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Iron in PDB 7s3y: Structure Ofrat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 7-((3-(2-(6-Aminopyridin-2-Yl)Ethyl)Phenoxy)Methyl)Quinolin-2- Amine

Enzymatic activity of Structure Ofrat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 7-((3-(2-(6-Aminopyridin-2-Yl)Ethyl)Phenoxy)Methyl)Quinolin-2- Amine

All present enzymatic activity of Structure Ofrat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 7-((3-(2-(6-Aminopyridin-2-Yl)Ethyl)Phenoxy)Methyl)Quinolin-2- Amine:
1.14.13.39;

Protein crystallography data

The structure of Structure Ofrat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 7-((3-(2-(6-Aminopyridin-2-Yl)Ethyl)Phenoxy)Methyl)Quinolin-2- Amine, PDB code: 7s3y 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) 48.89 / 2.08
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 51.43, 110.381, 163.58, 90, 90, 90
R / Rfree (%) 19 / 23.4

Other elements in 7s3y:

The structure of Structure Ofrat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 7-((3-(2-(6-Aminopyridin-2-Yl)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 Ofrat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 7-((3-(2-(6-Aminopyridin-2-Yl)Ethyl)Phenoxy)Methyl)Quinolin-2- Amine (pdb code 7s3y). 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 Ofrat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 7-((3-(2-(6-Aminopyridin-2-Yl)Ethyl)Phenoxy)Methyl)Quinolin-2- Amine, PDB code: 7s3y:
Jump to Iron binding site number: 1; 2;

Iron binding site 1 out of 2 in 7s3y

Go back to Iron Binding Sites List in 7s3y
Iron binding site 1 out of 2 in the Structure Ofrat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 7-((3-(2-(6-Aminopyridin-2-Yl)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 Ofrat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 7-((3-(2-(6-Aminopyridin-2-Yl)Ethyl)Phenoxy)Methyl)Quinolin-2- Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Fe801

b:33.5
occ:1.00
 FE A:HEM801 0.0 33.5 1.0
ND A:HEM801 2.0 30.1 1.0
NB A:HEM801 2.1 35.9 1.0
NC A:HEM801 2.1 31.7 1.0
NA A:HEM801 2.2 36.4 1.0
SG A:CYS415 2.4 34.9 1.0
C1D A:HEM801 3.0 41.8 1.0
C1B A:HEM801 3.1 40.8 1.0
C4B A:HEM801 3.1 41.1 1.0
C4C A:HEM801 3.1 29.3 1.0
C4D A:HEM801 3.1 35.1 1.0
C1C A:HEM801 3.1 28.7 1.0
C4A A:HEM801 3.1 30.4 1.0
C1A A:HEM801 3.2 30.6 1.0
CB A:CYS415 3.3 35.5 1.0
CHD A:HEM801 3.4 36.1 1.0
CHB A:HEM801 3.4 33.9 1.0
CHC A:HEM801 3.4 41.5 1.0
CHA A:HEM801 3.5 34.3 1.0
CA A:CYS415 4.1 28.6 1.0
C2B A:HEM801 4.3 39.3 1.0
C2D A:HEM801 4.3 42.7 1.0
C3B A:HEM801 4.3 42.5 1.0
C3D A:HEM801 4.3 37.3 1.0
C3C A:HEM801 4.3 38.0 1.0
C2C A:HEM801 4.3 39.9 1.0
C3A A:HEM801 4.4 39.9 1.0
NE1 A:TRP409 4.4 36.5 1.0
C03 A:V5G803 4.4 35.0 1.0
C2A A:HEM801 4.4 45.1 1.0
C04 A:V5G803 4.4 43.2 1.0
C10 A:V5G803 4.8 43.2 1.0
C02 A:V5G803 4.8 36.3 1.0
C A:CYS415 4.8 29.6 1.0
N A:GLY417 4.8 35.5 1.0
C05 A:V5G803 4.8 47.1 1.0
N A:VAL416 4.9 34.4 1.0

Iron binding site 2 out of 2 in 7s3y

Go back to Iron Binding Sites List in 7s3y
Iron binding site 2 out of 2 in the Structure Ofrat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 7-((3-(2-(6-Aminopyridin-2-Yl)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 Ofrat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 7-((3-(2-(6-Aminopyridin-2-Yl)Ethyl)Phenoxy)Methyl)Quinolin-2- Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Fe801

b:29.1
occ:1.00
 FE B:HEM801 0.0 29.1 1.0
ND B:HEM801 2.0 24.6 1.0
NB B:HEM801 2.0 27.2 1.0
NC B:HEM801 2.1 30.5 1.0
NA B:HEM801 2.1 42.6 1.0
SG B:CYS415 2.3 29.7 1.0
C1D B:HEM801 3.0 33.6 1.0
C1B B:HEM801 3.0 39.0 1.0
C4D B:HEM801 3.1 32.4 1.0
C4C B:HEM801 3.1 33.9 1.0
C4B B:HEM801 3.1 36.4 1.0
C4A B:HEM801 3.1 32.4 1.0
C1C B:HEM801 3.1 29.1 1.0
C1A B:HEM801 3.1 38.2 1.0
CB B:CYS415 3.3 23.4 1.0
CHD B:HEM801 3.4 40.6 1.0
CHB B:HEM801 3.4 37.2 1.0
CHC B:HEM801 3.5 31.8 1.0
CHA B:HEM801 3.5 29.2 1.0
CA B:CYS415 4.1 27.0 1.0
C2D B:HEM801 4.2 32.8 1.0
C2B B:HEM801 4.3 35.5 1.0
C3D B:HEM801 4.3 33.8 1.0
NE1 B:TRP409 4.3 22.3 1.0
C3B B:HEM801 4.3 35.2 1.0
C3A B:HEM801 4.3 39.0 1.0
C3C B:HEM801 4.3 34.3 1.0
C2A B:HEM801 4.3 48.2 1.0
C2C B:HEM801 4.4 28.1 1.0
C03 B:V5G803 4.4 43.3 1.0
C04 B:V5G803 4.5 37.2 1.0
C10 B:V5G803 4.6 28.1 1.0
N B:GLY417 4.7 37.0 1.0
C B:CYS415 4.8 26.9 1.0
C02 B:V5G803 4.8 38.6 1.0
N B:VAL416 4.9 31.6 1.0
CD1 B:TRP409 4.9 31.0 1.0
C05 B:V5G803 5.0 44.0 1.0
CA B:GLY417 5.0 33.9 1.0

Reference:

M.C.Lewis, P.M.Weerawarna, H.Li, V.Murarka, R.B.Silverman, T.L.Poulos. Selective Anti-Mrsa Inhibitors Targeting Bacterial Nitric Oxide Synthase To Be Published.
Page generated: Fri Aug 9 00:19:25 2024

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