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Iron in PDB 4cx0: Structure of Bovine Endothelial Nitric Oxide Synthase Y477A Mutant Heme Domain in Complex with 6-((((3S, 5R)-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 Y477A Mutant Heme Domain in Complex with 6-((((3S, 5R)-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 Y477A Mutant Heme Domain in Complex with 6-((((3S, 5R)-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 Y477A Mutant Heme Domain in Complex with 6-((((3S, 5R)-5-(((6- Amino-4-Methylpyridin-2-Yl)Methoxy)Methyl)Pyrrolidin-3-Yl) Oxy)Methyl)-4-Methylpyridin-2-Amine, PDB code: 4cx0 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) 38.68 / 2.20
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 57.709, 106.462, 156.159, 90.00, 90.00, 90.00
R / Rfree (%) 15.475 / 20.284

Other elements in 4cx0:

The structure of Structure of Bovine Endothelial Nitric Oxide Synthase Y477A Mutant Heme Domain in Complex with 6-((((3S, 5R)-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 Y477A Mutant Heme Domain in Complex with 6-((((3S, 5R)-5-(((6- Amino-4-Methylpyridin-2-Yl)Methoxy)Methyl)Pyrrolidin-3-Yl) Oxy)Methyl)-4-Methylpyridin-2-Amine (pdb code 4cx0). 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 Y477A Mutant Heme Domain in Complex with 6-((((3S, 5R)-5-(((6- Amino-4-Methylpyridin-2-Yl)Methoxy)Methyl)Pyrrolidin-3-Yl) Oxy)Methyl)-4-Methylpyridin-2-Amine, PDB code: 4cx0:
Jump to Iron binding site number: 1; 2;

Iron binding site 1 out of 2 in 4cx0

Go back to Iron Binding Sites List in 4cx0
Iron binding site 1 out of 2 in the Structure of Bovine Endothelial Nitric Oxide Synthase Y477A Mutant Heme Domain in Complex with 6-((((3S, 5R)-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 Y477A Mutant Heme Domain in Complex with 6-((((3S, 5R)-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:Fe500

b:26.2
occ:1.00
 FE A:HEM500 0.0 26.2 1.0
ND A:HEM500 1.9 27.6 1.0
NA A:HEM500 2.0 28.9 1.0
NC A:HEM500 2.1 27.2 1.0
NB A:HEM500 2.1 25.8 1.0
SG A:CYS186 2.5 27.1 1.0
C4D A:HEM500 2.9 25.9 1.0
C1D A:HEM500 3.0 26.5 1.0
C1A A:HEM500 3.0 27.5 1.0
C4C A:HEM500 3.0 26.1 1.0
C1B A:HEM500 3.0 24.8 1.0
C4A A:HEM500 3.0 27.0 1.0
C1C A:HEM500 3.0 27.3 1.0
C4B A:HEM500 3.0 28.1 1.0
CHA A:HEM500 3.4 27.8 1.0
CHD A:HEM500 3.4 25.9 1.0
CHC A:HEM500 3.4 26.7 1.0
CHB A:HEM500 3.4 26.4 1.0
CB A:CYS186 3.4 27.3 1.0
C03 A:Q16800 3.9 25.5 1.0
C04 A:Q16800 3.9 25.3 1.0
C07 A:Q16800 4.2 22.4 1.0
C2A A:HEM500 4.2 27.3 1.0
C2D A:HEM500 4.2 27.2 1.0
C3A A:HEM500 4.2 27.0 1.0
C3D A:HEM500 4.2 25.3 1.0
CA A:CYS186 4.2 25.2 1.0
C3C A:HEM500 4.2 26.6 1.0
C2C A:HEM500 4.2 27.5 1.0
C2B A:HEM500 4.3 25.0 1.0
C3B A:HEM500 4.3 27.1 1.0
C02 A:Q16800 4.4 25.3 1.0
C05 A:Q16800 4.4 25.3 1.0
NE1 A:TRP180 4.4 26.4 1.0
C06 A:Q16800 4.8 27.2 1.0
N01 A:Q16800 4.8 23.3 1.0
C A:CYS186 5.0 23.9 1.0
N A:GLY188 5.0 25.4 1.0
N02 A:Q16800 5.0 27.1 1.0

Iron binding site 2 out of 2 in 4cx0

Go back to Iron Binding Sites List in 4cx0
Iron binding site 2 out of 2 in the Structure of Bovine Endothelial Nitric Oxide Synthase Y477A Mutant Heme Domain in Complex with 6-((((3S, 5R)-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 Y477A Mutant Heme Domain in Complex with 6-((((3S, 5R)-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:Fe500

b:27.8
occ:1.00
 FE B:HEM500 0.0 27.8 1.0
ND B:HEM500 1.9 28.2 1.0
NA B:HEM500 2.0 29.2 1.0
NB B:HEM500 2.0 25.9 1.0
NC B:HEM500 2.1 27.4 1.0
SG B:CYS186 2.4 27.7 1.0
C1D B:HEM500 2.9 30.1 1.0
C4D B:HEM500 2.9 27.7 1.0
C1B B:HEM500 3.0 29.6 1.0
C1A B:HEM500 3.0 26.8 1.0
C4B B:HEM500 3.0 29.2 1.0
C4A B:HEM500 3.0 27.4 1.0
C4C B:HEM500 3.0 27.4 1.0
C1C B:HEM500 3.1 28.5 1.0
CHD B:HEM500 3.4 28.3 1.0
CHA B:HEM500 3.4 26.1 1.0
CHB B:HEM500 3.4 28.0 1.0
CHC B:HEM500 3.4 28.2 1.0
CB B:CYS186 3.5 25.7 1.0
C04 B:Q16800 3.8 29.6 1.0
C03 B:Q16800 3.8 27.1 1.0
C07 B:Q16800 4.1 30.4 1.0
C2D B:HEM500 4.2 28.1 1.0
C3D B:HEM500 4.2 28.8 1.0
C2A B:HEM500 4.2 29.9 1.0
CA B:CYS186 4.2 26.8 1.0
C2B B:HEM500 4.2 28.1 1.0
C3A B:HEM500 4.2 29.3 1.0
C3C B:HEM500 4.3 29.2 1.0
C2C B:HEM500 4.3 28.1 1.0
C3B B:HEM500 4.3 28.2 1.0
NE1 B:TRP180 4.3 29.0 1.0
C05 B:Q16800 4.4 29.9 1.0
C02 B:Q16800 4.4 27.2 1.0
N01 B:Q16800 4.9 26.2 1.0
C06 B:Q16800 4.9 29.4 1.0
N B:GLY188 4.9 28.3 1.0
CD1 B:TRP180 5.0 28.5 1.0
C B:CYS186 5.0 24.3 1.0

Reference:

H.Li, J.Jamal, S.L.Delker, C.Plaza, H.Ji, Q.Jing, H.Huang, S.Kang, R.B.Silverman, T.L.Poulos. Mobility of A Conserved Tyrosine Residue Controls Isoform- Dependent Enzyme-Inhibitor Interactions in Nitric Oxide Synthases. Biochemistry V. 53 5272 2014.
ISSN: ISSN 0006-2960
PubMed: 25089924
DOI: 10.1021/BI500561H
Page generated: Mon Aug 5 00:58:34 2024

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