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Iron in PDB 5adk: Structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex with 7-((3-(Dimethylamino)Methyl) Phenoxy)Methyl)Quinolin-2-Amine

Enzymatic activity of Structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex with 7-((3-(Dimethylamino)Methyl) Phenoxy)Methyl)Quinolin-2-Amine

All present enzymatic activity of Structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex with 7-((3-(Dimethylamino)Methyl) Phenoxy)Methyl)Quinolin-2-Amine:
1.14.13.39;

Protein crystallography data

The structure of Structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex with 7-((3-(Dimethylamino)Methyl) Phenoxy)Methyl)Quinolin-2-Amine, PDB code: 5adk 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) 39.190 / 1.80
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 57.962, 106.382, 157.081, 90.00, 90.00, 90.00
R / Rfree (%) 16.4 / 19.34

Other elements in 5adk:

The structure of Structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex with 7-((3-(Dimethylamino)Methyl) Phenoxy)Methyl)Quinolin-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 7-((3-(Dimethylamino)Methyl) Phenoxy)Methyl)Quinolin-2-Amine (pdb code 5adk). 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 7-((3-(Dimethylamino)Methyl) Phenoxy)Methyl)Quinolin-2-Amine, PDB code: 5adk:
Jump to Iron binding site number: 1; 2;

Iron binding site 1 out of 2 in 5adk

Go back to Iron Binding Sites List in 5adk
Iron binding site 1 out of 2 in the Structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex with 7-((3-(Dimethylamino)Methyl) Phenoxy)Methyl)Quinolin-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 7-((3-(Dimethylamino)Methyl) Phenoxy)Methyl)Quinolin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Fe500

b:22.9
occ:1.00
 FE A:HEM500 0.0 22.9 1.0
NB A:HEM500 2.0 22.4 1.0
ND A:HEM500 2.1 23.5 1.0
NC A:HEM500 2.1 22.4 1.0
NA A:HEM500 2.1 25.2 1.0
SG A:CYS186 2.3 21.7 1.0
C1B A:HEM500 3.0 23.0 1.0
C1D A:HEM500 3.1 24.6 1.0
C4C A:HEM500 3.1 21.9 1.0
C4B A:HEM500 3.1 21.2 1.0
C4D A:HEM500 3.1 24.6 1.0
C4A A:HEM500 3.1 22.1 1.0
C1A A:HEM500 3.1 22.0 1.0
C1C A:HEM500 3.1 19.1 1.0
C04 A:7M3800 3.2 25.2 1.0
CB A:CYS186 3.3 20.3 1.0
CHB A:HEM500 3.4 20.2 1.0
CHD A:HEM500 3.4 22.9 1.0
CHA A:HEM500 3.5 22.6 1.0
CHC A:HEM500 3.5 20.1 1.0
C05 A:7M3800 3.7 31.6 1.0
C03 A:7M3800 3.7 30.9 1.0
C06 A:7M3800 4.0 32.6 1.0
CA A:CYS186 4.1 22.3 1.0
C2B A:HEM500 4.3 24.3 1.0
C3B A:HEM500 4.3 21.4 1.0
C2D A:HEM500 4.3 24.6 1.0
NE1 A:TRP180 4.3 24.4 1.0
C3D A:HEM500 4.3 22.1 1.0
C3C A:HEM500 4.3 20.5 1.0
C3A A:HEM500 4.3 23.0 1.0
C2A A:HEM500 4.3 24.2 1.0
C2C A:HEM500 4.4 20.7 1.0
C10 A:7M3800 4.4 32.5 1.0
C02 A:7M3800 4.5 27.4 1.0
N A:GLY188 4.7 20.2 1.0
N01 A:7M3800 4.8 29.4 1.0
C A:CYS186 4.8 23.9 1.0
N A:VAL187 4.9 20.6 1.0
C07 A:7M3800 5.0 36.7 1.0
CD1 A:TRP180 5.0 21.1 1.0

Iron binding site 2 out of 2 in 5adk

Go back to Iron Binding Sites List in 5adk
Iron binding site 2 out of 2 in the Structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex with 7-((3-(Dimethylamino)Methyl) Phenoxy)Methyl)Quinolin-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 7-((3-(Dimethylamino)Methyl) Phenoxy)Methyl)Quinolin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Fe500

b:24.5
occ:1.00
 FE B:HEM500 0.0 24.5 1.0
NC B:HEM500 2.1 22.0 1.0
NA B:HEM500 2.1 23.2 1.0
ND B:HEM500 2.1 25.4 1.0
NB B:HEM500 2.1 25.9 1.0
SG B:CYS186 2.3 22.6 1.0
C1D B:HEM500 3.1 23.3 1.0
C4C B:HEM500 3.1 22.1 1.0
C4A B:HEM500 3.1 22.1 1.0
C1B B:HEM500 3.1 23.7 1.0
C1A B:HEM500 3.1 22.8 1.0
C4D B:HEM500 3.1 26.2 1.0
C4B B:HEM500 3.1 29.1 1.0
C1C B:HEM500 3.1 22.7 1.0
C04 B:7M3800 3.3 24.5 1.0
CB B:CYS186 3.3 23.3 1.0
CHD B:HEM500 3.4 20.5 1.0
CHB B:HEM500 3.5 22.4 1.0
CHA B:HEM500 3.5 22.8 1.0
CHC B:HEM500 3.5 27.4 1.0
C05 B:7M3800 3.7 31.6 1.0
C03 B:7M3800 3.8 32.6 1.0
C06 B:7M3800 4.0 39.5 1.0
CA B:CYS186 4.1 24.5 1.0
C2D B:HEM500 4.3 25.0 1.0
C3C B:HEM500 4.3 24.3 1.0
C2B B:HEM500 4.3 24.5 1.0
C3A B:HEM500 4.3 23.7 1.0
C3D B:HEM500 4.3 23.1 1.0
NE1 B:TRP180 4.3 24.3 1.0
C2A B:HEM500 4.3 25.0 1.0
C2C B:HEM500 4.4 27.0 1.0
C3B B:HEM500 4.4 26.1 1.0
C10 B:7M3800 4.5 34.7 1.0
C02 B:7M3800 4.6 29.1 1.0
N B:GLY188 4.8 25.6 1.0
C B:CYS186 4.8 22.7 1.0
N01 B:7M3800 4.9 31.9 1.0
N B:VAL187 4.9 22.0 1.0
C07 B:7M3800 4.9 40.5 1.0
CD1 B:TRP180 5.0 22.0 1.0

Reference:

M.A.Cinelli, H.Li, A.V.Pensa, S.Kang, L.J.Roman, P.Martasek, T.L.Poulos, R.B.Silverman. Phenyl Ether- and Aniline-Containing 2-Aminoquinolines As Potent and Selective Inhibitors of Neuronal Nitric Oxide Synthase. J.Med.Chem. V. 58 8694 2015.
ISSN: ISSN 0022-2623
PubMed: 26469213
DOI: 10.1021/ACS.JMEDCHEM.5B01330
Page generated: Mon Aug 5 19:32:29 2024

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