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Iron in PDB 2ci0: High Throughput Screening and X-Ray Crystallography Assisted Evaluation of Small Molecule Scaffolds For CYP51 Inhibitors

Enzymatic activity of High Throughput Screening and X-Ray Crystallography Assisted Evaluation of Small Molecule Scaffolds For CYP51 Inhibitors

All present enzymatic activity of High Throughput Screening and X-Ray Crystallography Assisted Evaluation of Small Molecule Scaffolds For CYP51 Inhibitors:
1.14.13.70;

Protein crystallography data

The structure of High Throughput Screening and X-Ray Crystallography Assisted Evaluation of Small Molecule Scaffolds For CYP51 Inhibitors, PDB code: 2ci0 was solved by L.M.Podust, Y.Kim, L.V.Yermalitskaya, J.P.Von Kries, M.R.Waterman, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 46.42 / 1.53
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 44.997, 85.551, 110.520, 90.00, 90.00, 90.00
R / Rfree (%) 20.3 / 22.7

Iron Binding Sites:

The binding sites of Iron atom in the High Throughput Screening and X-Ray Crystallography Assisted Evaluation of Small Molecule Scaffolds For CYP51 Inhibitors (pdb code 2ci0). 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 High Throughput Screening and X-Ray Crystallography Assisted Evaluation of Small Molecule Scaffolds For CYP51 Inhibitors, PDB code: 2ci0:

Iron binding site 1 out of 1 in 2ci0

Go back to Iron Binding Sites List in 2ci0
Iron binding site 1 out of 1 in the High Throughput Screening and X-Ray Crystallography Assisted Evaluation of Small Molecule Scaffolds For CYP51 Inhibitors


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of High Throughput Screening and X-Ray Crystallography Assisted Evaluation of Small Molecule Scaffolds For CYP51 Inhibitors within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Fe1449

b:19.4
occ:1.00
 FE A:HEM1449 0.0 19.4 1.0
NB A:HEM1449 2.0 17.9 1.0
NA A:HEM1449 2.0 19.9 1.0
NC A:HEM1449 2.0 21.1 1.0
ND A:HEM1449 2.0 22.5 1.0
SG A:CYS394 2.5 19.3 1.0
N11 A:1CM1450 2.7 27.2 1.0
C4B A:HEM1449 3.0 18.4 1.0
C1C A:HEM1449 3.0 20.3 1.0
C1A A:HEM1449 3.1 19.2 1.0
C4A A:HEM1449 3.1 18.2 1.0
C4D A:HEM1449 3.1 23.4 1.0
C1B A:HEM1449 3.1 19.0 1.0
C1D A:HEM1449 3.1 25.9 1.0
C4C A:HEM1449 3.1 23.2 1.0
C16 A:1CM1450 3.4 27.1 1.0
CHC A:HEM1449 3.4 19.5 1.0
CHA A:HEM1449 3.4 21.7 1.0
CHD A:HEM1449 3.5 24.7 1.0
CHB A:HEM1449 3.5 15.9 1.0
CB A:CYS394 3.5 22.4 1.0
C12 A:1CM1450 3.6 26.1 1.0
CA A:CYS394 4.2 24.1 1.0
C2B A:HEM1449 4.3 18.4 1.0
C3B A:HEM1449 4.3 17.1 1.0
C3A A:HEM1449 4.3 19.1 1.0
C2D A:HEM1449 4.3 26.3 1.0
C3D A:HEM1449 4.3 27.4 1.0
C2C A:HEM1449 4.3 21.5 1.0
C2A A:HEM1449 4.3 18.6 1.0
C3C A:HEM1449 4.3 24.1 1.0
C15 A:1CM1450 4.7 27.6 1.0
N A:GLY396 4.8 21.8 1.0
C A:CYS394 4.9 21.7 1.0
C13 A:1CM1450 4.9 28.7 1.0
N A:VAL395 5.0 24.1 1.0

Reference:

L.M.Podust, J.P.Von Kries, A.N.Eddine, Y.Kim, L.V.Yermalitskaya, R.Kuehne, H.Ouellet, T.Warrier, M.Altekoster, J.-S.Lee, J.Rademann, H.Oschkinat, S.H.E.Kaufmann, M.R.Waterman. Small Molecule Scaffolds For CYP51 Inhibitors Identified By High Throughput Screening and Defined By X-Ray Crystallography Antimicrob.Agents Chemother. V. 51 3915 2007.
ISSN: ISSN 7066-4804
PubMed: 17846131
DOI: 10.1128/AAC.00311-07
Page generated: Sat Aug 3 20:15:35 2024

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