Iodine in PDB 1n4g: Structure of CYP121, A Mycobacterial P450, in Complex with Iodopyrazole

The structure of Structure of CYP121, A Mycobacterial P450, in Complex with Iodopyrazole, PDB code: 1n4g 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)	9.98 / 1.80
Space group	P 65 2 2
Cell size a, b, c (Å), α, β, γ (°)	78.717, 78.717, 268.240, 90.00, 90.00, 120.00
R / Rfree (%)	20.5 / 21.7

The structure of Structure of CYP121, A Mycobacterial P450, in Complex with Iodopyrazole also contains other interesting chemical elements:

Iron

(Fe)

1 atom

The binding sites of Iodine atom in the Structure of CYP121, A Mycobacterial P450, in Complex with Iodopyrazole (pdb code 1n4g). This binding sites where shown within 5.0 Angstroms radius around Iodine atom.
In total only one binding site of Iodine was determined in the Structure of CYP121, A Mycobacterial P450, in Complex with Iodopyrazole, PDB code: 1n4g:

Iodine binding site 1 out of 1 in the Structure of CYP121, A Mycobacterial P450, in Complex with Iodopyrazole


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 1 of Structure of CYP121, A Mycobacterial P450, in Complex with Iodopyrazole within 5.0Å range: probe atom residue distance (Å) B Occ A:I600 b:24.5 occ:1.00 I4 A:PYZ600 0.0 24.5 1.0 C4 A:PYZ600 2.1 24.7 1.0 O A:HOH839 2.5 50.8 1.0 C3 A:PYZ600 3.1 21.8 1.0 C5 A:PYZ600 3.1 27.5 1.0 CG2 A:THR229 4.2 10.7 1.0 CZ A:PHE168 4.2 14.5 1.0 O A:HOH983 4.2 38.4 1.0 N2 A:PYZ600 4.2 25.4 1.0 CB A:THR229 4.2 12.2 1.0 N1 A:PYZ600 4.2 26.8 1.0 O A:HOH758 4.2 21.0 1.0 O A:THR229 4.4 11.9 1.0 CA A:THR229 4.5 11.4 1.0 CE2 A:PHE168 4.5 16.0 1.0 O A:HOH1110 4.7 51.9 1.0 CB A:ALA233 4.9 10.8 1.0 O A:HOH792 4.9 36.4 1.0 CG1 A:VAL78 4.9 17.3 1.0 C A:THR229 4.9 11.8 1.0 O A:HOH818 4.9 31.0 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