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

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

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

Protein crystallography data

The structure of Structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex with 4-Methyl-6-(((3R,4R)-4-((5-(4- Methylpyridin-2-Yl)Pentyl)Oxy)Pyrrolidin-3-Yl)Methyl) Pyridin-2-Amine, PDB code: 4cww 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) 42.73 / 2.16
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 57.986, 106.787, 156.839, 90.00, 90.00, 90.00
R / Rfree (%) 17.145 / 21.197

Other elements in 4cww:

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

Iron binding site 1 out of 2 in 4cww

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

b:27.9
occ:1.00
 FE A:HEM500 0.0 27.9 1.0
NC A:HEM500 2.0 26.9 1.0
NB A:HEM500 2.0 24.5 1.0
ND A:HEM500 2.0 26.2 1.0
NA A:HEM500 2.1 26.5 1.0
SG A:CYS186 2.5 30.4 1.0
C4C A:HEM500 3.0 28.2 1.0
C1C A:HEM500 3.0 25.9 1.0
C1B A:HEM500 3.1 24.2 1.0
C1D A:HEM500 3.1 27.8 1.0
C4B A:HEM500 3.1 27.1 1.0
C4D A:HEM500 3.1 27.3 1.0
C4A A:HEM500 3.1 25.1 1.0
C1A A:HEM500 3.1 26.1 1.0
CHD A:HEM500 3.4 28.3 1.0
CHB A:HEM500 3.4 25.7 1.0
CHC A:HEM500 3.4 24.2 1.0
CHA A:HEM500 3.5 24.6 1.0
CB A:CYS186 3.5 28.0 1.0
C23 A:HW9800 3.9 32.8 1.0
C24 A:HW9800 4.1 32.2 1.0
C27 A:HW9800 4.2 29.6 1.0
C3C A:HEM500 4.2 27.4 1.0
CA A:CYS186 4.2 26.8 1.0
C2C A:HEM500 4.2 26.6 1.0
C3B A:HEM500 4.3 24.6 1.0
C2B A:HEM500 4.3 26.4 1.0
C3A A:HEM500 4.3 26.9 1.0
C2A A:HEM500 4.3 27.0 1.0
C3D A:HEM500 4.3 25.3 1.0
NE1 A:TRP180 4.3 26.4 1.0
C2D A:HEM500 4.3 26.8 1.0
C22 A:HW9800 4.5 32.8 1.0
C25 A:HW9800 4.8 32.4 1.0
N A:GLY188 4.9 27.7 1.0
CD1 A:TRP180 4.9 27.5 1.0
C A:CYS186 5.0 27.2 1.0

Iron binding site 2 out of 2 in 4cww

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

b:29.9
occ:1.00
 FE B:HEM500 0.0 29.9 1.0
NB B:HEM500 2.0 27.4 1.0
NA B:HEM500 2.0 30.9 1.0
NC B:HEM500 2.0 25.3 1.0
ND B:HEM500 2.0 28.8 1.0
SG B:CYS186 2.4 30.9 1.0
C1A B:HEM500 3.0 30.2 1.0
C4B B:HEM500 3.0 28.2 1.0
C1C B:HEM500 3.0 26.9 1.0
C4D B:HEM500 3.0 30.3 1.0
C4C B:HEM500 3.1 26.5 1.0
C4A B:HEM500 3.1 29.9 1.0
C1B B:HEM500 3.1 29.0 1.0
C1D B:HEM500 3.1 30.8 1.0
CHA B:HEM500 3.4 30.3 1.0
CHC B:HEM500 3.4 29.4 1.0
CHB B:HEM500 3.4 29.1 1.0
CHD B:HEM500 3.4 28.9 1.0
CB B:CYS186 3.5 29.2 1.0
C23 B:HW9800 3.8 32.7 1.0
C24 B:HW9800 4.0 33.1 1.0
C27 B:HW9800 4.1 31.1 1.0
CA B:CYS186 4.2 28.6 1.0
C2A B:HEM500 4.2 30.6 1.0
C3A B:HEM500 4.3 29.9 1.0
C3B B:HEM500 4.3 28.3 1.0
C3C B:HEM500 4.3 26.8 1.0
C2C B:HEM500 4.3 27.3 1.0
C2B B:HEM500 4.3 28.7 1.0
C3D B:HEM500 4.3 30.4 1.0
NE1 B:TRP180 4.3 28.4 1.0
C2D B:HEM500 4.4 29.6 1.0
C22 B:HW9800 4.6 28.5 1.0
N B:GLY188 4.8 28.8 1.0
C25 B:HW9800 4.9 31.8 1.0
C B:CYS186 4.9 28.6 1.0
CD1 B:TRP180 4.9 30.5 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: Tue Aug 5 09:39:05 2025

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