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Iron in PDB 5fj3: Structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex with 7-((4-Chloro-3-((Methylamino)Methyl) Phenoxy)Methyl)Quinolin-2-Amine in the Absence of Acetate

Enzymatic activity of Structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex with 7-((4-Chloro-3-((Methylamino)Methyl) Phenoxy)Methyl)Quinolin-2-Amine in the Absence of Acetate

All present enzymatic activity of Structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex with 7-((4-Chloro-3-((Methylamino)Methyl) Phenoxy)Methyl)Quinolin-2-Amine in the Absence of Acetate:
1.14.13.39;

Protein crystallography data

The structure of Structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex with 7-((4-Chloro-3-((Methylamino)Methyl) Phenoxy)Methyl)Quinolin-2-Amine in the Absence of Acetate, PDB code: 5fj3 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) 62.962 / 2.20
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 57.670, 106.360, 156.240, 90.00, 90.00, 90.00
R / Rfree (%) 18.04 / 23.02

Other elements in 5fj3:

The structure of Structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex with 7-((4-Chloro-3-((Methylamino)Methyl) Phenoxy)Methyl)Quinolin-2-Amine in the Absence of Acetate also contains other interesting chemical elements:

Zinc (Zn) 1 atom
Arsenic (As) 2 atoms
Chlorine (Cl) 2 atoms

Iron Binding Sites:

The binding sites of Iron atom in the Structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex with 7-((4-Chloro-3-((Methylamino)Methyl) Phenoxy)Methyl)Quinolin-2-Amine in the Absence of Acetate (pdb code 5fj3). 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-((4-Chloro-3-((Methylamino)Methyl) Phenoxy)Methyl)Quinolin-2-Amine in the Absence of Acetate, PDB code: 5fj3:
Jump to Iron binding site number: 1; 2;

Iron binding site 1 out of 2 in 5fj3

Go back to Iron Binding Sites List in 5fj3
Iron binding site 1 out of 2 in the Structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex with 7-((4-Chloro-3-((Methylamino)Methyl) Phenoxy)Methyl)Quinolin-2-Amine in the Absence of Acetate


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-((4-Chloro-3-((Methylamino)Methyl) Phenoxy)Methyl)Quinolin-2-Amine in the Absence of Acetate within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Fe500

b:35.9
occ:1.00
 FE A:HEM500 0.0 35.9 1.0
ND A:HEM500 2.1 24.9 1.0
NB A:HEM500 2.1 26.0 1.0
NC A:HEM500 2.1 33.2 1.0
NA A:HEM500 2.1 35.9 1.0
SG A:CYS186 2.4 36.1 1.0
C4D A:HEM500 3.0 31.6 1.0
C1D A:HEM500 3.1 28.3 1.0
C4C A:HEM500 3.1 34.5 1.0
C1B A:HEM500 3.1 31.7 1.0
C4B A:HEM500 3.1 30.7 1.0
C1A A:HEM500 3.1 32.0 1.0
C04 A:XEB800 3.1 29.5 1.0
C1C A:HEM500 3.1 28.4 1.0
C4A A:HEM500 3.2 36.4 1.0
CB A:CYS186 3.3 37.5 1.0
CHA A:HEM500 3.4 33.0 1.0
CHD A:HEM500 3.4 32.5 1.0
CHC A:HEM500 3.5 29.7 1.0
CHB A:HEM500 3.5 37.2 1.0
C03 A:XEB800 3.6 34.1 1.0
C05 A:XEB800 3.6 36.1 1.0
C06 A:XEB800 4.0 43.2 1.0
CA A:CYS186 4.1 38.7 1.0
C3D A:HEM500 4.3 34.8 1.0
NE1 A:TRP180 4.3 35.0 1.0
C2D A:HEM500 4.3 30.2 1.0
C2B A:HEM500 4.3 30.5 1.0
C3C A:HEM500 4.3 35.4 1.0
C3B A:HEM500 4.3 33.2 1.0
C2C A:HEM500 4.3 31.4 1.0
C02 A:XEB800 4.4 38.7 1.0
C2A A:HEM500 4.4 37.1 1.0
C3A A:HEM500 4.4 36.2 1.0
C10 A:XEB800 4.4 42.3 1.0
N01 A:XEB800 4.7 38.6 1.0
N A:GLY188 4.7 37.6 1.0
C A:CYS186 4.8 39.6 1.0
CD1 A:TRP180 4.9 35.2 1.0
N A:VAL187 4.9 35.9 1.0

Iron binding site 2 out of 2 in 5fj3

Go back to Iron Binding Sites List in 5fj3
Iron binding site 2 out of 2 in the Structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex with 7-((4-Chloro-3-((Methylamino)Methyl) Phenoxy)Methyl)Quinolin-2-Amine in the Absence of Acetate


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-((4-Chloro-3-((Methylamino)Methyl) Phenoxy)Methyl)Quinolin-2-Amine in the Absence of Acetate within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Fe500

b:40.3
occ:1.00
 FE B:HEM500 0.0 40.3 1.0
ND B:HEM500 2.1 38.0 1.0
NB B:HEM500 2.1 43.0 1.0
NC B:HEM500 2.1 41.7 1.0
NA B:HEM500 2.1 38.0 1.0
SG B:CYS186 2.3 37.9 1.0
C04 B:XEB800 2.9 29.9 1.0
C4D B:HEM500 3.1 41.5 1.0
C1D B:HEM500 3.1 42.3 1.0
C1B B:HEM500 3.1 44.0 1.0
C4B B:HEM500 3.1 47.3 1.0
C4C B:HEM500 3.1 41.1 1.0
C1A B:HEM500 3.1 38.8 1.0
C4A B:HEM500 3.1 39.1 1.0
C1C B:HEM500 3.1 40.2 1.0
CHA B:HEM500 3.4 41.6 1.0
CB B:CYS186 3.4 39.3 1.0
CHD B:HEM500 3.5 43.5 1.0
CHC B:HEM500 3.5 42.6 1.0
CHB B:HEM500 3.5 40.3 1.0
C05 B:XEB800 3.5 43.6 1.0
C03 B:XEB800 3.6 42.1 1.0
C06 B:XEB800 3.7 54.2 1.0
CA B:CYS186 4.2 36.8 1.0
C3D B:HEM500 4.3 40.4 1.0
C2D B:HEM500 4.3 39.5 1.0
C2B B:HEM500 4.3 48.1 1.0
C3B B:HEM500 4.3 47.1 1.0
C2A B:HEM500 4.3 44.5 1.0
C3A B:HEM500 4.3 41.7 1.0
NE1 B:TRP180 4.3 39.9 1.0
C3C B:HEM500 4.4 40.2 1.0
C2C B:HEM500 4.4 41.2 1.0
C10 B:XEB800 4.4 50.2 1.0
C02 B:XEB800 4.5 47.0 1.0
N B:GLY188 4.8 39.6 1.0
C07 B:XEB800 4.8 58.4 1.0
N01 B:XEB800 4.8 52.8 1.0
C B:CYS186 4.9 33.9 1.0
CD1 B:TRP180 5.0 41.7 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: Tue Aug 6 00:58:40 2024

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