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Iron in PDB 4cwv: Structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex with 4-Methyl-6-(((3R,4R)-4-((5-(Pyridin- 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-(Pyridin- 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-(Pyridin- 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-(Pyridin- 2-Yl)Pentyl)Oxy)Pyrrolidin-3-Yl)Methyl)Pyridin-2-Amine, PDB code: 4cwv 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) 39.36 / 2.34
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 58.292, 106.731, 156.938, 90.00, 90.00, 90.00
R / Rfree (%) 17.716 / 22.429

Other elements in 4cwv:

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

Iron binding site 1 out of 2 in 4cwv

Go back to Iron Binding Sites List in 4cwv
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-(Pyridin- 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-(Pyridin- 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:33.0
occ:1.00
FE A:HEM500 0.0 33.0 1.0
NC A:HEM500 1.9 29.8 1.0
NB A:HEM500 2.0 28.2 1.0
NA A:HEM500 2.0 30.8 1.0
ND A:HEM500 2.0 29.1 1.0
SG A:CYS186 2.5 37.8 1.0
C4C A:HEM500 2.9 31.4 1.0
C1B A:HEM500 3.0 29.2 1.0
C1D A:HEM500 3.0 29.3 1.0
C4A A:HEM500 3.0 32.2 1.0
C1C A:HEM500 3.0 29.8 1.0
C1A A:HEM500 3.1 32.9 1.0
C4B A:HEM500 3.1 30.8 1.0
C4D A:HEM500 3.1 30.1 1.0
CHD A:HEM500 3.3 28.1 1.0
CHB A:HEM500 3.4 30.8 1.0
CB A:CYS186 3.4 34.4 1.0
CHA A:HEM500 3.5 31.1 1.0
CHC A:HEM500 3.5 30.2 1.0
C24 A:HW8800 3.7 38.7 1.0
C23 A:HW8800 3.7 37.0 1.0
C3C A:HEM500 4.1 32.4 1.0
CA A:CYS186 4.2 33.6 1.0
C2C A:HEM500 4.2 28.5 1.0
C2B A:HEM500 4.2 30.8 1.0
C3A A:HEM500 4.3 33.8 1.0
C2A A:HEM500 4.3 35.4 1.0
C2D A:HEM500 4.3 30.5 1.0
C3B A:HEM500 4.3 31.3 1.0
C3D A:HEM500 4.3 32.5 1.0
C25 A:HW8800 4.4 38.4 1.0
NE1 A:TRP180 4.4 31.4 1.0
C22 A:HW8800 4.5 34.9 1.0
N A:GLY188 4.9 33.9 1.0
C A:CYS186 4.9 34.1 1.0
C26 A:HW8800 5.0 40.1 1.0
N A:VAL187 5.0 33.5 1.0

Iron binding site 2 out of 2 in 4cwv

Go back to Iron Binding Sites List in 4cwv
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-(Pyridin- 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-(Pyridin- 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:35.0
occ:1.00
FE B:HEM500 0.0 35.0 1.0
NB B:HEM500 1.9 34.9 1.0
NC B:HEM500 2.0 37.4 1.0
ND B:HEM500 2.0 35.9 1.0
NA B:HEM500 2.1 36.0 1.0
SG B:CYS186 2.4 34.7 1.0
C4B B:HEM500 2.9 38.2 1.0
C1B B:HEM500 3.0 35.5 1.0
C1C B:HEM500 3.0 38.9 1.0
C1A B:HEM500 3.1 37.2 1.0
C4D B:HEM500 3.1 37.7 1.0
C4C B:HEM500 3.1 38.4 1.0
C1D B:HEM500 3.1 38.8 1.0
C4A B:HEM500 3.1 37.2 1.0
CHC B:HEM500 3.4 36.7 1.0
CHB B:HEM500 3.4 36.7 1.0
CHA B:HEM500 3.4 37.1 1.0
CHD B:HEM500 3.5 37.1 1.0
CB B:CYS186 3.5 35.0 1.0
C24 B:HW8800 3.5 41.4 1.0
C23 B:HW8800 3.6 43.2 1.0
C3B B:HEM500 4.2 36.2 1.0
C2B B:HEM500 4.2 34.9 1.0
NE1 B:TRP180 4.3 37.4 1.0
CA B:CYS186 4.3 34.5 1.0
C2A B:HEM500 4.3 37.1 1.0
C2C B:HEM500 4.3 38.5 1.0
C3C B:HEM500 4.3 37.6 1.0
C3A B:HEM500 4.3 38.2 1.0
C3D B:HEM500 4.3 37.8 1.0
C2D B:HEM500 4.3 37.1 1.0
C25 B:HW8800 4.3 44.1 1.0
C22 B:HW8800 4.4 42.6 1.0
N B:GLY188 4.7 34.7 1.0
C B:CYS186 4.9 34.3 1.0
CD1 B:TRP180 5.0 38.0 1.0
N B:VAL187 5.0 34.5 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: Sun Dec 13 15:30:47 2020

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