MolNFT v1 · #77965 · protein
Human cytochrome P450 CYP17A1 in complex with abiraterone
3RUK · Steroid 17-alpha-HYDROXYLASE/17,20 lyase: “Human cytochrome P450 CYP17A1 in complex with abiraterone”. X-ray diffraction, 2 ligands (HEM, AER), 20 pockets (best druggability 0.87). MolNFT v1 #77965 on GenesisL1: 3D structure…
- PDB
- 3RUK
- Type
- protein
- Length
- 1,874 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
- UniProt
- P05093
- Ligands
- HEM, AER
- Pockets
- 20 · best druggability 0.87
Structure
x-ray diffraction · 4 distinct chains · 50% helix, 10% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Steroid 17-alpha-HYDROXYLASE/17,20 lyase (EC 1.14.99.9) | protein | 464 | 50% helix, 11% strand | P05093 |
| B | Steroid 17-alpha-HYDROXYLASE/17,20 lyase (EC 1.14.99.9) | protein | 465 | 50% helix, 11% strand | P05093 |
| C | Steroid 17-alpha-HYDROXYLASE/17,20 lyase (EC 1.14.99.9) | protein | 472 | 49% helix, 10% strand | P05093 |
| D | Steroid 17-alpha-HYDROXYLASE/17,20 lyase (EC 1.14.99.9) | protein | 473 | 50% helix, 10% strand | P05093 |
Ligands and binding sites
- HEM · Protoporphyrin IX containing Fe · ligand · 4 copies · chains A, B, C, D
- AER · Abiraterone · 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, 18 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 579 | 0.87 | 0.92 | 57 | HEM, AER |
| 2 | 601 | 0.87 | 0.92 | 67 | HEM, AER |
| 3 | 578 | 0.87 | 0.92 | 60 | HEM, AER |
| 4 | 614 | 0.86 | 0.91 | 59 | HEM, AER |
| 5 | 178 | 0.82 | 0.96 | 25 | empty |
Interfaces
6 interfaces between chains.
- B–D · 2180 Ų buried · 26 hydrogen bonds · protein-protein
- A–C · 2113 Ų buried · 24 hydrogen bonds · protein-protein
- A–B · 897 Ų buried · 7 hydrogen bonds · protein-protein
- B–C · 368 Ų buried · 3 hydrogen bonds · protein-protein
- A–D · 347 Ų buried · 2 hydrogen bonds · protein-protein
Compared structures
- 3RUK · Human Cytochrome P450 CYP17A1 in complex with Abiraterone · 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 B 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 3RUK · PDBe 3RUK · UniProt P05093
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