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Iron in PDB 5ad7: Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 7-((3-(Methylamino)Methyl)Phenoxy)Methyl) Quinolin-2-Amine

Enzymatic activity of Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 7-((3-(Methylamino)Methyl)Phenoxy)Methyl) Quinolin-2-Amine

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

Protein crystallography data

The structure of Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 7-((3-(Methylamino)Methyl)Phenoxy)Methyl) Quinolin-2-Amine, PDB code: 5ad7 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) 82.430 / 1.95
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 51.990, 112.190, 164.860, 90.00, 90.00, 90.00
R / Rfree (%) 18.69 / 23.01

Other elements in 5ad7:

The structure of Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 7-((3-(Methylamino)Methyl)Phenoxy)Methyl) Quinolin-2-Amine also contains other interesting chemical elements:

Zinc (Zn) 1 atom

Iron Binding Sites:

The binding sites of Iron atom in the Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 7-((3-(Methylamino)Methyl)Phenoxy)Methyl) Quinolin-2-Amine (pdb code 5ad7). 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 Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 7-((3-(Methylamino)Methyl)Phenoxy)Methyl) Quinolin-2-Amine, PDB code: 5ad7:
Jump to Iron binding site number: 1; 2;

Iron binding site 1 out of 2 in 5ad7

Go back to Iron Binding Sites List in 5ad7
Iron binding site 1 out of 2 in the Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 7-((3-(Methylamino)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 Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 7-((3-(Methylamino)Methyl)Phenoxy)Methyl) Quinolin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Fe750

b:25.6
occ:1.00
 FE A:HEM750 0.0 25.6 1.0
ND A:HEM750 2.1 24.6 1.0
NA A:HEM750 2.1 30.4 1.0
NC A:HEM750 2.1 18.3 1.0
NB A:HEM750 2.1 27.6 1.0
SG A:CYS415 2.5 25.9 1.0
C4D A:HEM750 3.1 29.4 1.0
C4A A:HEM750 3.1 24.0 1.0
C1D A:HEM750 3.1 31.0 1.0
C1A A:HEM750 3.1 21.8 1.0
C1B A:HEM750 3.1 25.0 1.0
C4C A:HEM750 3.1 26.9 1.0
C1C A:HEM750 3.2 24.7 1.0
C4B A:HEM750 3.2 28.3 1.0
CB A:CYS415 3.3 20.4 1.0
C04 A:M85800 3.3 29.2 1.0
CHB A:HEM750 3.4 22.7 1.0
CHA A:HEM750 3.4 23.0 1.0
CHD A:HEM750 3.5 27.7 1.0
CHC A:HEM750 3.5 21.5 1.0
C05 A:M85800 3.7 33.3 1.0
C06 A:M85800 3.9 33.3 1.0
C03 A:M85800 3.9 32.8 1.0
CA A:CYS415 4.1 23.1 1.0
C3D A:HEM750 4.3 29.6 1.0
C2D A:HEM750 4.3 28.2 1.0
C3A A:HEM750 4.3 28.2 1.0
C2A A:HEM750 4.3 33.0 1.0
C2B A:HEM750 4.3 26.6 1.0
C3C A:HEM750 4.4 28.4 1.0
C2C A:HEM750 4.4 30.3 1.0
C3B A:HEM750 4.4 29.8 1.0
C10 A:M85800 4.4 34.5 1.0
NE1 A:TRP409 4.5 28.0 1.0
C02 A:M85800 4.6 32.4 1.0
C07 A:M85800 4.8 35.8 1.0
N A:GLY417 4.8 29.8 1.0
C A:CYS415 4.8 23.0 1.0
N01 A:M85800 4.8 29.6 1.0
N A:VAL416 4.9 26.8 1.0

Iron binding site 2 out of 2 in 5ad7

Go back to Iron Binding Sites List in 5ad7
Iron binding site 2 out of 2 in the Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 7-((3-(Methylamino)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 Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 7-((3-(Methylamino)Methyl)Phenoxy)Methyl) Quinolin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Fe750

b:25.8
occ:1.00
 FE B:HEM750 0.0 25.8 1.0
ND B:HEM750 2.1 20.7 1.0
NB B:HEM750 2.1 20.9 1.0
NC B:HEM750 2.1 23.8 1.0
NA B:HEM750 2.1 26.6 1.0
SG B:CYS415 2.5 25.0 1.0
C4D B:HEM750 3.1 26.8 1.0
C1D B:HEM750 3.1 32.4 1.0
C1A B:HEM750 3.1 26.7 1.0
C4C B:HEM750 3.1 30.0 1.0
C4B B:HEM750 3.1 29.8 1.0
C1C B:HEM750 3.1 23.2 1.0
C4A B:HEM750 3.1 23.1 1.0
C1B B:HEM750 3.1 28.9 1.0
C04 B:M85800 3.3 35.6 1.0
CB B:CYS415 3.4 20.4 1.0
CHA B:HEM750 3.4 23.1 1.0
CHD B:HEM750 3.4 31.8 1.0
CHC B:HEM750 3.5 26.9 1.0
CHB B:HEM750 3.5 25.9 1.0
C05 B:M85800 3.6 33.9 1.0
C03 B:M85800 3.9 35.6 1.0
C06 B:M85800 3.9 39.7 1.0
CA B:CYS415 4.2 23.3 1.0
C3D B:HEM750 4.3 32.3 1.0
C2D B:HEM750 4.3 29.1 1.0
C2A B:HEM750 4.3 35.7 1.0
C3A B:HEM750 4.3 29.1 1.0
C3C B:HEM750 4.3 22.9 1.0
C3B B:HEM750 4.3 29.3 1.0
C2C B:HEM750 4.3 19.2 1.0
C2B B:HEM750 4.3 29.2 1.0
NE1 B:TRP409 4.3 24.5 1.0
C10 B:M85800 4.4 37.0 1.0
C02 B:M85800 4.6 35.1 1.0
N B:GLY417 4.8 29.2 1.0
N01 B:M85800 4.8 35.0 1.0
C07 B:M85800 4.9 44.5 1.0
C B:CYS415 4.9 23.5 1.0
N B:VAL416 4.9 21.6 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 18:54:50 2024

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