Iron in PDB 3a1l: Crystal Structure of 11,11'-Dichlorochromopyrrolic Acid Bound Cytochrome P450 Stap (CYP245A1)

The structure of Crystal Structure of 11,11'-Dichlorochromopyrrolic Acid Bound Cytochrome P450 Stap (CYP245A1), PDB code: 3a1l was solved by M.Makino, H.Sugimoto, Y.Shiro, S.Asamizu, H.Onaka, S.Nagano, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	19.76 / 2.50
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	45.374, 68.224, 139.119, 90.00, 90.00, 90.00
R / Rfree (%)	21.7 / 25.2

The structure of Crystal Structure of 11,11'-Dichlorochromopyrrolic Acid Bound Cytochrome P450 Stap (CYP245A1) also contains other interesting chemical elements:

Chlorine

(Cl)

2 atoms

The binding sites of Iron atom in the Crystal Structure of 11,11'-Dichlorochromopyrrolic Acid Bound Cytochrome P450 Stap (CYP245A1) (pdb code 3a1l). 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 Crystal Structure of 11,11'-Dichlorochromopyrrolic Acid Bound Cytochrome P450 Stap (CYP245A1), PDB code: 3a1l:

Iron binding site 1 out of 1 in the Crystal Structure of 11,11'-Dichlorochromopyrrolic Acid Bound Cytochrome P450 Stap (CYP245A1)


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of Crystal Structure of 11,11'-Dichlorochromopyrrolic Acid Bound Cytochrome P450 Stap (CYP245A1) within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe500 b:22.5 occ:1.00 FE A:HEM500 0.0 22.5 1.0 ND A:HEM500 2.0 22.2 1.0 NB A:HEM500 2.0 25.2 1.0 NA A:HEM500 2.1 18.2 1.0 NC A:HEM500 2.1 17.9 1.0 SG A:CYS364 2.4 24.1 1.0 C4D A:HEM500 3.0 22.8 1.0 C1D A:HEM500 3.0 20.1 1.0 C4B A:HEM500 3.1 23.1 1.0 C1B A:HEM500 3.1 23.0 1.0 C1A A:HEM500 3.1 23.6 1.0 C1C A:HEM500 3.1 27.5 1.0 C4A A:HEM500 3.1 23.8 1.0 C4C A:HEM500 3.1 27.9 1.0 CB A:CYS364 3.4 15.9 1.0 CHA A:HEM500 3.4 18.1 1.0 CHC A:HEM500 3.5 19.0 1.0 CHD A:HEM500 3.5 25.9 1.0 CHB A:HEM500 3.5 24.9 1.0 CA A:CYS364 4.0 16.5 1.0 C2D A:HEM500 4.3 15.2 1.0 C3D A:HEM500 4.3 16.1 1.0 C2B A:HEM500 4.3 24.4 1.0 C3B A:HEM500 4.3 24.9 1.0 C2C A:HEM500 4.4 21.5 1.0 C3A A:HEM500 4.4 22.4 1.0 C2A A:HEM500 4.4 23.0 1.0 C3C A:HEM500 4.4 26.5 1.0 C A:CYS364 4.6 20.0 1.0 CL1 A:2CC501 4.6 28.7 1.0 O A:ALA254 4.6 32.0 1.0 N A:LEU365 4.6 21.4 1.0 OG1 A:THR258 4.7 28.1 1.0 C15 A:2CC501 4.8 27.7 1.0 N A:GLY366 4.9 19.1 1.0

Y.Wang, H.Chen, M.Makino, Y.Shiro, S.Nagano, S.Asamizu, H.Onaka, S.Shaik. Theoretical and Experimental Studies of the Conversion of Chromopyrrolic Acid to An Antitumor Derivative By Cytochrome P450 Stap: the Catalytic Role of Water Molecules J.Am.Chem.Soc. V. 131 6748 2009.
ISSN: ISSN 0002-7863
PubMed: 19385626
DOI: 10.1021/JA9003365