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Iron in PDB 2w0b: CYP51 of M. Tuberculosis Bound to An Inhibitor 3-{[(4-Methylphenyl) Sulfonyl]Amino}Propyl Pyridin-4-Ylcarbamate

Enzymatic activity of CYP51 of M. Tuberculosis Bound to An Inhibitor 3-{[(4-Methylphenyl) Sulfonyl]Amino}Propyl Pyridin-4-Ylcarbamate

All present enzymatic activity of CYP51 of M. Tuberculosis Bound to An Inhibitor 3-{[(4-Methylphenyl) Sulfonyl]Amino}Propyl Pyridin-4-Ylcarbamate:
1.14.13.70;

Protein crystallography data

The structure of CYP51 of M. Tuberculosis Bound to An Inhibitor 3-{[(4-Methylphenyl) Sulfonyl]Amino}Propyl Pyridin-4-Ylcarbamate, PDB code: 2w0b 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) 67.27 / 1.56
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 46.710, 84.813, 110.255, 90.00, 90.00, 90.00
R / Rfree (%) 16.4 / 20.1

Iron Binding Sites:

The binding sites of Iron atom in the CYP51 of M. Tuberculosis Bound to An Inhibitor 3-{[(4-Methylphenyl) Sulfonyl]Amino}Propyl Pyridin-4-Ylcarbamate (pdb code 2w0b). 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 3-{[(4-Methylphenyl) Sulfonyl]Amino}Propyl Pyridin-4-Ylcarbamate, PDB code: 2w0b:

Iron binding site 1 out of 1 in 2w0b

Go back to Iron Binding Sites List in 2w0b
Iron binding site 1 out of 1 in the CYP51 of M. Tuberculosis Bound to An Inhibitor 3-{[(4-Methylphenyl) Sulfonyl]Amino}Propyl Pyridin-4-Ylcarbamate


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 3-{[(4-Methylphenyl) Sulfonyl]Amino}Propyl Pyridin-4-Ylcarbamate within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Fe470

b:8.7
occ:1.00
 FE A:HEM470 0.0 8.7 1.0
NA A:HEM470 2.0 8.5 1.0
NC A:HEM470 2.0 7.7 1.0
NB A:HEM470 2.0 6.3 1.0
ND A:HEM470 2.0 7.6 1.0
N1 A:CMW1450 2.1 6.3 1.0
SG A:CYS394 2.3 8.0 1.0
C3 A:CMW1450 3.0 5.9 1.0
C4A A:HEM470 3.0 7.0 1.0
C4C A:HEM470 3.0 9.6 1.0
C1C A:HEM470 3.0 7.4 1.0
C1A A:HEM470 3.0 9.1 1.0
C1B A:HEM470 3.0 7.4 1.0
C1D A:HEM470 3.0 8.3 1.0
C4B A:HEM470 3.1 7.9 1.0
C2 A:CMW1450 3.1 8.0 1.0
C4D A:HEM470 3.1 8.4 1.0
CB A:CYS394 3.4 8.2 1.0
CHB A:HEM470 3.4 7.5 1.0
CHD A:HEM470 3.4 9.4 1.0
CHC A:HEM470 3.4 8.6 1.0
CHA A:HEM470 3.5 9.4 1.0
CA A:CYS394 4.1 8.7 1.0
C3A A:HEM470 4.3 8.4 1.0
C2C A:HEM470 4.3 8.5 1.0
C3C A:HEM470 4.3 9.2 1.0
C2A A:HEM470 4.3 8.0 1.0
C2B A:HEM470 4.3 7.5 1.0
C3B A:HEM470 4.3 7.8 1.0
C2D A:HEM470 4.3 9.8 1.0
C4 A:CMW1450 4.3 8.0 1.0
C3D A:HEM470 4.3 9.6 1.0
C1 A:CMW1450 4.4 8.2 1.0
N A:GLY396 4.8 7.5 1.0
C A:CYS394 4.9 8.8 1.0
C5 A:CMW1450 4.9 8.3 1.0
N A:VAL395 5.0 9.0 1.0

Reference:

C.K.Chen, P.S.Doyle, L.V.Yermalitskaya, Z.B.Mackey, K.K.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: ESSN 1935-2735
PubMed: 19190730
DOI: 10.1371/JOURNAL.PNTD.0000372
Page generated: Sun Dec 13 14:54:41 2020

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