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Iron in PDB 4k5k: Structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain 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 Bovine Endothelial Nitric Oxide Synthase Heme Domain 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 Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex with ((2S, 3S)-1,3-Bis((6-(2,5-Dimethyl-1H-Pyrrol-1-Yl)-4- Methylpyridin-2-Yl)Methoxy)-2-Aminobutane:
1.14.13.39;

Protein crystallography data

The structure of Structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain 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: 4k5k was solved by H.Li, T.L.Poulos, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 48.44 / 2.00
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 57.924, 106.472, 156.744, 90.00, 90.00, 90.00
R / Rfree (%) 17.9 / 21.7

Other elements in 4k5k:

The structure of Structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain 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:

Arsenic (As) 2 atoms
Zinc (Zn) 1 atom

Iron Binding Sites:

The binding sites of Iron atom in the Structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain 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 4k5k). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total 2 binding sites of Iron where determined in the Structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain 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: 4k5k:
Jump to Iron binding site number: 1; 2;

Iron binding site 1 out of 2 in 4k5k

Go back to Iron Binding Sites List in 4k5k
Iron binding site 1 out of 2 in the Structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain 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 Bovine Endothelial Nitric Oxide Synthase Heme Domain 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:Fe501

b:37.6
occ:1.00
 FE A:HEM501 0.0 37.6 1.0
ND A:HEM501 2.0 40.8 1.0
NA A:HEM501 2.0 39.3 1.0
NC A:HEM501 2.0 36.4 1.0
NB A:HEM501 2.1 38.6 1.0
SG A:CYS186 2.4 36.8 1.0
C1D A:HEM501 3.0 34.5 1.0
C4D A:HEM501 3.0 33.4 1.0
C1A A:HEM501 3.0 39.2 1.0
C4A A:HEM501 3.0 38.4 1.0
C4C A:HEM501 3.0 38.2 1.0
C1B A:HEM501 3.0 36.8 1.0
C4B A:HEM501 3.1 38.4 1.0
C1C A:HEM501 3.1 38.6 1.0
CHB A:HEM501 3.4 37.0 1.0
CHD A:HEM501 3.4 36.0 1.0
CHA A:HEM501 3.4 39.3 1.0
CHC A:HEM501 3.5 36.4 1.0
CB A:CYS186 3.5 31.2 1.0
C04 A:Q13503 3.9 40.8 1.0
C03 A:Q13503 3.9 40.6 1.0
CA A:CYS186 4.2 31.0 1.0
C07 A:Q13503 4.2 36.4 1.0
C2A A:HEM501 4.2 38.5 1.0
C3A A:HEM501 4.2 38.0 1.0
C3C A:HEM501 4.3 36.9 1.0
C2C A:HEM501 4.3 35.5 1.0
C3D A:HEM501 4.3 38.4 1.0
C2D A:HEM501 4.3 38.5 1.0
C05 A:Q13503 4.3 41.4 1.0
C2B A:HEM501 4.3 39.1 1.0
C3B A:HEM501 4.3 38.3 1.0
C02 A:Q13503 4.4 41.2 1.0
NE1 A:TRP180 4.5 33.3 1.0
N01 A:Q13503 4.7 43.1 1.0
C06 A:Q13503 4.7 48.4 1.0
N A:GLY188 4.9 34.3 1.0
C A:CYS186 4.9 31.4 1.0
N A:VAL187 5.0 32.9 1.0

Iron binding site 2 out of 2 in 4k5k

Go back to Iron Binding Sites List in 4k5k
Iron binding site 2 out of 2 in the Structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain 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 2 of Structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain 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
B:Fe501

b:38.2
occ:1.00
 FE B:HEM501 0.0 38.2 1.0
ND B:HEM501 1.9 34.4 1.0
NA B:HEM501 2.0 38.2 1.0
NB B:HEM501 2.0 33.0 1.0
NC B:HEM501 2.1 36.6 1.0
SG B:CYS186 2.6 32.8 1.0
C1D B:HEM501 2.9 33.9 1.0
C4D B:HEM501 2.9 34.1 1.0
C1A B:HEM501 3.0 34.3 1.0
C4A B:HEM501 3.0 34.2 1.0
C4C B:HEM501 3.0 34.4 1.0
C1B B:HEM501 3.0 36.5 1.0
C4B B:HEM501 3.0 34.1 1.0
C1C B:HEM501 3.1 35.6 1.0
CB B:CYS186 3.3 32.2 1.0
CHD B:HEM501 3.4 34.9 1.0
CHB B:HEM501 3.4 34.8 1.0
CHA B:HEM501 3.4 34.3 1.0
CHC B:HEM501 3.5 35.8 1.0
C04 B:Q13503 3.8 43.7 1.0
C03 B:Q13503 3.9 42.0 1.0
C07 B:Q13503 4.0 40.4 1.0
C3D B:HEM501 4.1 32.3 1.0
C2D B:HEM501 4.1 36.0 1.0
C3A B:HEM501 4.2 36.3 1.0
C2A B:HEM501 4.2 37.0 1.0
CA B:CYS186 4.2 34.7 1.0
C3C B:HEM501 4.2 36.5 1.0
C2C B:HEM501 4.3 36.0 1.0
C2B B:HEM501 4.3 34.5 1.0
C3B B:HEM501 4.3 35.6 1.0
C05 B:Q13503 4.3 41.8 1.0
NE1 B:TRP180 4.4 34.8 1.0
C02 B:Q13503 4.5 37.6 1.0
C06 B:Q13503 4.8 44.0 1.0
N01 B:Q13503 4.8 37.6 1.0
N B:GLY188 4.9 32.5 1.0
C B:CYS186 5.0 33.0 1.0

Reference:

Q.Jing, H.Li, G.Chreifi, L.J.Roman, P.Martasek, T.L.Poulos, R.B.Silverman. Chiral Linkers to Improve Selectivity of Double-Headed Neuronal Nitric Oxide Synthase Inhibitors. Bioorg.Med.Chem.Lett. V. 23 5674 2013.
ISSN: ISSN 0960-894X
PubMed: 23993333
DOI: 10.1016/J.BMCL.2013.08.034
Page generated: Mon Aug 5 05:17:31 2024

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