Iron in PDB 5de9: The Role of ILE87 of CYP158A2 in Oxidative Coupling Reaction

All present enzymatic activity of The Role of ILE87 of CYP158A2 in Oxidative Coupling Reaction:
1.14.21.7;

The structure of The Role of ILE87 of CYP158A2 in Oxidative Coupling Reaction, PDB code: 5de9 was solved by B.Zhao, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	29.37 / 1.76
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	59.609, 79.313, 87.658, 90.00, 94.08, 90.00
R / Rfree (%)	19.3 / 24.1

The binding sites of Iron atom in the The Role of ILE87 of CYP158A2 in Oxidative Coupling Reaction (pdb code 5de9). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total 2 binding sites of Iron where determined in the The Role of ILE87 of CYP158A2 in Oxidative Coupling Reaction, PDB code: 5de9:
Jump to Iron binding site number: 1; 2;

Iron binding site 1 out of 2 in the The Role of ILE87 of CYP158A2 in Oxidative Coupling Reaction


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of The Role of ILE87 of CYP158A2 in Oxidative Coupling Reaction within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe501 b:6.2 occ:1.00 FE A:HEM501 0.0 6.2 1.0 ND A:HEM501 2.0 8.2 1.0 NC A:HEM501 2.0 1.0 1.0 NB A:HEM501 2.0 8.6 1.0 NA A:HEM501 2.0 4.1 1.0 O A:HOH866 2.3 11.2 1.0 SG A:CYS353 2.4 9.1 1.0 C1C A:HEM501 3.0 1.9 1.0 C4D A:HEM501 3.0 10.7 1.0 C1D A:HEM501 3.0 8.4 1.0 C4C A:HEM501 3.1 5.3 1.0 C1B A:HEM501 3.1 7.0 1.0 C1A A:HEM501 3.1 13.3 1.0 C4A A:HEM501 3.1 8.5 1.0 C4B A:HEM501 3.1 12.6 1.0 CB A:CYS353 3.3 6.8 1.0 CHD A:HEM501 3.4 8.2 1.0 CHA A:HEM501 3.4 7.9 1.0 CHB A:HEM501 3.4 10.5 1.0 CHC A:HEM501 3.4 7.4 1.0 O A:HOH740 4.2 14.5 1.0 CA A:CYS353 4.2 6.3 1.0 C2D A:HEM501 4.3 10.4 1.0 C3D A:HEM501 4.3 2.1 1.0 O A:HOH846 4.3 13.8 1.0 C2C A:HEM501 4.3 5.8 1.0 C3C A:HEM501 4.3 5.0 1.0 C3A A:HEM501 4.3 4.7 1.0 C2A A:HEM501 4.3 8.0 1.0 C2B A:HEM501 4.3 6.9 1.0 C3B A:HEM501 4.3 5.5 1.0 CD A:PRO354 4.9 6.5 1.0 C A:CYS353 5.0 6.9 1.0

Iron binding site 2 out of 2 in the The Role of ILE87 of CYP158A2 in Oxidative Coupling Reaction


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 2 of The Role of ILE87 of CYP158A2 in Oxidative Coupling Reaction within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe501 b:7.0 occ:1.00 FE B:HEM501 0.0 7.0 1.0 ND B:HEM501 2.0 5.0 1.0 NC B:HEM501 2.0 5.9 1.0 NB B:HEM501 2.0 7.8 1.0 NA B:HEM501 2.0 5.7 1.0 SG B:CYS353 2.4 7.6 1.0 C4D B:HEM501 3.0 6.0 1.0 C1D B:HEM501 3.0 7.7 1.0 C1C B:HEM501 3.0 4.1 1.0 C4C B:HEM501 3.1 3.1 1.0 C1B B:HEM501 3.1 1.7 1.0 C1A B:HEM501 3.1 9.4 1.0 C4A B:HEM501 3.1 7.4 1.0 C4B B:HEM501 3.1 6.9 1.0 CB B:CYS353 3.3 5.8 1.0 CHD B:HEM501 3.4 12.4 1.0 CHA B:HEM501 3.4 9.5 1.0 CHB B:HEM501 3.4 4.9 1.0 CHC B:HEM501 3.4 1.3 1.0 O B:HOH802 4.1 14.4 1.0 O B:HOH988 4.2 27.0 1.0 CA B:CYS353 4.3 5.8 1.0 C2D B:HEM501 4.3 7.8 1.0 C3D B:HEM501 4.3 1.9 1.0 C3C B:HEM501 4.3 1.0 1.0 C2C B:HEM501 4.3 4.1 1.0 C3A B:HEM501 4.3 12.5 1.0 C2A B:HEM501 4.3 9.6 1.0 C3B B:HEM501 4.3 4.6 1.0 C2B B:HEM501 4.3 1.0 1.0 O B:HOH776 4.5 15.2 1.0 CD B:PRO354 4.9 11.5 1.0

B.Zhao, A.Bellamine, L.Lei, M.R.Waterman. The Role of ILE87 of CYP158A2 in Oxidative Coupling Reaction. Arch. Biochem. Biophys. V. 518 127 2012.
ISSN: ESSN 1096-0384
PubMed: 22203090
DOI: 10.1016/J.ABB.2011.12.007