Iron in PDB 5l1p: X-Ray Structure of Cytochrome P450 Pntm with Pentalenolactone

All present enzymatic activity of X-Ray Structure of Cytochrome P450 Pntm with Pentalenolactone:
1.14.19.8;

The structure of X-Ray Structure of Cytochrome P450 Pntm with Pentalenolactone, PDB code: 5l1p was solved by L.Duan, G.Jogl, D.E.Cane, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	45.33 / 2.28
Space group	P 21 21 2
Cell size a, b, c (Å), α, β, γ (°)	44.328, 163.758, 81.344, 90.00, 90.00, 90.00
R / Rfree (%)	17.8 / 22.2

The binding sites of Iron atom in the X-Ray Structure of Cytochrome P450 Pntm with Pentalenolactone (pdb code 5l1p). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total only one binding site of Iron was determined in the X-Ray Structure of Cytochrome P450 Pntm with Pentalenolactone, PDB code: 5l1p:

Iron binding site 1 out of 1 in the X-Ray Structure of Cytochrome P450 Pntm with Pentalenolactone


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of X-Ray Structure of Cytochrome P450 Pntm with Pentalenolactone within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe501 b:20.2 occ:1.00 FE A:HEM501 0.0 20.2 1.0 NB A:HEM501 2.0 18.6 1.0 ND A:HEM501 2.1 21.1 1.0 NA A:HEM501 2.1 19.6 1.0 NC A:HEM501 2.1 15.3 1.0 SG A:CYS347 2.5 17.3 1.0 C4B A:HEM501 3.0 15.0 1.0 C4A A:HEM501 3.1 23.2 1.0 C1B A:HEM501 3.1 19.6 1.0 C1D A:HEM501 3.1 14.4 1.0 C4C A:HEM501 3.1 16.3 1.0 C4D A:HEM501 3.1 21.2 1.0 C1A A:HEM501 3.1 19.8 1.0 C1C A:HEM501 3.1 17.8 1.0 CB A:CYS347 3.3 13.8 1.0 CHB A:HEM501 3.4 19.8 1.0 CHD A:HEM501 3.4 12.1 1.0 CHC A:HEM501 3.4 15.7 1.0 CHA A:HEM501 3.5 23.0 1.0 O A:HOH609 3.6 41.9 1.0 CA A:CYS347 4.1 15.1 1.0 C14 A:7PT502 4.2 21.9 1.0 C3B A:HEM501 4.3 17.3 1.0 C3A A:HEM501 4.3 22.6 1.0 C2B A:HEM501 4.3 16.4 1.0 C2D A:HEM501 4.3 19.6 1.0 C3D A:HEM501 4.3 17.7 1.0 C3C A:HEM501 4.3 16.7 1.0 C2A A:HEM501 4.3 25.9 1.0 C2C A:HEM501 4.3 19.2 1.0 C1 A:7PT502 4.6 28.6 1.0 N A:ILE348 4.7 23.2 1.0 C A:CYS347 4.7 17.5 1.0 N A:GLY349 4.7 11.4 1.0 CD1 A:PHE340 4.9 12.6 1.0

L.Duan, G.Jogl, D.E.Cane. The Cytochrome P450-Catalyzed Oxidative Rearrangement in the Final Step of Pentalenolactone Biosynthesis: Substrate Structure Determines Mechanism. J.Am.Chem.Soc. V. 138 12678 2016.
ISSN: ESSN 1520-5126
PubMed: 27588339
DOI: 10.1021/JACS.6B08610