Structure of the manganese protoporphyrin IX-reconstituted CYP102A1 haem domain with N-abietoyl-L-tryptophan in complex with pyridine

Structure

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

Ligands and binding sites

• 0PY · pyridine · ligand · 3 copies · chains A, C
• 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, C
• MNH · Manganese protoporphyrin IX · ligand · 2 copies · chains A, C
• GOL · Glycerol · additive · 4 copies · chains A, C

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

Pockets

11 pockets found on a 1 Å grid, 4 with a druggability of 0.5 or more.

Interfaces

1 interface between chains.

• A–C · 949 Ų buried · 13 hydrogen bonds · protein-protein

Compared structures

• 6JZS · Structure of the Manganese Protoporphyrin IX-Reconstituted CYP102A1 Haem Domain with… · 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 A 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 6JZS · PDBe 6JZS · UniProt P14779