Iron in PDB 4l77: P450CIN Active Site Water: Implications For Substrate Binding and Solvent Accessibility

The structure of P450CIN Active Site Water: Implications For Substrate Binding and Solvent Accessibility, PDB code: 4l77 was solved by Y.Madrona, T.L.Poulos, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	43.79 / 1.38
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	64.397, 68.097, 103.663, 90.00, 96.12, 90.00
R / Rfree (%)	14.2 / 17.8

The binding sites of Iron atom in the P450CIN Active Site Water: Implications For Substrate Binding and Solvent Accessibility (pdb code 4l77). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total 2 binding sites of Iron where determined in the P450CIN Active Site Water: Implications For Substrate Binding and Solvent Accessibility, PDB code: 4l77:
Jump to Iron binding site number: 1; 2;

Iron binding site 1 out of 2 in the P450CIN Active Site Water: Implications For Substrate Binding and Solvent Accessibility


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of P450CIN Active Site Water: Implications For Substrate Binding and Solvent Accessibility within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe501 b:11.7 occ:1.00 FE A:HEM501 0.0 11.7 1.0 NC A:HEM501 2.0 10.6 1.0 ND A:HEM501 2.0 10.8 1.0 NB A:HEM501 2.0 9.3 1.0 NA A:HEM501 2.0 8.9 1.0 O A:HOH1104 2.5 29.6 0.4 SG A:CYS347 2.6 14.3 1.0 C1C A:HEM501 3.0 10.6 1.0 C4B A:HEM501 3.0 11.3 1.0 C1B A:HEM501 3.0 7.5 1.0 C4D A:HEM501 3.0 9.8 1.0 C1D A:HEM501 3.0 12.2 1.0 C4C A:HEM501 3.1 12.0 1.0 C1A A:HEM501 3.1 9.2 1.0 C4A A:HEM501 3.1 7.9 1.0 CHC A:HEM501 3.4 12.8 1.0 CHD A:HEM501 3.4 12.0 1.0 CHA A:HEM501 3.4 9.7 1.0 CHB A:HEM501 3.5 9.2 1.0 CB A:CYS347 3.5 11.3 1.0 O A:HOH1104 3.8 29.5 0.6 CA A:CYS347 4.0 9.4 1.0 C3B A:HEM501 4.2 10.2 1.0 C2C A:HEM501 4.2 11.5 1.0 C3C A:HEM501 4.2 12.9 1.0 C2B A:HEM501 4.3 9.5 1.0 C2D A:HEM501 4.3 11.9 1.0 C3D A:HEM501 4.3 11.0 1.0 C3A A:HEM501 4.3 8.8 1.0 C2A A:HEM501 4.3 8.8 1.0 N A:LEU348 4.5 11.5 1.0 N A:GLY349 4.6 12.7 1.0 C A:CYS347 4.6 11.1 1.0 C2 A:CNL502 4.7 24.2 1.0 C7 A:CNL502 4.9 25.8 1.0

Iron binding site 2 out of 2 in the P450CIN Active Site Water: Implications For Substrate Binding and Solvent Accessibility


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 2 of P450CIN Active Site Water: Implications For Substrate Binding and Solvent Accessibility within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe501 b:9.3 occ:1.00 FE B:HEM501 0.0 9.3 1.0 NB B:HEM501 2.0 7.1 1.0 NC B:HEM501 2.0 9.1 1.0 NA B:HEM501 2.0 8.0 1.0 ND B:HEM501 2.0 8.4 1.0 SG B:CYS347 2.5 11.3 1.0 O B:HOH838 2.5 15.7 0.6 C4B B:HEM501 3.0 8.1 1.0 C1B B:HEM501 3.0 7.1 1.0 C1C B:HEM501 3.0 9.7 1.0 C4D B:HEM501 3.1 7.9 1.0 C1D B:HEM501 3.1 8.7 1.0 C4A B:HEM501 3.1 7.0 1.0 C1A B:HEM501 3.1 7.1 1.0 C4C B:HEM501 3.1 9.1 1.0 CHC B:HEM501 3.4 9.5 1.0 CHB B:HEM501 3.4 7.1 1.0 CHA B:HEM501 3.4 7.0 1.0 CHD B:HEM501 3.4 8.6 1.0 CB B:CYS347 3.5 8.6 1.0 O B:HOH838 3.5 17.0 0.4 CA B:CYS347 4.0 7.5 1.0 C2B B:HEM501 4.2 7.9 1.0 C3B B:HEM501 4.3 7.6 1.0 C2C B:HEM501 4.3 9.7 1.0 C3D B:HEM501 4.3 8.2 1.0 C3A B:HEM501 4.3 7.8 1.0 C3C B:HEM501 4.3 10.6 1.0 C2D B:HEM501 4.3 8.8 1.0 C2A B:HEM501 4.3 7.3 1.0 N B:LEU348 4.6 8.1 1.0 C B:CYS347 4.7 8.4 1.0 N B:GLY349 4.7 8.3 1.0 C2 B:CNL502 4.7 21.3 1.0 C7 B:CNL502 4.9 22.6 1.0

Y.Madrona, S.A.Hollingsworth, B.Khan, T.L.Poulos. P450CIN Active Site Water: Implications For Substrate Binding and Solvent Accessibility. Biochemistry V. 52 5039 2013.
ISSN: ISSN 0006-2960
PubMed: 23829586
DOI: 10.1021/BI4006946