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Iron in PDB 5wp2: 1.44 Angstrom Crystal Structure of CYP121 From Mycobacterium Tuberculosis in Complex with Substrate and Cn

Enzymatic activity of 1.44 Angstrom Crystal Structure of CYP121 From Mycobacterium Tuberculosis in Complex with Substrate and Cn

All present enzymatic activity of 1.44 Angstrom Crystal Structure of CYP121 From Mycobacterium Tuberculosis in Complex with Substrate and Cn:
1.14.21.9;

Protein crystallography data

The structure of 1.44 Angstrom Crystal Structure of CYP121 From Mycobacterium Tuberculosis in Complex with Substrate and Cn, PDB code: 5wp2 was solved by A.Fielding, K.Dornevil, A.Liu, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 22.58 / 1.44
Space group P 65 2 2
Cell size a, b, c (Å), α, β, γ (°) 77.856, 77.856, 263.615, 90.00, 90.00, 120.00
R / Rfree (%) 17.9 / 19.5

Iron Binding Sites:

The binding sites of Iron atom in the 1.44 Angstrom Crystal Structure of CYP121 From Mycobacterium Tuberculosis in Complex with Substrate and Cn (pdb code 5wp2). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total only one binding site of Iron was determined in the 1.44 Angstrom Crystal Structure of CYP121 From Mycobacterium Tuberculosis in Complex with Substrate and Cn, PDB code: 5wp2:

Iron binding site 1 out of 1 in 5wp2

Go back to Iron Binding Sites List in 5wp2
Iron binding site 1 out of 1 in the 1.44 Angstrom Crystal Structure of CYP121 From Mycobacterium Tuberculosis in Complex with Substrate and Cn


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of 1.44 Angstrom Crystal Structure of CYP121 From Mycobacterium Tuberculosis in Complex with Substrate and Cn within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Fe401

b:14.3
occ:1.00
 FE A:HEM401 0.0 14.3 1.0
C A:CYN403 2.0 13.4 1.0
NB A:HEM401 2.0 14.0 1.0
NC A:HEM401 2.0 14.0 1.0
ND A:HEM401 2.0 14.1 1.0
NA A:HEM401 2.0 14.2 1.0
SG A:CYS345 2.3 14.9 1.0
C4B A:HEM401 3.0 13.4 1.0
C1C A:HEM401 3.0 14.2 1.0
C4D A:HEM401 3.0 14.5 1.0
C4C A:HEM401 3.0 12.9 1.0
C1A A:HEM401 3.0 12.7 1.0
C1B A:HEM401 3.1 13.6 1.0
C1D A:HEM401 3.1 14.7 1.0
C4A A:HEM401 3.1 12.1 1.0
N A:CYN403 3.1 14.8 1.0
CHC A:HEM401 3.4 15.1 1.0
CHA A:HEM401 3.4 14.7 1.0
CB A:CYS345 3.4 15.4 1.0
CHB A:HEM401 3.5 12.5 1.0
CHD A:HEM401 3.5 14.2 1.0
C3B A:HEM401 4.2 15.9 1.0
C3C A:HEM401 4.2 14.3 1.0
C2B A:HEM401 4.3 15.7 1.0
C2D A:HEM401 4.3 14.3 1.0
C3D A:HEM401 4.3 12.8 1.0
C2C A:HEM401 4.3 14.3 1.0
CA A:CYS345 4.3 13.5 1.0
C3A A:HEM401 4.3 12.8 1.0
C2A A:HEM401 4.3 12.9 1.0
HHC A:HEM401 4.3 18.1 1.0
HHD A:HEM401 4.3 17.0 1.0
HHA A:HEM401 4.4 17.6 1.0
HHB A:HEM401 4.4 14.9 1.0
HE3 A:YTT402 4.5 20.4 1.0
OG A:SER237 4.8 15.7 1.0
CD A:PRO346 4.9 15.7 1.0
CB A:SER237 5.0 14.5 1.0
N A:GLY347 5.0 16.0 1.0

Reference:

A.J.Fielding, K.Dornevil, L.Ma, I.Davis, A.Liu. Probing Ligand Exchange in the P450 Enzyme CYP121 From Mycobacterium Tuberculosis: Dynamic Equilibrium of the Distal Heme Ligand As A Function of pH and Temperature. J. Am. Chem. Soc. V. 139 17484 2017.
ISSN: ESSN 1520-5126
PubMed: 29090577
DOI: 10.1021/JACS.7B08911
Page generated: Wed Aug 6 02:33:12 2025

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