |
| 2 | 550 | 0.87 | 0.93 | 57 | HEM, AER |
| 3 | 67 | 0.72 | 0.97 | 18 | empty |
| 4 | 530 | 0.62 | 0.75 | 63 | empty |
| 5 | 96 | 0.57 | 0.86 | 21 | empty |
Interfaces
1 interface between chains.
- A–B · 597 Ų buried · 10 hydrogen bonds · protein-protein
Compared structures
- 6WR1 · Human steroidogenic cytochrome P450 17A1 mutant N52Y with inhibitor abiraterone · the same entry in another collection · chain A against A, TM-score 1.00
- P05093 · AlphaFold monomer V2.0 prediction for steroid 17-alpha- HYDROXYLASE/17,20 lyase (P05093) · a predicted model of the same protein · chain A against A, TM-score 0.95
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 P05093
- Elsewhere: RCSB PDB 6WR1 · PDBe 6WR1 · UniProt P05093
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