Iron in PDB 3vm4: Cytochrome P450SP Alpha (CYP152B1) in Complex with (R)-Ibuprophen

All present enzymatic activity of Cytochrome P450SP Alpha (CYP152B1) in Complex with (R)-Ibuprophen:
1.11.2.4;

The structure of Cytochrome P450SP Alpha (CYP152B1) in Complex with (R)-Ibuprophen, PDB code: 3vm4 was solved by T.Fujishiro, O.Shoji, S.Nagano, H.Sugimoto, Y.Shiro, Y.Watanabe, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	19.76 / 1.94
Space group	P 31 2 1
Cell size a, b, c (Å), α, β, γ (°)	94.390, 94.390, 112.863, 90.00, 90.00, 120.00
R / Rfree (%)	15.8 / 18.6

The binding sites of Iron atom in the Cytochrome P450SP Alpha (CYP152B1) in Complex with (R)-Ibuprophen (pdb code 3vm4). 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 Cytochrome P450SP Alpha (CYP152B1) in Complex with (R)-Ibuprophen, PDB code: 3vm4:

Iron binding site 1 out of 1 in the Cytochrome P450SP Alpha (CYP152B1) in Complex with (R)-Ibuprophen


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of Cytochrome P450SP Alpha (CYP152B1) in Complex with (R)-Ibuprophen within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe501 b:7.4 occ:1.00 FE A:HEM501 0.0 7.4 1.0 NB A:HEM501 2.1 7.0 1.0 NA A:HEM501 2.1 6.2 1.0 ND A:HEM501 2.1 6.5 1.0 NC A:HEM501 2.1 6.6 1.0 SG A:CYS361 2.4 10.7 1.0 O A:HOH554 2.7 40.2 1.0 C4B A:HEM501 3.1 6.9 1.0 C1C A:HEM501 3.1 7.2 1.0 C4D A:HEM501 3.1 6.2 1.0 C1D A:HEM501 3.1 5.8 1.0 C1A A:HEM501 3.1 6.1 1.0 C4A A:HEM501 3.1 6.1 1.0 C1B A:HEM501 3.1 7.5 1.0 C4C A:HEM501 3.1 7.2 1.0 CB A:CYS361 3.3 7.9 1.0 CHC A:HEM501 3.4 6.5 1.0 CHA A:HEM501 3.4 5.7 1.0 CHD A:HEM501 3.4 6.8 1.0 CHB A:HEM501 3.5 7.2 1.0 CA A:CYS361 4.2 8.2 1.0 C3B A:HEM501 4.3 6.9 1.0 C2C A:HEM501 4.3 7.7 1.0 C3D A:HEM501 4.3 4.7 1.0 C2A A:HEM501 4.3 6.1 1.0 C2B A:HEM501 4.3 7.0 1.0 C3C A:HEM501 4.3 8.2 1.0 C2D A:HEM501 4.3 5.2 1.0 C3A A:HEM501 4.3 6.1 1.0 NE2 A:GLN350 4.4 11.6 1.0 O A:HOH608 4.6 21.4 1.0 CB A:PRO242 4.8 8.5 1.0 CD A:PRO362 4.9 7.5 1.0 N A:GLY363 4.9 7.8 1.0 C7 A:IZP1 4.9 22.3 1.0 C A:CYS361 5.0 7.8 1.0

T.Fujishiro, O.Shoji, N.Kawakami, T.Watanabe, H.Sugimoto, Y.Shiro, Y.Watanabe. Chiral-Substrate-Assisted Stereoselective Epoxidation Catalyzed By H2O2-Dependent Cytochrome P450SP Alpha Chem Asian J V. 7 2286 2012.
ISSN: ISSN 1861-4728
PubMed: 22700535
DOI: 10.1002/ASIA.201200250