Research workbench
Crystal structure of CYP1B1 and inhibitor having azide group
Analyse Crystal structure of CYP1B1 and inhibitor having azide group in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 6IQ5
- Type
- protein
- Length
- 896 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Cytochrome P450 1B1
- EC
- 1.14.14.1
- UniProt
- Q16678
- Ligands
- HEM, AQ0
- Pockets
- 14 · best druggability 0.86
Structure
x-ray diffraction · 2 distinct chains · 50% helix, 8% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Cytochrome P450 1B1 (EC 1.14.14.1) | protein | 459 | 51% helix, 9% strand | Q16678 |
| B | Cytochrome P450 1B1 (EC 1.14.14.1) | protein | 437 | 49% helix, 8% strand | Q16678 |
Ligands and binding sites
- HEM · Protoporphyrin IX containing Fe · ligand · 2 copies · chains A, B
- AQ0 · 2-(cis-4-azidocyclohexyl)-4H-naphtho[1,2-b]pyran-4-one · ligand · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
14 pockets found on a 1 Å grid, 5 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 460 | 0.86 | 0.93 | 50 | HEM, AQ0 |
| 2 | 982 | 0.83 | 0.84 | 89 | empty |
| 3 | 923 | 0.79 | 0.81 | 77 | HEM |
| 4 | 132 | 0.51 | 0.80 | 17 | empty |
| 5 | 150 | 0.51 | 0.79 | 24 | empty |
Interfaces
1 interface between chains.
- A–B · 620 Ų buried · 10 hydrogen bonds · protein-protein
Compared structures
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 Q16678
- Elsewhere: RCSB PDB 6IQ5 · PDBe 6IQ5 · UniProt Q16678
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