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Iron in PDB 5ad4: Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 7-((3-(2-(Dimethylamino)Ethyl)Phenoxy) Methyl)Quinolin-2-Amine

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

All present enzymatic activity of Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 7-((3-(2-(Dimethylamino)Ethyl)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-(2-(Dimethylamino)Ethyl)Phenoxy) Methyl)Quinolin-2-Amine, PDB code: 5ad4 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) 39.123 / 1.98
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 51.710, 111.760, 164.380, 90.00, 90.00, 90.00
R / Rfree (%) 20.16 / 26.63

Other elements in 5ad4:

The structure of Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 7-((3-(2-(Dimethylamino)Ethyl)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-(2-(Dimethylamino)Ethyl)Phenoxy) Methyl)Quinolin-2-Amine (pdb code 5ad4). 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-(2-(Dimethylamino)Ethyl)Phenoxy) Methyl)Quinolin-2-Amine, PDB code: 5ad4:
Jump to Iron binding site number: 1; 2;

Iron binding site 1 out of 2 in 5ad4

Go back to Iron Binding Sites List in 5ad4
Iron binding site 1 out of 2 in the Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 7-((3-(2-(Dimethylamino)Ethyl)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-(2-(Dimethylamino)Ethyl)Phenoxy) Methyl)Quinolin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Fe750

b:14.4
occ:1.00
 FE A:HEM750 0.0 14.4 1.0
NC A:HEM750 2.1 13.1 1.0
ND A:HEM750 2.1 15.0 1.0
NB A:HEM750 2.1 23.9 1.0
NA A:HEM750 2.1 11.2 1.0
SG A:CYS415 2.3 19.4 1.0
C4C A:HEM750 3.1 17.9 1.0
C1D A:HEM750 3.1 9.8 1.0
C1B A:HEM750 3.1 20.3 1.0
C4D A:HEM750 3.1 16.7 1.0
C1C A:HEM750 3.1 19.6 1.0
C4A A:HEM750 3.1 6.3 1.0
C4B A:HEM750 3.2 19.5 1.0
C1A A:HEM750 3.2 10.2 1.0
CB A:CYS415 3.2 19.7 1.0
CHD A:HEM750 3.4 14.8 1.0
C04 A:6M8800 3.4 18.6 1.0
CHB A:HEM750 3.4 10.8 1.0
CHC A:HEM750 3.5 15.1 1.0
CHA A:HEM750 3.5 14.9 1.0
C05 A:6M8800 3.8 17.9 1.0
C03 A:6M8800 3.9 11.8 1.0
CA A:CYS415 4.0 12.5 1.0
C06 A:6M8800 4.2 18.8 1.0
C2D A:HEM750 4.3 25.8 1.0
C3C A:HEM750 4.3 27.9 1.0
C3D A:HEM750 4.3 26.7 1.0
C2B A:HEM750 4.3 22.1 1.0
C2C A:HEM750 4.3 24.6 1.0
C3B A:HEM750 4.4 30.9 1.0
C3A A:HEM750 4.4 10.8 1.0
C2A A:HEM750 4.4 16.9 1.0
C10 A:6M8800 4.5 17.1 1.0
C02 A:6M8800 4.5 18.4 1.0
NE1 A:TRP409 4.6 12.2 1.0
N01 A:6M8800 4.8 19.4 1.0
C A:CYS415 4.8 18.3 1.0
N A:GLY417 4.9 17.7 1.0
N A:VAL416 4.9 16.7 1.0

Iron binding site 2 out of 2 in 5ad4

Go back to Iron Binding Sites List in 5ad4
Iron binding site 2 out of 2 in the Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 7-((3-(2-(Dimethylamino)Ethyl)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-(2-(Dimethylamino)Ethyl)Phenoxy) Methyl)Quinolin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Fe750

b:13.0
occ:1.00
 FE B:HEM750 0.0 13.0 1.0
NB B:HEM750 2.1 16.1 1.0
NA B:HEM750 2.1 25.8 1.0
NC B:HEM750 2.1 10.7 1.0
ND B:HEM750 2.1 4.6 1.0
SG B:CYS415 2.3 22.3 1.0
C4D B:HEM750 3.1 10.2 1.0
C1B B:HEM750 3.1 13.8 1.0
C4B B:HEM750 3.1 31.3 1.0
C1C B:HEM750 3.1 15.0 1.0
C1A B:HEM750 3.1 23.2 1.0
C4A B:HEM750 3.1 9.1 1.0
C1D B:HEM750 3.1 12.7 1.0
C4C B:HEM750 3.1 16.2 1.0
CB B:CYS415 3.4 12.5 1.0
CHC B:HEM750 3.4 25.9 1.0
C04 B:6M8800 3.4 23.9 1.0
CHA B:HEM750 3.4 13.8 1.0
CHB B:HEM750 3.5 14.6 1.0
CHD B:HEM750 3.5 19.1 1.0
C05 B:6M8800 3.7 28.1 1.0
C03 B:6M8800 3.8 19.8 1.0
C06 B:6M8800 4.1 41.3 1.0
CA B:CYS415 4.1 12.1 1.0
C10 B:6M8800 4.3 31.5 1.0
C2B B:HEM750 4.3 14.5 1.0
C3B B:HEM750 4.3 26.1 1.0
C3D B:HEM750 4.3 10.2 1.0
C2A B:HEM750 4.3 25.5 1.0
C3A B:HEM750 4.3 23.7 1.0
C2C B:HEM750 4.3 17.8 1.0
C02 B:6M8800 4.3 19.7 1.0
C2D B:HEM750 4.3 7.6 1.0
C3C B:HEM750 4.3 14.1 1.0
NE1 B:TRP409 4.4 7.3 1.0
N01 B:6M8800 4.5 16.7 1.0
N B:GLY417 4.8 13.9 1.0
C B:CYS415 4.8 13.7 1.0
N B:VAL416 4.9 12.2 1.0
C07 B:6M8800 5.0 43.3 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 18:50:54 2024

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