MolNFT v1 · #48879 · protein
Structure of cytochrome P450 2B4 with bound 1-(4-cholorophenyl) imidazole
2Q6N: “Structure of cytochrome P450 2B4 with bound 1-(4-cholorophenyl) imidazole”. X-ray diffraction, 2 ligands (HEM, 1CI), 20 pockets (best druggability 0.87). MolNFT v1 #48879 on GenesisL1: 3D structure, binding sites and pockets in GL1X.
- PDB
- 2Q6N
- Type
- protein
- Length
- 3,255 residues
- Chains
- 7
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Cytochrome P450 2B4
- EC
- 1.14.14.1
- UniProt
- P00178
- Ligands
- HEM, 1CI
- Pockets
- 20 · best druggability 0.87
Structure
x-ray diffraction · 1 distinct chain · 51% helix, 10% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B, C, D, E, F, G | Cytochrome P450 2B4 (EC 1.14.14.1) | protein | 465 | 51% helix, 10% strand | P00178 |
Ligands and binding sites
- HEM · Protoporphyrin IX containing Fe · ligand · 7 copies · chains A, B, C, D, E, F, G
- 1CI · 1-(4-chlorophenyl)-1H-imidazole · ligand · 7 copies · chains A, B, C, D, E, F, G
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
20 pockets found on a 1 Å grid, 20 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 494 | 0.87 | 0.93 | 52 | HEM, 1CI |
| 2 | 501 | 0.87 | 0.93 | 65 | HEM, 1CI |
| 3 | 465 | 0.87 | 0.93 | 56 | HEM, 1CI |
| 4 | 472 | 0.86 | 0.93 | 51 | HEM, 1CI |
| 5 | 607 | 0.86 | 0.91 | 65 | HEM, 1CI |
Interfaces
14 interfaces between chains.
- E–F · 560 Ų buried · 4 hydrogen bonds · protein-protein
- A–B · 545 Ų buried · 4 hydrogen bonds · protein-protein
- A–C · 520 Ų buried · 5 hydrogen bonds · protein-protein
- C–G · 508 Ų buried · 6 hydrogen bonds · protein-protein
- B–C · 497 Ų buried · 2 hydrogen bonds · protein-protein
Compared structures
- 2Q6N · Structure of Cytochrome P450 2B4 with Bound 1-(4-cholorophenyl)imidazole · the same entry in another collection · chain G against G, TM-score 1.00
- P00178 · AlphaFold monomer V2.0 prediction for cytochrome P450 2B4 (P00178) · a predicted model of the same protein · chain D against A, TM-score 0.99
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 P00178
- Elsewhere: RCSB PDB 2Q6N · PDBe 2Q6N · UniProt P00178
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