Iron in PDB 1n40: Atomic Structure of CYP121, A Mycobacterial P450

The structure of Atomic Structure of CYP121, A Mycobacterial P450, PDB code: 1n40 was solved by D.Leys, C.G.Mowat, K.J.Mclean, A.Richmond, S.K.Chapman, M.D.Walkinshaw, A.W.Munro, Tb Structural Genomics Consortium(Tbsgc), with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	10.00 / 1.06
Space group	P 65 2 2
Cell size a, b, c (Å), α, β, γ (°)	77.184, 77.184, 263.829, 90.00, 90.00, 120.00
R / Rfree (%)	13.3 / 15.3

The binding sites of Iron atom in the Atomic Structure of CYP121, A Mycobacterial P450 (pdb code 1n40). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total 2 binding sites of Iron where determined in the Atomic Structure of CYP121, A Mycobacterial P450, PDB code: 1n40:
Jump to Iron binding site number: 1; 2;

Iron binding site 1 out of 2 in the Atomic Structure of CYP121, A Mycobacterial P450


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of Atomic Structure of CYP121, A Mycobacterial P450 within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe462 b:7.4 occ:0.70 FE A:HEM462 0.0 7.4 0.7 FE A:HEM462 0.1 7.8 0.3 NA A:HEM462 2.0 7.0 0.7 NB A:HEM462 2.0 6.9 0.7 NA A:HEM462 2.0 7.6 0.3 NC A:HEM462 2.0 7.0 0.3 NC A:HEM462 2.0 7.1 0.7 NB A:HEM462 2.0 7.1 0.3 ND A:HEM462 2.0 7.6 0.7 ND A:HEM462 2.1 7.7 0.3 O A:HOH912 2.2 13.4 0.8 O1 A:OXY501 2.2 13.4 0.2 SG A:CYS345 2.3 8.8 1.0 C1A A:HEM462 3.0 7.8 0.3 C1C A:HEM462 3.0 7.1 0.7 C4B A:HEM462 3.0 7.0 0.3 C1C A:HEM462 3.0 7.2 0.3 C4B A:HEM462 3.0 6.8 0.7 C1B A:HEM462 3.0 6.4 0.7 C1A A:HEM462 3.0 7.1 0.7 C4C A:HEM462 3.0 7.2 0.3 C4C A:HEM462 3.0 7.8 0.7 C4A A:HEM462 3.1 6.1 0.7 C1D A:HEM462 3.1 7.5 0.3 C1D A:HEM462 3.1 8.4 0.7 C1B A:HEM462 3.1 7.3 0.3 C4D A:HEM462 3.1 8.0 0.7 C4A A:HEM462 3.1 7.4 0.3 C4D A:HEM462 3.1 7.8 0.3 O2 A:OXY501 3.2 12.2 0.2 CHC A:HEM462 3.4 7.4 0.3 CB A:CYS345 3.4 7.9 1.0 CHC A:HEM462 3.4 7.2 0.7 CHD A:HEM462 3.4 7.5 0.7 CHA A:HEM462 3.4 7.9 0.7 CHD A:HEM462 3.4 7.7 0.3 CHB A:HEM462 3.4 6.5 0.7 CHA A:HEM462 3.4 8.2 0.3 CHB A:HEM462 3.5 7.7 0.3 CA A:CYS345 4.1 7.8 1.0 C3B A:HEM462 4.2 7.3 0.3 C3B A:HEM462 4.2 6.9 0.7 C2C A:HEM462 4.2 7.6 0.7 C3C A:HEM462 4.2 8.2 0.7 C2A A:HEM462 4.2 8.1 0.3 C2B A:HEM462 4.2 7.1 0.7 C2C A:HEM462 4.2 7.4 0.3 C2B A:HEM462 4.3 7.8 0.3 C3C A:HEM462 4.3 7.8 0.3 C3A A:HEM462 4.3 7.7 0.3 C3A A:HEM462 4.3 6.6 0.7 C3D A:HEM462 4.3 9.3 0.7 C2A A:HEM462 4.3 7.0 0.7 C2D A:HEM462 4.3 8.7 0.7 O A:HOH1372 4.3 23.8 1.0 C2D A:HEM462 4.3 7.9 0.3 C3D A:HEM462 4.3 8.4 0.3 OG A:SER237 4.5 7.9 1.0 CD A:PRO346 4.8 9.2 1.0 CB A:SER237 4.9 7.2 1.0 C A:CYS345 4.9 8.0 1.0 N A:GLY347 4.9 8.8 1.0

Iron binding site 2 out of 2 in the Atomic Structure of CYP121, A Mycobacterial P450


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 2 of Atomic Structure of CYP121, A Mycobacterial P450 within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe462 b:7.8 occ:0.30 FE A:HEM462 0.0 7.8 0.3 FE A:HEM462 0.1 7.4 0.7 NA A:HEM462 1.9 7.6 0.3 NA A:HEM462 2.0 7.0 0.7 ND A:HEM462 2.0 7.6 0.7 ND A:HEM462 2.0 7.7 0.3 NC A:HEM462 2.0 7.1 0.7 NB A:HEM462 2.1 7.1 0.3 NB A:HEM462 2.1 6.9 0.7 NC A:HEM462 2.1 7.0 0.3 O A:HOH912 2.1 13.4 0.8 O1 A:OXY501 2.1 13.4 0.2 SG A:CYS345 2.4 8.8 1.0 C1A A:HEM462 2.9 7.8 0.3 C1A A:HEM462 3.0 7.1 0.7 C1D A:HEM462 3.0 8.4 0.7 C4D A:HEM462 3.0 8.0 0.7 C4A A:HEM462 3.0 7.4 0.3 C4D A:HEM462 3.0 7.8 0.3 C4C A:HEM462 3.0 7.8 0.7 C4A A:HEM462 3.0 6.1 0.7 C1D A:HEM462 3.1 7.5 0.3 C1C A:HEM462 3.1 7.1 0.7 C1B A:HEM462 3.1 7.3 0.3 C4B A:HEM462 3.1 7.0 0.3 C1B A:HEM462 3.1 6.4 0.7 O2 A:OXY501 3.1 12.2 0.2 C1C A:HEM462 3.1 7.2 0.3 C4C A:HEM462 3.1 7.2 0.3 C4B A:HEM462 3.1 6.8 0.7 CHA A:HEM462 3.3 7.9 0.7 CHD A:HEM462 3.3 7.5 0.7 CHA A:HEM462 3.4 8.2 0.3 CHB A:HEM462 3.4 7.7 0.3 CHD A:HEM462 3.4 7.7 0.3 CHC A:HEM462 3.4 7.4 0.3 CHB A:HEM462 3.4 6.5 0.7 CB A:CYS345 3.4 7.9 1.0 CHC A:HEM462 3.4 7.2 0.7 C2A A:HEM462 4.2 8.1 0.3 CA A:CYS345 4.2 7.8 1.0 O A:HOH1372 4.2 23.8 1.0 C3A A:HEM462 4.2 7.7 0.3 C3D A:HEM462 4.2 9.3 0.7 C2D A:HEM462 4.2 8.7 0.7 C2A A:HEM462 4.3 7.0 0.7 C3C A:HEM462 4.3 8.2 0.7 C3A A:HEM462 4.3 6.6 0.7 C2B A:HEM462 4.3 7.8 0.3 C3D A:HEM462 4.3 8.4 0.3 C2D A:HEM462 4.3 7.9 0.3 C3B A:HEM462 4.3 7.3 0.3 C2C A:HEM462 4.3 7.6 0.7 C2B A:HEM462 4.3 7.1 0.7 C3B A:HEM462 4.3 6.9 0.7 C3C A:HEM462 4.3 7.8 0.3 C2C A:HEM462 4.3 7.4 0.3 OG A:SER237 4.5 7.9 1.0 CD A:PRO346 4.8 9.2 1.0 CB A:SER237 4.9 7.2 1.0 C A:CYS345 5.0 8.0 1.0

D.Leys, C.G.Mowat, K.J.Mclean, A.Richmond, S.K.Chapman, M.D.Walkinshaw, A.W.Munro. Atomic Structure of Mycobacterium Tuberculosis CYP121 to 1.06 A Reveals Novel Features of Cytochrome P450. J.Biol.Chem. V. 278 5141 2003.
ISSN: ISSN 0021-9258
PubMed: 12435731
DOI: 10.1074/JBC.M209928200