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Iron in PDB 4cx2: Structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex with 6-(5-(((3R,4R)-4-((6-Amino-4- Methylpyridin-2-Yl)Methyl)Pyrrolidin-3-Yl)Oxy)Pentyl)-4- Methylpyridin-2-Amine

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

All present enzymatic activity of Structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex with 6-(5-(((3R,4R)-4-((6-Amino-4- Methylpyridin-2-Yl)Methyl)Pyrrolidin-3-Yl)Oxy)Pentyl)-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-(5-(((3R,4R)-4-((6-Amino-4- Methylpyridin-2-Yl)Methyl)Pyrrolidin-3-Yl)Oxy)Pentyl)-4- Methylpyridin-2-Amine, PDB code: 4cx2 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) 88.13 / 2.04
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 57.876, 106.572, 156.760, 90.00, 90.00, 90.00
R / Rfree (%) 16.258 / 20.122

Other elements in 4cx2:

The structure of Structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex with 6-(5-(((3R,4R)-4-((6-Amino-4- Methylpyridin-2-Yl)Methyl)Pyrrolidin-3-Yl)Oxy)Pentyl)-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-(5-(((3R,4R)-4-((6-Amino-4- Methylpyridin-2-Yl)Methyl)Pyrrolidin-3-Yl)Oxy)Pentyl)-4- Methylpyridin-2-Amine (pdb code 4cx2). 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-(5-(((3R,4R)-4-((6-Amino-4- Methylpyridin-2-Yl)Methyl)Pyrrolidin-3-Yl)Oxy)Pentyl)-4- Methylpyridin-2-Amine, PDB code: 4cx2:
Jump to Iron binding site number: 1; 2;

Iron binding site 1 out of 2 in 4cx2

Go back to Iron Binding Sites List in 4cx2
Iron binding site 1 out of 2 in the Structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex with 6-(5-(((3R,4R)-4-((6-Amino-4- Methylpyridin-2-Yl)Methyl)Pyrrolidin-3-Yl)Oxy)Pentyl)-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-(5-(((3R,4R)-4-((6-Amino-4- Methylpyridin-2-Yl)Methyl)Pyrrolidin-3-Yl)Oxy)Pentyl)-4- Methylpyridin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Fe500

b:29.0
occ:1.00
 FE A:HEM500 0.0 29.0 1.0
NC A:HEM500 2.0 28.1 1.0
NA A:HEM500 2.0 29.1 1.0
ND A:HEM500 2.1 27.9 1.0
NB A:HEM500 2.1 30.3 1.0
SG A:CYS186 2.3 29.2 1.0
C4C A:HEM500 3.0 27.8 1.0
C4A A:HEM500 3.1 27.6 1.0
C1D A:HEM500 3.1 28.7 1.0
C1A A:HEM500 3.1 27.2 1.0
C1C A:HEM500 3.1 26.8 1.0
C4B A:HEM500 3.1 29.7 1.0
C4D A:HEM500 3.2 27.9 1.0
C1B A:HEM500 3.2 28.8 1.0
CB A:CYS186 3.3 28.1 1.0
CHD A:HEM500 3.4 28.7 1.0
CHB A:HEM500 3.5 28.4 1.0
CHC A:HEM500 3.5 28.8 1.0
CHA A:HEM500 3.5 26.8 1.0
C23 A:HW1800 4.0 28.4 1.0
CA A:CYS186 4.0 27.0 1.0
C24 A:HW1800 4.2 28.2 1.0
NE1 A:TRP180 4.3 26.8 1.0
C27 A:HW1800 4.3 27.7 1.0
C3C A:HEM500 4.3 27.9 1.0
C2A A:HEM500 4.4 28.4 1.0
C3A A:HEM500 4.4 28.5 1.0
C2C A:HEM500 4.4 27.5 1.0
C2D A:HEM500 4.4 28.8 1.0
C3D A:HEM500 4.5 28.4 1.0
C3B A:HEM500 4.5 29.1 1.0
C2B A:HEM500 4.5 28.8 1.0
C22 A:HW1800 4.7 28.7 1.0
N A:GLY188 4.7 28.5 1.0
C A:CYS186 4.8 27.2 1.0
CD1 A:TRP180 4.9 27.2 1.0
N A:VAL187 4.9 26.9 1.0
C25 A:HW1800 5.0 28.8 1.0

Iron binding site 2 out of 2 in 4cx2

Go back to Iron Binding Sites List in 4cx2
Iron binding site 2 out of 2 in the Structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex with 6-(5-(((3R,4R)-4-((6-Amino-4- Methylpyridin-2-Yl)Methyl)Pyrrolidin-3-Yl)Oxy)Pentyl)-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-(5-(((3R,4R)-4-((6-Amino-4- Methylpyridin-2-Yl)Methyl)Pyrrolidin-3-Yl)Oxy)Pentyl)-4- Methylpyridin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Fe500

b:30.2
occ:1.00
 FE B:HEM500 0.0 30.2 1.0
NA B:HEM500 2.0 29.7 1.0
NC B:HEM500 2.0 28.0 1.0
ND B:HEM500 2.1 29.7 1.0
NB B:HEM500 2.1 29.7 1.0
SG B:CYS186 2.3 28.4 1.0
C4C B:HEM500 3.1 29.3 1.0
C4A B:HEM500 3.1 27.4 1.0
C1D B:HEM500 3.1 29.7 1.0
C1A B:HEM500 3.1 28.2 1.0
C1C B:HEM500 3.1 29.5 1.0
C4B B:HEM500 3.1 30.8 1.0
C1B B:HEM500 3.1 29.1 1.0
C4D B:HEM500 3.2 30.2 1.0
CB B:CYS186 3.3 27.7 1.0
CHD B:HEM500 3.4 30.0 1.0
CHB B:HEM500 3.5 29.8 1.0
CHC B:HEM500 3.5 29.9 1.0
CHA B:HEM500 3.6 28.0 1.0
C23 B:HW1800 4.0 31.5 1.0
CA B:CYS186 4.1 27.7 1.0
C24 B:HW1800 4.2 32.7 1.0
C27 B:HW1800 4.3 30.6 1.0
NE1 B:TRP180 4.3 30.8 1.0
C3C B:HEM500 4.3 30.3 1.0
C3A B:HEM500 4.4 28.5 1.0
C2A B:HEM500 4.4 29.1 1.0
C2C B:HEM500 4.4 29.4 1.0
C3B B:HEM500 4.4 29.8 1.0
C2D B:HEM500 4.5 30.2 1.0
C3D B:HEM500 4.5 30.3 1.0
C2B B:HEM500 4.5 29.9 1.0
C22 B:HW1800 4.6 31.6 1.0
N B:GLY188 4.7 30.3 1.0
C B:CYS186 4.8 26.6 1.0
CD1 B:TRP180 4.9 30.1 1.0
N B:VAL187 5.0 27.7 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 00:58:43 2024

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