MolNFT v1 · #101230 · protein
Human steroidogenic cytochrome P450 17A1 mutant A105L with substrate pregnenolone
4NKW · Steroid 17-alpha-HYDROXYLASE/17,20 lyase: “Human steroidogenic cytochrome P450 17A1 mutant A105L with substrate pregnenolone”. X-ray diffraction, 2 ligands (HEM, PLO), 20 pockets (best druggability 0.87). MolNFT v1 #101230 on…
- PDB
- 4NKW
- Type
- protein
- Length
- 1,862 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Steroid 17-alpha-HYDROXYLASE/17,20 lyase
- EC
- 1.14.99.9, 4.1.2.30
- UniProt
- P05093
- Ligands
- HEM, PLO
- Pockets
- 20 · best druggability 0.87
Structure
x-ray diffraction · 2 distinct chains · 51% helix, 11% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | Steroid 17-alpha-HYDROXYLASE/17,20 lyase (EC 1.14.99.9, 4.1.2.30) | protein | 464 | 52% helix, 11% strand | P05093 |
| C, D | Steroid 17-alpha-HYDROXYLASE/17,20 lyase (EC 1.14.99.9, 4.1.2.30) | protein | 467 | 50% helix, 10% strand | P05093 |
Ligands and binding sites
- HEM · Protoporphyrin IX containing Fe · ligand · 4 copies · chains A, B, C, D
- PLO · (3beta)-3-hydroxypregn-5-en-20-one · ligand · 4 copies · chains A, B, C, D
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
20 pockets found on a 1 Å grid, 17 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 553 | 0.87 | 0.92 | 61 | HEM, PLO |
| 2 | 577 | 0.87 | 0.92 | 60 | HEM, PLO |
| 3 | 562 | 0.87 | 0.92 | 59 | HEM, PLO |
| 4 | 737 | 0.85 | 0.88 | 81 | HEM, PLO |
| 5 | 251 | 0.81 | 0.92 | 34 | empty |
Interfaces
6 interfaces between chains.
- B–C · 2093 Ų buried · 25 hydrogen bonds · protein-protein
- A–D · 2092 Ų buried · 24 hydrogen bonds · protein-protein
- A–B · 854 Ų buried · 6 hydrogen bonds · protein-protein
- B–D · 360 Ų buried · 2 hydrogen bonds · protein-protein
- A–C · 333 Ų buried · 5 hydrogen bonds · protein-protein
Compared structures
- 4NKW · Human steroidogenic cytochrome P450 17A1 mutant A105L with substrate pregnenolone · the same entry in another collection · chain D against D, 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 0.96
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 4NKW · PDBe 4NKW · UniProt P05093
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