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Iron in PDB 4lwa: Structure of Bacillus Subtilis Nitric Oxide Synthase in Complex with ((2S, 3S)-1,3-Bis((6-(2,5-Dimethyl-1H-Pyrrol-1-Yl)-4-Methylpyridin-2- Yl)Methoxy)-2-Aminobutane

Enzymatic activity of Structure of Bacillus Subtilis Nitric Oxide Synthase in Complex with ((2S, 3S)-1,3-Bis((6-(2,5-Dimethyl-1H-Pyrrol-1-Yl)-4-Methylpyridin-2- Yl)Methoxy)-2-Aminobutane

All present enzymatic activity of Structure of Bacillus Subtilis Nitric Oxide Synthase in Complex with ((2S, 3S)-1,3-Bis((6-(2,5-Dimethyl-1H-Pyrrol-1-Yl)-4-Methylpyridin-2- Yl)Methoxy)-2-Aminobutane:
1.14.13.165;

Protein crystallography data

The structure of Structure of Bacillus Subtilis Nitric Oxide Synthase in Complex with ((2S, 3S)-1,3-Bis((6-(2,5-Dimethyl-1H-Pyrrol-1-Yl)-4-Methylpyridin-2- Yl)Methoxy)-2-Aminobutane, PDB code: 4lwa was solved by J.K.Holden, H.Li, T.P.Poulos, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 49.71 / 2.06
Space group P 21 21 2
Cell size a, b, c (Å), α, β, γ (°) 80.648, 95.029, 63.031, 90.00, 90.00, 90.00
R / Rfree (%) 16.5 / 20.1

Other elements in 4lwa:

The structure of Structure of Bacillus Subtilis Nitric Oxide Synthase in Complex with ((2S, 3S)-1,3-Bis((6-(2,5-Dimethyl-1H-Pyrrol-1-Yl)-4-Methylpyridin-2- Yl)Methoxy)-2-Aminobutane also contains other interesting chemical elements:

Chlorine (Cl) 1 atom

Iron Binding Sites:

The binding sites of Iron atom in the Structure of Bacillus Subtilis Nitric Oxide Synthase in Complex with ((2S, 3S)-1,3-Bis((6-(2,5-Dimethyl-1H-Pyrrol-1-Yl)-4-Methylpyridin-2- Yl)Methoxy)-2-Aminobutane (pdb code 4lwa). 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 Structure of Bacillus Subtilis Nitric Oxide Synthase in Complex with ((2S, 3S)-1,3-Bis((6-(2,5-Dimethyl-1H-Pyrrol-1-Yl)-4-Methylpyridin-2- Yl)Methoxy)-2-Aminobutane, PDB code: 4lwa:

Iron binding site 1 out of 1 in 4lwa

Go back to Iron Binding Sites List in 4lwa
Iron binding site 1 out of 1 in the Structure of Bacillus Subtilis Nitric Oxide Synthase in Complex with ((2S, 3S)-1,3-Bis((6-(2,5-Dimethyl-1H-Pyrrol-1-Yl)-4-Methylpyridin-2- Yl)Methoxy)-2-Aminobutane


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of Structure of Bacillus Subtilis Nitric Oxide Synthase in Complex with ((2S, 3S)-1,3-Bis((6-(2,5-Dimethyl-1H-Pyrrol-1-Yl)-4-Methylpyridin-2- Yl)Methoxy)-2-Aminobutane within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Fe901

b:22.5
occ:1.00
 FE A:HEM901 0.0 22.5 1.0
NA A:HEM901 2.0 21.5 1.0
NC A:HEM901 2.0 20.7 1.0
NB A:HEM901 2.1 20.9 1.0
ND A:HEM901 2.1 23.2 1.0
SG A:CYS66 2.4 21.8 1.0
C4A A:HEM901 3.0 20.6 1.0
C1B A:HEM901 3.1 21.0 1.0
C1C A:HEM901 3.1 21.8 1.0
C4C A:HEM901 3.1 23.1 1.0
C1D A:HEM901 3.1 22.4 1.0
C1A A:HEM901 3.1 22.1 1.0
C4B A:HEM901 3.1 20.7 1.0
C4D A:HEM901 3.2 22.6 1.0
CB A:CYS66 3.3 21.6 1.0
CHB A:HEM901 3.4 19.7 1.0
CHD A:HEM901 3.5 21.4 1.0
CHC A:HEM901 3.5 21.9 1.0
CHA A:HEM901 3.6 21.0 1.0
C24 A:Q13902 3.8 20.1 1.0
C25 A:Q13902 4.0 20.9 1.0
C23 A:Q13902 4.0 22.3 1.0
CA A:CYS66 4.1 21.5 1.0
C26 A:Q13902 4.2 21.4 1.0
C22 A:Q13902 4.3 20.1 1.0
C3A A:HEM901 4.3 22.1 1.0
C27 A:Q13902 4.4 20.6 1.0
C3C A:HEM901 4.4 22.9 1.0
C2A A:HEM901 4.4 20.7 1.0
N21 A:Q13902 4.4 21.5 1.0
C2C A:HEM901 4.4 21.2 1.0
NE1 A:TRP60 4.4 20.6 1.0
C3B A:HEM901 4.4 22.9 1.0
C2B A:HEM901 4.4 23.1 1.0
C2D A:HEM901 4.4 24.5 1.0
C3D A:HEM901 4.5 21.7 1.0
C A:CYS66 4.9 21.4 1.0
N A:GLY68 4.9 21.9 1.0
N A:ILE67 4.9 20.8 1.0
C16 A:Q13902 5.0 22.9 1.0

Reference:

J.K.Holden, H.Li, Q.Jing, S.Kang, J.Richo, R.B.Silverman, T.L.Poulos. Structural and Biological Studies on Bacterial Nitric Oxide Synthase Inhibitors. Proc.Natl.Acad.Sci.Usa V. 110 18127 2013.
ISSN: ISSN 0027-8424
PubMed: 24145412
DOI: 10.1073/PNAS.1314080110
Page generated: Mon Aug 5 06:27:50 2024

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