Near-atomic resolution structure of the CYP102A1 haem domain with N- abietoyl-L-tryptophan

Structure

x-ray diffraction · 1 distinct chain · 54% helix, 11% strand (DSSP).

Ligands and binding sites

• HEM · Protoporphyrin IX containing Fe · ligand · 2 copies · chains A, B
• WAA · (2S)-2-[[(1R,4aR,4bR,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthren-1-yl]carbonylamino]-3-( 1H-indol-3-yl)propanoic acid · ligand · 2 copies · chains A, B
• MG · Magnesium ion · metal · chains A
• GOL · Glycerol · additive · 20 copies · chains A, B
• TRS · 2-amino-2-hydroxymethyl-propane-1,3-diol · additive · 2 copies · chains A, B

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

Pockets

12 pockets found on a 1 Å grid, 6 with a druggability of 0.5 or more.

Interfaces

1 interface between chains.

• A–B · 965 Ų buried · 17 hydrogen bonds · protein-protein

Compared structures

• 6JLV · Near-Atomic Resolution Structure of the CYP102A1 Haem Domain with N-Abietoyl-L-Tryptophan · the same entry in another collection · chain A against A, TM-score 1.00
• P14779 · AlphaFold monomer V2.0 prediction for bifunctional cytochrome P450/NADPH--P450 reductase… · a predicted model of the same protein · chain B 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 P14779
• Elsewhere: RCSB PDB 6JLV · PDBe 6JLV · UniProt P14779