Iron in PDB 5ibe: Crystal Structure Mycobacterium Tuberculosis CYP121 in Complex with Inhibitor Fragment 25A

Enzymatic activity of Crystal Structure Mycobacterium Tuberculosis CYP121 in Complex with Inhibitor Fragment 25A

All present enzymatic activity of Crystal Structure Mycobacterium Tuberculosis CYP121 in Complex with Inhibitor Fragment 25A:
1.14.21.9;

Protein crystallography data

The structure of Crystal Structure Mycobacterium Tuberculosis CYP121 in Complex with Inhibitor Fragment 25A, PDB code: 5ibe was solved by C.Levy, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 46.98 / 1.62
Space group P 65 2 2
Cell size a, b, c (Å), α, β, γ (°) 77.275, 77.275, 263.897, 90.00, 90.00, 120.00
R / Rfree (%) 16 / 18.2

Iron Binding Sites:

The binding sites of Iron atom in the Crystal Structure Mycobacterium Tuberculosis CYP121 in Complex with Inhibitor Fragment 25A (pdb code 5ibe). 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 Crystal Structure Mycobacterium Tuberculosis CYP121 in Complex with Inhibitor Fragment 25A, PDB code: 5ibe:

Iron binding site 1 out of 1 in 5ibe

Go back to Iron Binding Sites List in 5ibe
Iron binding site 1 out of 1 in the Crystal Structure Mycobacterium Tuberculosis CYP121 in Complex with Inhibitor Fragment 25A


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of Crystal Structure Mycobacterium Tuberculosis CYP121 in Complex with Inhibitor Fragment 25A within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Fe402

b:14.8
occ:1.00
 FE A:HEM402 0.0 14.8 1.0
NB A:HEM402 2.0 13.4 1.0
NA A:HEM402 2.0 13.4 1.0
NC A:HEM402 2.0 14.6 1.0
ND A:HEM402 2.1 15.4 1.0
N25 A:69M403 2.2 16.2 1.0
SG A:CYS345 2.3 15.8 1.0
C4B A:HEM402 3.0 13.8 1.0
C1C A:HEM402 3.0 13.6 1.0
C1B A:HEM402 3.0 12.7 1.0
C1A A:HEM402 3.1 12.7 1.0
C4A A:HEM402 3.1 11.0 1.0
C4D A:HEM402 3.1 18.9 1.0
C4C A:HEM402 3.1 14.2 1.0
C1D A:HEM402 3.1 17.7 1.0
C20 A:69M403 3.1 23.2 1.0
CB A:CYS345 3.4 14.9 1.0
CHC A:HEM402 3.4 13.3 1.0
CHA A:HEM402 3.4 13.4 1.0
CHB A:HEM402 3.4 12.2 1.0
CHD A:HEM402 3.4 17.8 1.0
C21 A:69M403 3.8 20.4 1.0
C19 A:69M403 4.0 22.4 1.0
CA A:CYS345 4.2 14.3 1.0
C3B A:HEM402 4.2 14.1 1.0
C2B A:HEM402 4.3 13.7 1.0
C2C A:HEM402 4.3 16.2 1.0
C2A A:HEM402 4.3 13.2 1.0
C3A A:HEM402 4.3 11.8 1.0
C3C A:HEM402 4.3 16.4 1.0
C3D A:HEM402 4.3 16.3 1.0
C2D A:HEM402 4.3 17.3 1.0
OG A:SER237 4.6 12.8 1.0
CD A:PRO346 4.9 16.2 1.0
CB A:SER237 4.9 12.1 1.0
C A:CYS345 5.0 18.1 1.0
N A:GLY347 5.0 16.9 1.0

Reference:

M.E.Kavanagh, A.G.Coyne, K.J.Mclean, G.G.James, C.W.Levy, L.B.Marino, L.P.De Carvalho, D.S.Chan, S.A.Hudson, S.Surade, D.Leys, A.W.Munro, C.Abell. Fragment-Based Approaches to the Development of Mycobacterium Tuberculosis CYP121 Inhibitors. J.Med.Chem. V. 59 3272 2016.
ISSN: ISSN 0022-2623
PubMed: 27002486
DOI: 10.1021/ACS.JMEDCHEM.6B00007
Page generated: Tue Aug 6 02:14:40 2024

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