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Iron in PDB 7s3x: Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 7-((3-(((Pyridin-2-Ylmethyl)Amino)Methyl)Phenoxy)Methyl) Quinolin-2-Amine

Enzymatic activity of Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 7-((3-(((Pyridin-2-Ylmethyl)Amino)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-(((Pyridin-2-Ylmethyl)Amino)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-(((Pyridin-2-Ylmethyl)Amino)Methyl)Phenoxy)Methyl) Quinolin-2-Amine, PDB code: 7s3x 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) 49.37 / 1.95
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 51.78, 111.36, 163.8, 90, 90, 90
R / Rfree (%) 19.8 / 24.4

Other elements in 7s3x:

The structure of Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 7-((3-(((Pyridin-2-Ylmethyl)Amino)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-(((Pyridin-2-Ylmethyl)Amino)Methyl)Phenoxy)Methyl) Quinolin-2-Amine (pdb code 7s3x). 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-(((Pyridin-2-Ylmethyl)Amino)Methyl)Phenoxy)Methyl) Quinolin-2-Amine, PDB code: 7s3x:
Jump to Iron binding site number: 1; 2;

Iron binding site 1 out of 2 in 7s3x

Go back to Iron Binding Sites List in 7s3x
Iron binding site 1 out of 2 in the Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 7-((3-(((Pyridin-2-Ylmethyl)Amino)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-(((Pyridin-2-Ylmethyl)Amino)Methyl)Phenoxy)Methyl) Quinolin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Fe801

b:33.2
occ:1.00
 FE A:HEM801 0.0 33.2 1.0
ND A:HEM801 2.0 30.0 1.0
NC A:HEM801 2.1 26.4 1.0
NB A:HEM801 2.1 38.4 1.0
NA A:HEM801 2.2 33.2 1.0
SG A:CYS415 2.4 33.4 1.0
C1D A:HEM801 3.0 34.9 1.0
C4D A:HEM801 3.0 41.5 1.0
C4C A:HEM801 3.1 25.7 1.0
C1C A:HEM801 3.1 25.4 1.0
C4B A:HEM801 3.1 38.4 1.0
C1B A:HEM801 3.1 35.3 1.0
C1A A:HEM801 3.2 31.6 1.0
C4A A:HEM801 3.2 30.0 1.0
CB A:CYS415 3.3 34.9 1.0
CHC A:HEM801 3.4 34.9 1.0
C04 A:88H803 3.4 32.1 1.0
CHD A:HEM801 3.4 30.2 1.0
CHA A:HEM801 3.5 35.2 1.0
CHB A:HEM801 3.5 32.6 1.0
C05 A:88H803 3.7 34.1 1.0
C03 A:88H803 3.9 35.6 1.0
C06 A:88H803 4.0 35.5 1.0
CA A:CYS415 4.0 30.8 1.0
C3D A:HEM801 4.2 39.5 1.0
C2D A:HEM801 4.2 35.9 1.0
C3C A:HEM801 4.3 37.8 1.0
C3B A:HEM801 4.3 34.4 1.0
C2C A:HEM801 4.3 36.8 1.0
C2B A:HEM801 4.3 31.9 1.0
NE1 A:TRP409 4.3 34.1 1.0
C2A A:HEM801 4.4 48.1 1.0
C10 A:88H803 4.4 41.7 1.0
C3A A:HEM801 4.4 40.3 1.0
C02 A:88H803 4.6 39.4 1.0
N A:GLY417 4.7 35.8 1.0
C A:CYS415 4.8 31.5 1.0
N01 A:88H803 4.8 37.8 1.0
C07 A:88H803 4.9 37.3 1.0
N A:VAL416 4.9 39.5 1.0
CD1 A:TRP409 5.0 34.4 1.0

Iron binding site 2 out of 2 in 7s3x

Go back to Iron Binding Sites List in 7s3x
Iron binding site 2 out of 2 in the Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 7-((3-(((Pyridin-2-Ylmethyl)Amino)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-(((Pyridin-2-Ylmethyl)Amino)Methyl)Phenoxy)Methyl) Quinolin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Fe801

b:28.8
occ:1.00
 FE B:HEM801 0.0 28.8 1.0
ND B:HEM801 2.0 23.1 1.0
NB B:HEM801 2.0 22.5 1.0
NC B:HEM801 2.1 30.0 1.0
NA B:HEM801 2.1 29.5 1.0
SG B:CYS415 2.3 34.1 1.0
C1D B:HEM801 3.0 32.7 1.0
C4C B:HEM801 3.0 24.5 1.0
C4B B:HEM801 3.1 37.9 1.0
C4D B:HEM801 3.1 30.3 1.0
C1C B:HEM801 3.1 28.5 1.0
C1B B:HEM801 3.1 34.7 1.0
C1A B:HEM801 3.1 36.0 1.0
C4A B:HEM801 3.1 20.0 1.0
CHD B:HEM801 3.4 37.8 1.0
CB B:CYS415 3.4 34.1 1.0
CHC B:HEM801 3.4 32.2 1.0
C04 B:88H803 3.4 36.0 1.0
CHA B:HEM801 3.5 33.3 1.0
CHB B:HEM801 3.5 29.8 1.0
C05 B:88H803 3.6 34.5 1.0
C06 B:88H803 3.8 37.0 1.0
C03 B:88H803 4.0 36.0 1.0
CA B:CYS415 4.1 27.9 1.0
C2D B:HEM801 4.2 25.4 1.0
C3D B:HEM801 4.3 31.4 1.0
C3B B:HEM801 4.3 35.2 1.0
C3C B:HEM801 4.3 29.9 1.0
C2B B:HEM801 4.3 34.5 1.0
C10 B:88H803 4.3 36.1 1.0
C2C B:HEM801 4.3 32.2 1.0
C2A B:HEM801 4.3 43.2 1.0
C3A B:HEM801 4.3 37.2 1.0
NE1 B:TRP409 4.3 26.2 1.0
C07 B:88H803 4.6 40.0 1.0
N B:GLY417 4.7 41.6 1.0
C02 B:88H803 4.7 33.9 1.0
N01 B:88H803 4.8 28.0 1.0
C B:CYS415 4.8 28.6 1.0
N B:VAL416 4.9 29.6 1.0
CD1 B:TRP409 5.0 31.0 1.0

Reference:

M.C.Lewis, P.M.Weerawarna, H.Li, V.Murarka, R.B.Silverman, T.L.Poulos. Selective Anti-Mrsa Inhibitors Targetting Bacterial Nitric Oxide Synthase To Be Published.
Page generated: Thu Aug 7 05:24:28 2025

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