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Iron in PDB 4luw: Structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex with 6-((((3R,5S)-5-(((6-Amino-4-Methylpyridin-2-Yl)Methoxy) Methyl)Pyrrolidin-3-Yl)Oxy)Methyl)-4-Methylpyridin-2-Amine

Enzymatic activity of Structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex with 6-((((3R,5S)-5-(((6-Amino-4-Methylpyridin-2-Yl)Methoxy) Methyl)Pyrrolidin-3-Yl)Oxy)Methyl)-4-Methylpyridin-2-Amine

All present enzymatic activity of Structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex with 6-((((3R,5S)-5-(((6-Amino-4-Methylpyridin-2-Yl)Methoxy) Methyl)Pyrrolidin-3-Yl)Oxy)Methyl)-4-Methylpyridin-2-Amine:
1.14.13.39;

Protein crystallography data

The structure of Structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex with 6-((((3R,5S)-5-(((6-Amino-4-Methylpyridin-2-Yl)Methoxy) Methyl)Pyrrolidin-3-Yl)Oxy)Methyl)-4-Methylpyridin-2-Amine, PDB code: 4luw 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) 44.07 / 2.25
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 58.114, 106.557, 156.852, 90.00, 90.00, 90.00
R / Rfree (%) 18.5 / 23.3

Other elements in 4luw:

The structure of Structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex with 6-((((3R,5S)-5-(((6-Amino-4-Methylpyridin-2-Yl)Methoxy) Methyl)Pyrrolidin-3-Yl)Oxy)Methyl)-4-Methylpyridin-2-Amine 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 6-((((3R,5S)-5-(((6-Amino-4-Methylpyridin-2-Yl)Methoxy) Methyl)Pyrrolidin-3-Yl)Oxy)Methyl)-4-Methylpyridin-2-Amine (pdb code 4luw). 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 6-((((3R,5S)-5-(((6-Amino-4-Methylpyridin-2-Yl)Methoxy) Methyl)Pyrrolidin-3-Yl)Oxy)Methyl)-4-Methylpyridin-2-Amine, PDB code: 4luw:
Jump to Iron binding site number: 1; 2;

Iron binding site 1 out of 2 in 4luw

Go back to Iron Binding Sites List in 4luw
Iron binding site 1 out of 2 in the Structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex with 6-((((3R,5S)-5-(((6-Amino-4-Methylpyridin-2-Yl)Methoxy) Methyl)Pyrrolidin-3-Yl)Oxy)Methyl)-4-Methylpyridin-2-Amine


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 6-((((3R,5S)-5-(((6-Amino-4-Methylpyridin-2-Yl)Methoxy) Methyl)Pyrrolidin-3-Yl)Oxy)Methyl)-4-Methylpyridin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Fe501

b:28.9
occ:1.00
 FE A:HEM501 0.0 28.9 1.0
NC A:HEM501 1.9 26.1 1.0
NB A:HEM501 2.0 22.1 1.0
NA A:HEM501 2.0 28.8 1.0
ND A:HEM501 2.0 28.3 1.0
SG A:CYS186 2.6 34.9 1.0
C4C A:HEM501 3.0 28.9 1.0
C1C A:HEM501 3.0 27.2 1.0
C4D A:HEM501 3.0 29.3 1.0
C1A A:HEM501 3.0 30.7 1.0
C1B A:HEM501 3.0 22.8 1.0
C4B A:HEM501 3.0 27.2 1.0
C4A A:HEM501 3.1 28.7 1.0
C1D A:HEM501 3.1 28.2 1.0
CHD A:HEM501 3.4 27.9 1.0
CHA A:HEM501 3.4 27.7 1.0
CHC A:HEM501 3.4 26.1 1.0
CHB A:HEM501 3.4 25.9 1.0
CB A:CYS186 3.4 31.3 1.0
C04 A:QJ8503 3.9 33.9 1.0
C03 A:QJ8503 4.0 29.2 1.0
C3C A:HEM501 4.2 27.8 1.0
C2C A:HEM501 4.2 28.4 1.0
CA A:CYS186 4.2 30.1 1.0
C07 A:QJ8503 4.2 30.6 1.0
C3D A:HEM501 4.3 28.9 1.0
C2A A:HEM501 4.3 31.2 1.0
C3A A:HEM501 4.3 29.7 1.0
C2D A:HEM501 4.3 29.0 1.0
C2B A:HEM501 4.3 24.5 1.0
C3B A:HEM501 4.3 24.5 1.0
C05 A:QJ8503 4.4 31.1 1.0
NE1 A:TRP180 4.4 27.3 1.0
C02 A:QJ8503 4.4 31.0 1.0
C06 A:QJ8503 4.8 36.5 1.0
N01 A:QJ8503 4.8 30.0 1.0
N A:GLY188 5.0 30.2 1.0
CD1 A:TRP180 5.0 25.5 1.0

Iron binding site 2 out of 2 in 4luw

Go back to Iron Binding Sites List in 4luw
Iron binding site 2 out of 2 in the Structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex with 6-((((3R,5S)-5-(((6-Amino-4-Methylpyridin-2-Yl)Methoxy) Methyl)Pyrrolidin-3-Yl)Oxy)Methyl)-4-Methylpyridin-2-Amine


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 6-((((3R,5S)-5-(((6-Amino-4-Methylpyridin-2-Yl)Methoxy) Methyl)Pyrrolidin-3-Yl)Oxy)Methyl)-4-Methylpyridin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Fe501

b:30.7
occ:1.00
 FE B:HEM501 0.0 30.7 1.0
NB B:HEM501 2.0 30.2 1.0
NA B:HEM501 2.0 31.5 1.0
NC B:HEM501 2.0 29.3 1.0
ND B:HEM501 2.1 31.7 1.0
SG B:CYS186 2.3 29.3 1.0
C1A B:HEM501 3.0 32.8 1.0
C4A B:HEM501 3.0 32.0 1.0
C1B B:HEM501 3.0 32.0 1.0
C4B B:HEM501 3.0 29.4 1.0
C4D B:HEM501 3.1 31.9 1.0
C1C B:HEM501 3.1 29.6 1.0
C4C B:HEM501 3.1 29.5 1.0
C1D B:HEM501 3.1 31.9 1.0
CHA B:HEM501 3.4 32.6 1.0
CHB B:HEM501 3.4 31.9 1.0
CHC B:HEM501 3.4 29.9 1.0
CB B:CYS186 3.4 29.6 1.0
CHD B:HEM501 3.5 30.8 1.0
C04 B:QJ8503 3.8 37.6 1.0
C03 B:QJ8503 3.9 36.5 1.0
C07 B:QJ8503 3.9 38.6 1.0
CA B:CYS186 4.2 28.5 1.0
C2A B:HEM501 4.2 32.6 1.0
C3A B:HEM501 4.2 33.5 1.0
C2B B:HEM501 4.2 31.5 1.0
C3B B:HEM501 4.3 29.7 1.0
C3C B:HEM501 4.3 29.2 1.0
C2C B:HEM501 4.3 29.0 1.0
C3D B:HEM501 4.3 32.5 1.0
NE1 B:TRP180 4.3 31.4 1.0
C2D B:HEM501 4.4 31.1 1.0
C05 B:QJ8503 4.4 39.3 1.0
C02 B:QJ8503 4.6 33.0 1.0
N B:GLY188 4.8 30.0 1.0
C B:CYS186 4.9 28.1 1.0
N B:VAL187 5.0 28.6 1.0
C06 B:QJ8503 5.0 40.6 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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