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Iron in PDB 4cap: Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 7-(2-(3-(3-Fluorophenyl(Propylamino)Methyl) )Quinolin-2-Amine

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

All present enzymatic activity of Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 7-(2-(3-(3-Fluorophenyl(Propylamino)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-(2-(3-(3-Fluorophenyl(Propylamino)Methyl) )Quinolin-2-Amine, PDB code: 4cap 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) 92.19 / 2.06
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 51.769, 110.827, 165.206, 90.00, 90.00, 90.00
R / Rfree (%) 18.466 / 23.486

Other elements in 4cap:

The structure of Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 7-(2-(3-(3-Fluorophenyl(Propylamino)Methyl) )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-(2-(3-(3-Fluorophenyl(Propylamino)Methyl) )Quinolin-2-Amine (pdb code 4cap). 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-(2-(3-(3-Fluorophenyl(Propylamino)Methyl) )Quinolin-2-Amine, PDB code: 4cap:
Jump to Iron binding site number: 1; 2;

Iron binding site 1 out of 2 in 4cap

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

b:36.5
occ:1.00
 FE A:HEM750 0.0 36.5 1.0
NC A:HEM750 2.0 34.9 1.0
NA A:HEM750 2.0 40.7 1.0
ND A:HEM750 2.1 34.5 1.0
NB A:HEM750 2.1 36.9 1.0
SG A:CYS415 2.2 35.6 1.0
C4C A:HEM750 3.1 34.9 1.0
C1D A:HEM750 3.1 37.6 1.0
C4A A:HEM750 3.1 38.8 1.0
C1C A:HEM750 3.1 34.6 1.0
C4B A:HEM750 3.1 35.6 1.0
C1B A:HEM750 3.1 38.6 1.0
C4D A:HEM750 3.1 39.4 1.0
C04 A:ML6800 3.2 36.2 1.0
C1A A:HEM750 3.2 37.5 1.0
CB A:CYS415 3.4 32.6 1.0
CHD A:HEM750 3.4 36.6 1.0
CHB A:HEM750 3.4 35.0 1.0
C03 A:ML6800 3.4 36.8 1.0
CHC A:HEM750 3.5 35.6 1.0
CHA A:HEM750 3.7 37.8 1.0
C05 A:ML6800 4.0 37.7 1.0
CA A:CYS415 4.1 32.3 1.0
NE1 A:TRP409 4.3 37.6 1.0
C3C A:HEM750 4.3 38.9 1.0
C3A A:HEM750 4.4 38.9 1.0
C3D A:HEM750 4.4 38.0 1.0
C2C A:HEM750 4.4 39.0 1.0
C2D A:HEM750 4.4 36.5 1.0
C2A A:HEM750 4.4 40.9 1.0
C3B A:HEM750 4.4 39.8 1.0
C02 A:ML6800 4.5 42.0 1.0
C06 A:ML6800 4.5 40.5 1.0
C2B A:HEM750 4.5 38.2 1.0
N A:GLY417 4.8 37.0 1.0
C A:CYS415 4.8 38.4 1.0
C10 A:ML6800 4.9 41.5 1.0
CD1 A:TRP409 4.9 37.1 1.0
N A:VAL416 4.9 34.5 1.0

Iron binding site 2 out of 2 in 4cap

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

b:34.6
occ:1.00
 FE B:HEM750 0.0 34.6 1.0
NC B:HEM750 2.0 41.2 1.0
NA B:HEM750 2.0 41.5 1.0
NB B:HEM750 2.1 37.9 1.0
ND B:HEM750 2.1 36.3 1.0
SG B:CYS415 2.4 35.7 1.0
C4C B:HEM750 3.1 36.6 1.0
C4A B:HEM750 3.1 35.6 1.0
C04 B:ML6800 3.1 37.2 1.0
C1D B:HEM750 3.1 35.2 1.0
C4B B:HEM750 3.1 44.4 1.0
C1B B:HEM750 3.1 39.9 1.0
C1A B:HEM750 3.1 35.0 1.0
C1C B:HEM750 3.1 35.8 1.0
C4D B:HEM750 3.2 37.5 1.0
C03 B:ML6800 3.4 39.9 1.0
CHD B:HEM750 3.4 34.4 1.0
CB B:CYS415 3.4 34.8 1.0
CHB B:HEM750 3.5 37.8 1.0
CHC B:HEM750 3.5 41.2 1.0
CHA B:HEM750 3.6 34.3 1.0
C05 B:ML6800 3.9 44.2 1.0
CA B:CYS415 4.2 35.3 1.0
C3A B:HEM750 4.3 35.9 1.0
C3C B:HEM750 4.3 36.1 1.0
C2A B:HEM750 4.4 39.1 1.0
C06 B:ML6800 4.4 43.8 1.0
NE1 B:TRP409 4.4 31.0 1.0
C02 B:ML6800 4.4 40.6 1.0
C2C B:HEM750 4.4 40.1 1.0
C3B B:HEM750 4.4 45.8 1.0
C2D B:HEM750 4.5 41.0 1.0
C2B B:HEM750 4.5 44.3 1.0
C3D B:HEM750 4.5 41.8 1.0
N B:GLY417 4.7 39.6 1.0
C10 B:ML6800 4.8 44.3 1.0
C B:CYS415 4.8 34.3 1.0
N B:VAL416 4.9 36.2 1.0
N01 B:ML6800 5.0 39.0 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 00:22:24 2024

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