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Iron in PDB 8s53: X-Ray Crystal Structure of CYP142 From Mycobacterium Tuberculosis in Complex with A Fragment Bound in Two Poses

Enzymatic activity of X-Ray Crystal Structure of CYP142 From Mycobacterium Tuberculosis in Complex with A Fragment Bound in Two Poses

All present enzymatic activity of X-Ray Crystal Structure of CYP142 From Mycobacterium Tuberculosis in Complex with A Fragment Bound in Two Poses:
1.14.15.28;

Protein crystallography data

The structure of X-Ray Crystal Structure of CYP142 From Mycobacterium Tuberculosis in Complex with A Fragment Bound in Two Poses, PDB code: 8s53 was solved by M.Snee, M.Kavanagh, C.Levy, D.Leys, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 65.33 / 1.60
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 55.458, 65.772, 130.655, 90, 90, 90
R / Rfree (%) 15.6 / 17.5

Iron Binding Sites:

The binding sites of Iron atom in the X-Ray Crystal Structure of CYP142 From Mycobacterium Tuberculosis in Complex with A Fragment Bound in Two Poses (pdb code 8s53). 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 X-Ray Crystal Structure of CYP142 From Mycobacterium Tuberculosis in Complex with A Fragment Bound in Two Poses, PDB code: 8s53:

Iron binding site 1 out of 1 in 8s53

Go back to Iron Binding Sites List in 8s53
Iron binding site 1 out of 1 in the X-Ray Crystal Structure of CYP142 From Mycobacterium Tuberculosis in Complex with A Fragment Bound in Two Poses


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of X-Ray Crystal Structure of CYP142 From Mycobacterium Tuberculosis in Complex with A Fragment Bound in Two Poses within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Fe403

b:18.9
occ:1.00
 FE A:HEM403 0.0 18.9 1.0
NB A:HEM403 2.0 16.9 1.0
NC A:HEM403 2.0 17.3 1.0
ND A:HEM403 2.0 19.2 1.0
NA A:HEM403 2.0 17.8 1.0
NAK A:3QO401 2.1 18.7 1.0
SG A:CYS340 2.3 19.1 1.0
CAE A:3QO401 3.0 19.9 1.0
HAE A:3QO401 3.0 24.0 1.0
CAD A:3QO401 3.0 17.7 1.0
C1C A:HEM403 3.0 18.8 1.0
HAD A:3QO401 3.0 21.2 1.0
C1B A:HEM403 3.0 17.1 1.0
C4B A:HEM403 3.0 18.1 1.0
C4A A:HEM403 3.0 18.4 1.0
C4D A:HEM403 3.1 18.7 1.0
C1A A:HEM403 3.1 18.4 1.0
C4C A:HEM403 3.1 18.8 1.0
C1D A:HEM403 3.1 19.8 1.0
HB2 A:CYS340 3.2 22.9 1.0
CB A:CYS340 3.4 19.1 1.0
CHC A:HEM403 3.4 19.2 1.0
CHB A:HEM403 3.4 18.4 1.0
CHA A:HEM403 3.4 20.4 1.0
CHD A:HEM403 3.5 19.3 1.0
HA A:CYS340 3.7 22.9 1.0
H A:GLY342 4.0 23.9 1.0
CA A:CYS340 4.1 19.1 1.0
HB3 A:CYS340 4.2 22.9 1.0
C2C A:HEM403 4.2 19.9 1.0
C3B A:HEM403 4.3 17.5 1.0
C3A A:HEM403 4.3 17.5 1.0
C3C A:HEM403 4.3 20.1 1.0
C3D A:HEM403 4.3 20.0 1.0
C2D A:HEM403 4.3 22.0 1.0
C2B A:HEM403 4.3 18.0 1.0
C2A A:HEM403 4.3 20.0 1.0
CAI A:3QO401 4.3 20.2 1.0
CAH A:3QO401 4.3 19.8 1.0
HD1 A:PHE333 4.4 22.3 1.0
HHC A:HEM403 4.4 23.1 1.0
HHB A:HEM403 4.4 22.1 1.0
HHA A:HEM403 4.4 24.6 1.0
HHD A:HEM403 4.4 23.1 1.0
H A:LEU341 4.5 24.6 1.0
HA3 A:GLY230 4.5 24.3 1.0
HG21 A:THR234 4.6 25.1 1.0
HA3 A:GLY342 4.6 25.1 1.0
C A:CYS340 4.8 20.4 1.0
N A:LEU341 4.8 20.4 1.0
N A:GLY342 4.8 19.9 1.0
HA2 A:GLY230 4.8 24.3 1.0
CAM A:3QO401 4.9 21.5 1.0

Reference:

M.E.Kavanagh, K.J.Mclean, S.H.Gilbert, C.Amadi, M.Snee, R.B.Tunnicliffe, K.Arora, H.I.Boshoff, A.Fanourakis, M.J.Rebello-Lopez, F.Ortega-Muro, C.W.Levy, A.W.Munro, D.Leys, C.Abell, A.G.Coyne. Fragment-Based Development of Small Molecule Inhibitors Targeting Mycobacterium Tuberculosis Cholesterol Metabolism. Biorxiv 2024.
ISSN: ISSN 2692-8205
PubMed: 39803573
DOI: 10.1101/2024.10.28.620643
Page generated: Sun Feb 9 07:20:48 2025

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