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Iron in PDB 4cdt: Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 7-((3-Fluorophenethylamino)Ethyl)Quinolin- 2-Amine

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

All present enzymatic activity of Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 7-((3-Fluorophenethylamino)Ethyl)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-Fluorophenethylamino)Ethyl)Quinolin- 2-Amine, PDB code: 4cdt 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) 92.65 / 2.00
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 52.370, 111.820, 165.450, 90.00, 90.00, 90.00
R / Rfree (%) 19.59 / 24.69

Other elements in 4cdt:

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

Fluorine (F) 2 atoms
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-Fluorophenethylamino)Ethyl)Quinolin- 2-Amine (pdb code 4cdt). 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-Fluorophenethylamino)Ethyl)Quinolin- 2-Amine, PDB code: 4cdt:
Jump to Iron binding site number: 1; 2;

Iron binding site 1 out of 2 in 4cdt

Go back to Iron Binding Sites List in 4cdt
Iron binding site 1 out of 2 in the Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 7-((3-Fluorophenethylamino)Ethyl)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-Fluorophenethylamino)Ethyl)Quinolin- 2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Fe750

b:30.4
occ:1.00
 FE A:HEM750 0.0 30.4 1.0
ND A:HEM750 1.9 30.5 1.0
NA A:HEM750 2.0 33.0 1.0
NC A:HEM750 2.1 27.5 1.0
NB A:HEM750 2.1 31.1 1.0
SG A:CYS415 2.4 35.7 1.0
C4D A:HEM750 2.9 34.6 1.0
C1D A:HEM750 2.9 34.2 1.0
C4A A:HEM750 3.0 34.1 1.0
C1A A:HEM750 3.0 30.5 1.0
C4C A:HEM750 3.1 28.7 1.0
C1B A:HEM750 3.1 31.0 1.0
C4B A:HEM750 3.1 31.6 1.0
C1C A:HEM750 3.1 29.3 1.0
C04 A:M48801 3.4 16.1 1.0
CHB A:HEM750 3.4 33.2 1.0
CHD A:HEM750 3.4 30.9 1.0
CHA A:HEM750 3.5 32.3 1.0
CB A:CYS415 3.5 29.6 1.0
CHC A:HEM750 3.5 30.8 1.0
C05 A:M48801 3.7 17.8 1.0
C03 A:M48801 3.9 15.8 1.0
C06 A:M48801 4.0 19.7 1.0
CA A:CYS415 4.1 31.8 1.0
C3D A:HEM750 4.2 33.9 1.0
C2D A:HEM750 4.2 33.6 1.0
C3A A:HEM750 4.2 32.1 1.0
C2A A:HEM750 4.2 33.7 1.0
C3C A:HEM750 4.3 29.0 1.0
C2B A:HEM750 4.3 31.8 1.0
C10 A:M48801 4.3 17.8 1.0
C2C A:HEM750 4.4 29.6 1.0
C3B A:HEM750 4.4 33.6 1.0
C02 A:M48801 4.5 14.9 1.0
NE1 A:TRP409 4.6 30.3 1.0
N01 A:M48801 4.7 15.9 1.0
N A:GLY417 4.8 32.8 1.0
C07 A:M48801 4.9 21.1 1.0
C A:CYS415 4.9 30.6 1.0
N A:VAL416 5.0 31.2 1.0

Iron binding site 2 out of 2 in 4cdt

Go back to Iron Binding Sites List in 4cdt
Iron binding site 2 out of 2 in the Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 7-((3-Fluorophenethylamino)Ethyl)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-Fluorophenethylamino)Ethyl)Quinolin- 2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Fe750

b:30.1
occ:1.00
 FE B:HEM750 0.0 30.1 1.0
ND B:HEM750 1.9 28.7 1.0
NA B:HEM750 2.0 33.4 1.0
NB B:HEM750 2.1 28.8 1.0
NC B:HEM750 2.1 27.9 1.0
SG B:CYS415 2.4 28.8 1.0
C1D B:HEM750 2.9 30.5 1.0
C4D B:HEM750 2.9 33.0 1.0
C1A B:HEM750 3.0 33.1 1.0
C4A B:HEM750 3.0 33.1 1.0
C4B B:HEM750 3.0 28.9 1.0
C1B B:HEM750 3.1 31.5 1.0
C4C B:HEM750 3.1 26.8 1.0
C1C B:HEM750 3.1 25.8 1.0
C04 B:M48801 3.3 24.1 1.0
CB B:CYS415 3.4 24.4 1.0
CHD B:HEM750 3.4 28.6 1.0
CHA B:HEM750 3.4 29.5 1.0
CHB B:HEM750 3.4 31.5 1.0
CHC B:HEM750 3.5 28.0 1.0
C05 B:M48801 3.6 23.9 1.0
C03 B:M48801 3.8 22.2 1.0
C06 B:M48801 3.9 27.0 1.0
C2A B:HEM750 4.1 37.8 1.0
CA B:CYS415 4.1 27.5 1.0
C3A B:HEM750 4.1 35.1 1.0
C2D B:HEM750 4.2 29.1 1.0
C3D B:HEM750 4.2 30.4 1.0
C3C B:HEM750 4.3 26.2 1.0
C3B B:HEM750 4.3 31.0 1.0
C2B B:HEM750 4.3 29.6 1.0
C2C B:HEM750 4.3 26.3 1.0
C10 B:M48801 4.4 23.8 1.0
NE1 B:TRP409 4.5 25.4 1.0
C02 B:M48801 4.5 18.7 1.0
N01 B:M48801 4.8 20.5 1.0
C07 B:M48801 4.8 26.9 1.0
N B:GLY417 4.9 35.4 1.0
C B:CYS415 4.9 28.1 1.0

Reference:

M.A.Cinelli, H.Li, G.Chreifi, P.Martasek, L.J.Roman, T.L.Poulos, R.B.Silverman. Simplified 2-Aminoquinoline-Based Scaffold For Potent and Selective Neuronal Nitric Oxide Synthase Inhibition. J.Med.Chem. V. 57 1513 2014.
ISSN: ISSN 0022-2623
PubMed: 24472039
DOI: 10.1021/JM401838X
Page generated: Mon Aug 5 00:34:58 2024

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