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Iron in PDB 4c3a: Structure of Bovine Endothelial Nitric Oxide Synthase 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 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 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 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: 4c3a 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) 48.30 / 2.20
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 57.721, 106.251, 156.665, 90.00, 90.00, 90.00
R / Rfree (%) 16.55 / 21.184

Other elements in 4c3a:

The structure of Structure of Bovine Endothelial Nitric Oxide Synthase 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 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 4c3a). 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-((((3S, 5R)-5-(((6-Amino-4- Methylpyridin-2-Yl)Methoxy)Methyl)Pyrrolidin-3-Yl)Oxy) Methyl)-4-Methylpyridin-2-Amine, PDB code: 4c3a:
Jump to Iron binding site number: 1; 2;

Iron binding site 1 out of 2 in 4c3a

Go back to Iron Binding Sites List in 4c3a
Iron binding site 1 out of 2 in the Structure of Bovine Endothelial Nitric Oxide Synthase 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 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:34.3
occ:1.00
 FE A:HEM500 0.0 34.3 1.0
ND A:HEM500 1.9 33.3 1.0
NA A:HEM500 2.0 34.2 1.0
NB A:HEM500 2.1 28.8 1.0
NC A:HEM500 2.1 31.4 1.0
SG A:CYS186 2.5 38.9 1.0
C1D A:HEM500 2.9 33.1 1.0
C4D A:HEM500 3.0 33.8 1.0
C1A A:HEM500 3.0 35.6 1.0
C4B A:HEM500 3.0 31.6 1.0
C1B A:HEM500 3.0 30.2 1.0
C4A A:HEM500 3.0 34.3 1.0
C4C A:HEM500 3.0 32.8 1.0
C1C A:HEM500 3.1 30.1 1.0
CHD A:HEM500 3.4 31.7 1.0
CHA A:HEM500 3.4 31.7 1.0
CB A:CYS186 3.4 34.0 1.0
CHC A:HEM500 3.4 30.0 1.0
CHB A:HEM500 3.4 32.2 1.0
C04 A:Q16800 3.9 36.6 1.0
C03 A:Q16800 3.9 34.1 1.0
CA A:CYS186 4.2 35.9 1.0
C07 A:Q16800 4.2 32.0 1.0
C2A A:HEM500 4.2 35.2 1.0
C2D A:HEM500 4.2 32.8 1.0
C3A A:HEM500 4.2 35.2 1.0
C3D A:HEM500 4.2 31.5 1.0
C2B A:HEM500 4.3 31.0 1.0
C2C A:HEM500 4.3 31.5 1.0
C3C A:HEM500 4.3 30.9 1.0
C05 A:Q16800 4.3 34.7 1.0
C3B A:HEM500 4.3 31.1 1.0
NE1 A:TRP180 4.4 32.2 1.0
C02 A:Q16800 4.4 33.4 1.0
C06 A:Q16800 4.7 40.4 1.0
N01 A:Q16800 4.8 35.0 1.0
C A:CYS186 4.9 35.9 1.0
N A:GLY188 4.9 33.2 1.0
CD1 A:TRP180 5.0 32.8 1.0

Iron binding site 2 out of 2 in 4c3a

Go back to Iron Binding Sites List in 4c3a
Iron binding site 2 out of 2 in the Structure of Bovine Endothelial Nitric Oxide Synthase 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 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:37.1
occ:1.00
 FE B:HEM500 0.0 37.1 1.0
ND B:HEM500 1.9 35.4 1.0
NA B:HEM500 2.0 36.1 1.0
NC B:HEM500 2.1 34.5 1.0
NB B:HEM500 2.1 35.1 1.0
SG B:CYS186 2.5 35.5 1.0
C1D B:HEM500 2.9 34.2 1.0
C4D B:HEM500 2.9 35.2 1.0
C4A B:HEM500 3.0 34.0 1.0
C1A B:HEM500 3.0 35.1 1.0
C4C B:HEM500 3.0 33.0 1.0
C1B B:HEM500 3.0 36.0 1.0
C4B B:HEM500 3.1 37.3 1.0
C1C B:HEM500 3.1 36.5 1.0
CHD B:HEM500 3.4 34.6 1.0
CHB B:HEM500 3.4 34.2 1.0
CHA B:HEM500 3.4 32.6 1.0
CHC B:HEM500 3.5 38.0 1.0
CB B:CYS186 3.5 34.4 1.0
C04 B:Q16800 3.8 38.5 1.0
C03 B:Q16800 3.8 35.5 1.0
C07 B:Q16800 4.0 36.0 1.0
C3A B:HEM500 4.2 37.7 1.0
C2D B:HEM500 4.2 35.4 1.0
C2A B:HEM500 4.2 37.3 1.0
CA B:CYS186 4.2 35.5 1.0
C3D B:HEM500 4.2 34.5 1.0
C3C B:HEM500 4.2 36.9 1.0
C2C B:HEM500 4.3 37.4 1.0
C2B B:HEM500 4.3 33.8 1.0
C3B B:HEM500 4.3 34.9 1.0
NE1 B:TRP180 4.4 40.0 1.0
C05 B:Q16800 4.4 37.7 1.0
C02 B:Q16800 4.4 36.6 1.0
C06 B:Q16800 4.9 42.0 1.0
N01 B:Q16800 4.9 35.6 1.0
N B:GLY188 4.9 35.9 1.0
C B:CYS186 5.0 34.3 1.0

Reference:

Q.Jing, H.Li, L.J.Roman, P.Martasek, T.L.Poulos, R.B.Silverman. An Accessible Chiral Linker to Enhance Potency and Selectivity of Neuronal Nitric Oxide Synthase Inhibitors. Acs Med.Chem.Lett. V. 5 56 2014.
ISSN: ISSN 1948-5875
PubMed: 24660051
DOI: 10.1021/ML400381S
Page generated: Mon Aug 5 00:14:31 2024

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