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Iron in PDB 7s40: Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 7-((3-((((6-Aminopyridin-2-Yl)Methyl)Amino)Methyl)Phenoxy) Methyl)Quinolin-2-Amine

Enzymatic activity of Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 7-((3-((((6-Aminopyridin-2-Yl)Methyl)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-((((6-Aminopyridin-2-Yl)Methyl)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-((((6-Aminopyridin-2-Yl)Methyl)Amino)Methyl)Phenoxy) Methyl)Quinolin-2-Amine, PDB code: 7s40 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) 39.10 / 1.80
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 52.034, 111.349, 164.768, 90, 90, 90
R / Rfree (%) 19.2 / 22.9

Other elements in 7s40:

The structure of Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 7-((3-((((6-Aminopyridin-2-Yl)Methyl)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-((((6-Aminopyridin-2-Yl)Methyl)Amino)Methyl)Phenoxy) Methyl)Quinolin-2-Amine (pdb code 7s40). 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-((((6-Aminopyridin-2-Yl)Methyl)Amino)Methyl)Phenoxy) Methyl)Quinolin-2-Amine, PDB code: 7s40:
Jump to Iron binding site number: 1; 2;

Iron binding site 1 out of 2 in 7s40

Go back to Iron Binding Sites List in 7s40
Iron binding site 1 out of 2 in the Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 7-((3-((((6-Aminopyridin-2-Yl)Methyl)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-((((6-Aminopyridin-2-Yl)Methyl)Amino)Methyl)Phenoxy) Methyl)Quinolin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Fe801

b:41.2
occ:1.00
 FE A:HEM801 0.0 41.2 1.0
ND A:HEM801 2.0 38.0 1.0
NC A:HEM801 2.1 35.5 1.0
NB A:HEM801 2.1 45.0 1.0
NA A:HEM801 2.1 42.2 1.0
SG A:CYS415 2.3 40.1 1.0
C1D A:HEM801 3.0 45.7 1.0
C4D A:HEM801 3.1 43.7 1.0
C1C A:HEM801 3.1 35.1 1.0
C4C A:HEM801 3.1 42.3 1.0
C1B A:HEM801 3.1 46.7 1.0
C4B A:HEM801 3.1 52.4 1.0
C4A A:HEM801 3.1 51.0 1.0
C1A A:HEM801 3.1 45.6 1.0
CB A:CYS415 3.4 37.0 1.0
CHD A:HEM801 3.4 46.2 1.0
CHC A:HEM801 3.5 44.2 1.0
CHB A:HEM801 3.5 51.2 1.0
CHA A:HEM801 3.5 38.1 1.0
C21 A:V54803 3.6 44.9 1.0
C20 A:V54803 3.6 50.4 1.0
C19 A:V54803 3.7 62.3 1.0
CA A:CYS415 4.1 36.3 1.0
C22 A:V54803 4.2 52.3 1.0
C2D A:HEM801 4.2 48.0 1.0
C26 A:V54803 4.2 48.8 1.0
C3D A:HEM801 4.2 47.0 1.0
C2C A:HEM801 4.3 41.3 1.0
C2B A:HEM801 4.3 51.2 1.0
C3C A:HEM801 4.3 37.9 1.0
C3B A:HEM801 4.3 53.4 1.0
C2A A:HEM801 4.4 45.9 1.0
C3A A:HEM801 4.4 47.0 1.0
NE1 A:TRP409 4.4 42.2 1.0
C18 A:V54803 4.4 53.1 1.0
C23 A:V54803 4.7 49.3 1.0
N25 A:V54803 4.7 47.2 1.0
N A:GLY417 4.8 44.4 1.0
C A:CYS415 4.8 39.0 1.0
C27 A:V54803 4.9 45.8 1.0
N A:VAL416 5.0 42.8 1.0
C17 A:V54803 5.0 57.5 1.0

Iron binding site 2 out of 2 in 7s40

Go back to Iron Binding Sites List in 7s40
Iron binding site 2 out of 2 in the Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 7-((3-((((6-Aminopyridin-2-Yl)Methyl)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-((((6-Aminopyridin-2-Yl)Methyl)Amino)Methyl)Phenoxy) Methyl)Quinolin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Fe801

b:40.4
occ:1.00
 FE B:HEM801 0.0 40.4 1.0
NC B:HEM801 2.0 35.4 1.0
ND B:HEM801 2.1 37.2 1.0
NB B:HEM801 2.1 38.9 1.0
NA B:HEM801 2.1 42.2 1.0
SG B:CYS415 2.3 38.1 1.0
C1D B:HEM801 3.0 40.5 1.0
C4C B:HEM801 3.1 38.1 1.0
C1C B:HEM801 3.1 35.4 1.0
C4B B:HEM801 3.1 46.6 1.0
C4D B:HEM801 3.1 43.2 1.0
C1B B:HEM801 3.1 41.6 1.0
C1A B:HEM801 3.1 48.2 1.0
C4A B:HEM801 3.1 43.8 1.0
CB B:CYS415 3.3 34.2 1.0
CHD B:HEM801 3.4 46.1 1.0
CHC B:HEM801 3.4 42.9 1.0
CHB B:HEM801 3.5 41.4 1.0
CHA B:HEM801 3.5 36.5 1.0
C20 B:V54803 3.5 57.1 1.0
C19 B:V54803 3.6 64.3 1.0
C21 B:V54803 3.6 53.0 1.0
C26 B:V54803 4.1 53.1 1.0
CA B:CYS415 4.1 30.2 1.0
C18 B:V54803 4.2 55.1 1.0
C2D B:HEM801 4.3 43.9 1.0
C2C B:HEM801 4.3 31.2 1.0
C3C B:HEM801 4.3 30.9 1.0
C22 B:V54803 4.3 56.1 1.0
C3D B:HEM801 4.3 47.0 1.0
C3B B:HEM801 4.3 47.4 1.0
C2B B:HEM801 4.3 45.5 1.0
C2A B:HEM801 4.4 47.8 1.0
C3A B:HEM801 4.4 43.4 1.0
NE1 B:TRP409 4.4 37.2 1.0
C27 B:V54803 4.7 53.4 1.0
N25 B:V54803 4.7 50.6 1.0
C17 B:V54803 4.7 52.1 1.0
C23 B:V54803 4.8 43.4 1.0
N B:GLY417 4.8 46.7 1.0
C B:CYS415 4.8 36.7 1.0
N B:VAL416 4.9 35.2 1.0

Reference:

M.C.Lewis, P.M.Meerawarna, H.Li, V.Murarka, R.B.Silverman, T.L.Poulos. Selective Anti-Mrsa Inhitors Targeting Bacterial Nitric Oxide Synthase To Be Published.
Page generated: Fri Aug 9 00:20:24 2024

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