Iron in PDB 1t2b: Crystal Structure of Cytochrome P450CIN Complexed with Its Substrate 1,8-Cineole

The structure of Crystal Structure of Cytochrome P450CIN Complexed with Its Substrate 1,8-Cineole, PDB code: 1t2b was solved by Y.T.Meharenna, H.Li, D.B.Hawkes, A.G.Pearson, J.De Voss, T.L.Poulos, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	43.43 / 1.70
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	62.400, 68.960, 105.550, 90.00, 95.61, 90.00
R / Rfree (%)	22.9 / 26.3

The binding sites of Iron atom in the Crystal Structure of Cytochrome P450CIN Complexed with Its Substrate 1,8-Cineole (pdb code 1t2b). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total 2 binding sites of Iron where determined in the Crystal Structure of Cytochrome P450CIN Complexed with Its Substrate 1,8-Cineole, PDB code: 1t2b:
Jump to Iron binding site number: 1; 2;

Iron binding site 1 out of 2 in the Crystal Structure of Cytochrome P450CIN Complexed with Its Substrate 1,8-Cineole


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 Cytochrome P450CIN Complexed with Its Substrate 1,8-Cineole within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe450 b:11.9 occ:1.00 FE A:HEM450 0.0 11.9 1.0 NC A:HEM450 2.0 14.1 1.0 NB A:HEM450 2.0 12.4 1.0 NA A:HEM450 2.0 12.0 1.0 ND A:HEM450 2.1 12.7 1.0 SG A:CYS347 2.3 13.5 1.0 C1C A:HEM450 3.1 12.9 1.0 C4B A:HEM450 3.1 11.3 1.0 C4C A:HEM450 3.1 13.2 1.0 C4D A:HEM450 3.1 12.4 1.0 C1B A:HEM450 3.1 11.4 1.0 C1A A:HEM450 3.1 11.7 1.0 C1D A:HEM450 3.1 12.9 1.0 C4A A:HEM450 3.1 11.6 1.0 CB A:CYS347 3.4 15.5 1.0 CHC A:HEM450 3.4 12.4 1.0 CHA A:HEM450 3.5 12.5 1.0 CHB A:HEM450 3.5 11.6 1.0 CHD A:HEM450 3.5 13.5 1.0 CA A:CYS347 3.9 14.7 1.0 C3B A:HEM450 4.3 11.7 1.0 C2C A:HEM450 4.3 13.4 1.0 C2B A:HEM450 4.3 10.7 1.0 C3C A:HEM450 4.3 13.9 1.0 C3D A:HEM450 4.3 13.4 1.0 C2D A:HEM450 4.3 13.7 1.0 C3A A:HEM450 4.4 11.9 1.0 C2A A:HEM450 4.4 12.3 1.0 ND2 A:ASN242 4.5 11.8 1.0 N A:LEU348 4.6 15.0 1.0 C A:CYS347 4.6 15.0 1.0 N A:GLY349 4.6 15.0 1.0 C7 A:CNL500 4.9 20.8 1.0

Iron binding site 2 out of 2 in the Crystal Structure of Cytochrome P450CIN Complexed with Its Substrate 1,8-Cineole


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 2 of Crystal Structure of Cytochrome P450CIN Complexed with Its Substrate 1,8-Cineole within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe450 b:11.4 occ:1.00 FE B:HEM450 0.0 11.4 1.0 NC B:HEM450 2.0 12.8 1.0 NB B:HEM450 2.0 11.4 1.0 NA B:HEM450 2.0 11.6 1.0 ND B:HEM450 2.0 12.1 1.0 SG B:CYS347 2.3 12.8 1.0 C1B B:HEM450 3.1 10.4 1.0 C1C B:HEM450 3.1 11.7 1.0 C1A B:HEM450 3.1 11.1 1.0 C4D B:HEM450 3.1 12.3 1.0 C4C B:HEM450 3.1 12.2 1.0 C4B B:HEM450 3.1 10.2 1.0 C4A B:HEM450 3.1 10.8 1.0 C1D B:HEM450 3.1 12.0 1.0 CB B:CYS347 3.4 14.7 1.0 CHA B:HEM450 3.4 11.4 1.0 CHC B:HEM450 3.4 11.6 1.0 CHB B:HEM450 3.5 10.9 1.0 CHD B:HEM450 3.5 12.8 1.0 CA B:CYS347 4.0 14.0 1.0 C2B B:HEM450 4.3 10.3 1.0 C3B B:HEM450 4.3 11.4 1.0 C2C B:HEM450 4.3 12.3 1.0 C3D B:HEM450 4.3 12.8 1.0 C3C B:HEM450 4.3 12.7 1.0 C3A B:HEM450 4.3 11.4 1.0 C2D B:HEM450 4.3 12.6 1.0 C2A B:HEM450 4.3 11.3 1.0 N B:LEU348 4.6 13.3 1.0 ND2 B:ASN242 4.6 13.9 1.0 N B:GLY349 4.7 14.1 1.0 C B:CYS347 4.7 13.8 1.0 C7 B:CNL500 4.8 21.1 1.0 C2 B:CNL500 5.0 21.3 1.0

Y.T.Meharenna, H.Li, D.B.Hawkes, A.G.Pearson, J.De Voss, T.L.Poulos. Crystal Structure of P450CIN in A Complex with Its Substrate, 1,8-Cineole, A Close Structural Homologue to D-Camphor, the Substrate For P450CAM Biochemistry V. 43 9487 2004.
ISSN: ISSN 0006-2960
PubMed: 15260491
DOI: 10.1021/BI049293P