Human cytochrome P450 2A13 in complex with 4-(methylnitrosamino)-1-(3- pyridyl)-1-butanone (nnk)

Structure

x-ray diffraction · 3 distinct chains · 52% helix, 10% strand (DSSP).

Ligands and binding sites

• HEM · Protoporphyrin IX containing Fe · ligand · 8 copies · chains A, B, C, D, E, F, G, H
• 0QA · 4-[methyl(nitroso)amino]-1-(pyridin-3-yl)butan-1-one · ligand · 6 copies · chains A, B, C, D, E, F
• GOL · Glycerol · additive · 2 copies · chains G, H

Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.

Pockets

20 pockets found on a 1 Å grid, 15 with a druggability of 0.5 or more.

Interfaces

9 interfaces between chains.

• A–C · 853 Ų buried · 13 hydrogen bonds · protein-protein
• B–D · 710 Ų buried · 11 hydrogen bonds · protein-protein
• A–D · 659 Ų buried · 3 hydrogen bonds · protein-protein
• B–G · 427 Ų buried · 2 hydrogen bonds · protein-protein
• E–G · 366 Ų buried · 6 hydrogen bonds · protein-protein

Compared structures

• 4EJH · Human Cytochrome P450 2A13 in complex with 4-(methylnitrosamino)-1-(3-pyridyl)-1-buta… · the same entry in another collection · chain H against H, TM-score 1.00
• Q16696 · AlphaFold monomer V2.0 prediction for cytochrome P450 2A13 (Q16696) · a predicted model of the same protein · chain B 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 Q16696
• Elsewhere: RCSB PDB 4EJH · PDBe 4EJH · UniProt Q16696