MolNFT v1 · #51036 · protein
Crystal structure of econazole-bound CYP130 from mycobacterium tuberculosis
2UVN · Cytochrome P450 130: “Crystal structure of econazole-bound CYP130 from mycobacterium tuberculosis”. X-ray diffraction, 4 ligands (HEM, ECN, F), 7 pockets (best druggability 0.87). MolNFT v1 #51036 on GenesisL1: 3D structure, binding…
- PDB
- 2UVN
- Type
- protein
- Length
- 790 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Cytochrome P450 130
- EC
- 1.14.-.-
- UniProt
- Q11062
- Ligands
- HEM, ECN, F, SO4
- Pockets
- 7 · best druggability 0.87
Structure
x-ray diffraction · 2 distinct chains · 52% helix, 10% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Cytochrome P450 130 (EC 1.14.-.-) | protein | 399 | 50% helix, 10% strand | Q11062 |
| B | Cytochrome P450 130 (EC 1.14.-.-) | protein | 391 | 53% helix, 10% strand | Q11062 |
Ligands and binding sites
- HEM · Protoporphyrin IX containing Fe · ligand · 2 copies · chains A, B
- ECN · 1-[(2S)-2-[(4-chlorobenzyl)oxy]-2-(2,4-dichlorophenyl)ethyl]-1H-imidazole · ligand · 2 copies · chains A, B
- F · Fluoride ion · ion · 14 copies · chains A, B
- SO4 · Sulfate ion · ion · 4 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, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 719 | 0.87 | 0.90 | 69 | HEM, ECN |
| 2 | 1000 | 0.85 | 0.85 | 81 | HEM, ECN |
| 3 | 1088 | 0.83 | 0.84 | 84 | F |
| 4 | 112 | 0.46 | 0.79 | 22 | F |
| 5 | 159 | 0.44 | 0.75 | 25 | empty |
Interfaces
1 interface between chains.
- A–B · 2095 Ų buried · 7 hydrogen bonds · protein-protein
Compared structures
- 2UVN · Crystal structure of econazole-bound CYP130 from Mycobacterium tuberculosis · 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 Q11062
- Elsewhere: RCSB PDB 2UVN · PDBe 2UVN · UniProt Q11062
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