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Iron in PDB 2w09: CYP51 of M. Tuberculosis Bound to An Inhibitor Cis-4-Methyl-N-[(1S)-3- (Methylsulfanyl)-1-(Pyridin-4-Ylcarbamoyl) Propyl]Cyclohexanecarboxamide

Enzymatic activity of CYP51 of M. Tuberculosis Bound to An Inhibitor Cis-4-Methyl-N-[(1S)-3- (Methylsulfanyl)-1-(Pyridin-4-Ylcarbamoyl) Propyl]Cyclohexanecarboxamide

All present enzymatic activity of CYP51 of M. Tuberculosis Bound to An Inhibitor Cis-4-Methyl-N-[(1S)-3- (Methylsulfanyl)-1-(Pyridin-4-Ylcarbamoyl) Propyl]Cyclohexanecarboxamide:
1.14.13.70;

Protein crystallography data

The structure of CYP51 of M. Tuberculosis Bound to An Inhibitor Cis-4-Methyl-N-[(1S)-3- (Methylsulfanyl)-1-(Pyridin-4-Ylcarbamoyl) Propyl]Cyclohexanecarboxamide, PDB code: 2w09 was solved by L.M.Podust, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 67.57 / 1.57
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 46.436, 85.162, 110.944, 90.00, 90.00, 90.00
R / Rfree (%) 18.8 / 22.2

Iron Binding Sites:

The binding sites of Iron atom in the CYP51 of M. Tuberculosis Bound to An Inhibitor Cis-4-Methyl-N-[(1S)-3- (Methylsulfanyl)-1-(Pyridin-4-Ylcarbamoyl) Propyl]Cyclohexanecarboxamide (pdb code 2w09). 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 CYP51 of M. Tuberculosis Bound to An Inhibitor Cis-4-Methyl-N-[(1S)-3- (Methylsulfanyl)-1-(Pyridin-4-Ylcarbamoyl) Propyl]Cyclohexanecarboxamide, PDB code: 2w09:

Iron binding site 1 out of 1 in 2w09

Go back to Iron Binding Sites List in 2w09
Iron binding site 1 out of 1 in the CYP51 of M. Tuberculosis Bound to An Inhibitor Cis-4-Methyl-N-[(1S)-3- (Methylsulfanyl)-1-(Pyridin-4-Ylcarbamoyl) Propyl]Cyclohexanecarboxamide


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of CYP51 of M. Tuberculosis Bound to An Inhibitor Cis-4-Methyl-N-[(1S)-3- (Methylsulfanyl)-1-(Pyridin-4-Ylcarbamoyl) Propyl]Cyclohexanecarboxamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Fe470

b:21.3
occ:1.00
 FE A:HEM470 0.0 21.3 1.0
NC A:HEM470 2.0 20.6 1.0
NA A:HEM470 2.0 19.2 1.0
NB A:HEM470 2.0 19.1 1.0
ND A:HEM470 2.1 21.4 1.0
N1 A:CM91451 2.1 23.4 0.5
N1 A:CM91451 2.2 23.5 0.5
SG A:CYS394 2.3 18.4 1.0
C3 A:CM91451 3.0 18.7 0.5
C4C A:HEM470 3.0 22.8 1.0
C2 A:CM91451 3.0 19.7 0.5
C1A A:HEM470 3.1 21.6 1.0
C4B A:HEM470 3.1 18.6 1.0
C1B A:HEM470 3.1 17.5 1.0
C4A A:HEM470 3.1 16.9 1.0
C1C A:HEM470 3.1 19.9 1.0
C3 A:CM91451 3.1 18.8 0.5
C1D A:HEM470 3.1 23.9 1.0
C2 A:CM91451 3.1 20.0 0.5
C4D A:HEM470 3.1 23.0 1.0
CB A:CYS394 3.4 20.2 1.0
CHD A:HEM470 3.4 24.0 1.0
CHB A:HEM470 3.4 16.2 1.0
CHC A:HEM470 3.4 17.9 1.0
CHA A:HEM470 3.5 21.8 1.0
CA A:CYS394 4.1 20.5 1.0
C3B A:HEM470 4.3 18.7 1.0
C3C A:HEM470 4.3 23.0 1.0
C2C A:HEM470 4.3 21.6 1.0
C2A A:HEM470 4.3 19.7 1.0
C2B A:HEM470 4.3 18.1 1.0
C3A A:HEM470 4.3 17.7 1.0
C2D A:HEM470 4.3 26.0 1.0
C3D A:HEM470 4.3 26.3 1.0
C4 A:CM91451 4.4 24.4 0.5
C1 A:CM91451 4.4 21.0 0.5
C4 A:CM91451 4.4 24.2 0.5
C1 A:CM91451 4.4 20.9 0.5
N A:GLY396 4.7 18.9 1.0
C A:CYS394 4.8 20.6 1.0
C5 A:CM91451 4.9 22.4 0.5
N A:VAL395 4.9 21.0 1.0
C5 A:CM91451 5.0 22.3 0.5

Reference:

C.-K.Chen, P.S.Doyle, L.V.Yermalitskaya, Z.B.Mackey, K.K.H.Ang, J.H.Mckerrow, L.M.Podust. Trypanosoma Cruzi CYP51 Inhibitor Derived From A Mycobacterium Tuberculosis Screen Hit. Plos Negl Trop Dis V. 3 E372 2009.
ISSN: ISSN 1935-2727
PubMed: 19190730
DOI: 10.1371/JOURNAL.PNTD.0000372
Page generated: Sun Dec 13 14:54:39 2020

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