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Iron in PDB 3n6c: Structure of Endothelial Nitric Oxide Synthase H373S Single Mutant Heme Domain Complexed with 4-(2-(6-(2-(6-Amino-4-Methylpyridin-2-Yl) Ethyl)Pyridin-2-Yl)Ethyl)-6-Methylpyridin-2-Amine

Enzymatic activity of Structure of Endothelial Nitric Oxide Synthase H373S Single Mutant Heme Domain Complexed with 4-(2-(6-(2-(6-Amino-4-Methylpyridin-2-Yl) Ethyl)Pyridin-2-Yl)Ethyl)-6-Methylpyridin-2-Amine

All present enzymatic activity of Structure of Endothelial Nitric Oxide Synthase H373S Single Mutant Heme Domain Complexed with 4-(2-(6-(2-(6-Amino-4-Methylpyridin-2-Yl) Ethyl)Pyridin-2-Yl)Ethyl)-6-Methylpyridin-2-Amine:
1.14.13.39;

Protein crystallography data

The structure of Structure of Endothelial Nitric Oxide Synthase H373S Single Mutant Heme Domain Complexed with 4-(2-(6-(2-(6-Amino-4-Methylpyridin-2-Yl) Ethyl)Pyridin-2-Yl)Ethyl)-6-Methylpyridin-2-Amine, PDB code: 3n6c was solved by S.L.Delker, H.Li, T.L.Poulos, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 39.80 / 3.06
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 58.142, 105.691, 159.211, 90.00, 90.00, 90.00
R / Rfree (%) 23.3 / 33.2

Other elements in 3n6c:

The structure of Structure of Endothelial Nitric Oxide Synthase H373S Single Mutant Heme Domain Complexed with 4-(2-(6-(2-(6-Amino-4-Methylpyridin-2-Yl) Ethyl)Pyridin-2-Yl)Ethyl)-6-Methylpyridin-2-Amine also contains other interesting chemical elements:

Arsenic (As) 2 atoms
Zinc (Zn) 1 atom

Iron Binding Sites:

The binding sites of Iron atom in the Structure of Endothelial Nitric Oxide Synthase H373S Single Mutant Heme Domain Complexed with 4-(2-(6-(2-(6-Amino-4-Methylpyridin-2-Yl) Ethyl)Pyridin-2-Yl)Ethyl)-6-Methylpyridin-2-Amine (pdb code 3n6c). 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 Endothelial Nitric Oxide Synthase H373S Single Mutant Heme Domain Complexed with 4-(2-(6-(2-(6-Amino-4-Methylpyridin-2-Yl) Ethyl)Pyridin-2-Yl)Ethyl)-6-Methylpyridin-2-Amine, PDB code: 3n6c:
Jump to Iron binding site number: 1; 2;

Iron binding site 1 out of 2 in 3n6c

Go back to Iron Binding Sites List in 3n6c
Iron binding site 1 out of 2 in the Structure of Endothelial Nitric Oxide Synthase H373S Single Mutant Heme Domain Complexed with 4-(2-(6-(2-(6-Amino-4-Methylpyridin-2-Yl) Ethyl)Pyridin-2-Yl)Ethyl)-6-Methylpyridin-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 Endothelial Nitric Oxide Synthase H373S Single Mutant Heme Domain Complexed with 4-(2-(6-(2-(6-Amino-4-Methylpyridin-2-Yl) Ethyl)Pyridin-2-Yl)Ethyl)-6-Methylpyridin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Fe500

b:48.3
occ:1.00
 FE A:HEM500 0.0 48.3 1.0
NC A:HEM500 1.9 46.6 1.0
NA A:HEM500 2.0 48.8 1.0
ND A:HEM500 2.1 48.6 1.0
NB A:HEM500 2.1 48.2 1.0
SG A:CYS186 2.3 39.2 1.0
C1C A:HEM500 2.9 46.9 1.0
C4C A:HEM500 3.0 46.4 1.0
C1A A:HEM500 3.0 49.9 1.0
C4A A:HEM500 3.0 49.2 1.0
C4D A:HEM500 3.1 50.0 1.0
C4B A:HEM500 3.1 48.2 1.0
C1D A:HEM500 3.1 48.6 1.0
C1B A:HEM500 3.1 47.7 1.0
CB A:CYS186 3.3 39.4 1.0
CHC A:HEM500 3.4 48.2 1.0
CHA A:HEM500 3.4 50.5 1.0
CHD A:HEM500 3.4 47.4 1.0
CHB A:HEM500 3.5 48.5 1.0
C2C A:HEM500 4.2 46.2 1.0
C3C A:HEM500 4.2 45.5 1.0
C2A A:HEM500 4.2 50.5 1.0
C3A A:HEM500 4.2 49.6 1.0
C5 A:XFM800 4.3 62.4 1.0
CA A:CYS186 4.3 39.4 1.0
C3D A:HEM500 4.3 51.4 1.0
C3B A:HEM500 4.3 47.1 1.0
C2D A:HEM500 4.3 50.1 1.0
C2B A:HEM500 4.4 47.0 1.0
NE1 A:TRP180 4.4 40.0 1.0
C4 A:XFM800 4.5 63.0 1.0
C6 A:XFM800 4.6 62.5 1.0
C14 A:XFM800 4.7 73.9 1.0
C25 A:XFM800 4.8 63.9 1.0
C3 A:XFM800 4.9 63.9 1.0

Iron binding site 2 out of 2 in 3n6c

Go back to Iron Binding Sites List in 3n6c
Iron binding site 2 out of 2 in the Structure of Endothelial Nitric Oxide Synthase H373S Single Mutant Heme Domain Complexed with 4-(2-(6-(2-(6-Amino-4-Methylpyridin-2-Yl) Ethyl)Pyridin-2-Yl)Ethyl)-6-Methylpyridin-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 Endothelial Nitric Oxide Synthase H373S Single Mutant Heme Domain Complexed with 4-(2-(6-(2-(6-Amino-4-Methylpyridin-2-Yl) Ethyl)Pyridin-2-Yl)Ethyl)-6-Methylpyridin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Fe500

b:48.2
occ:1.00
 FE B:HEM500 0.0 48.2 1.0
NA B:HEM500 1.9 48.6 1.0
NC B:HEM500 2.0 46.3 1.0
ND B:HEM500 2.0 48.4 1.0
NB B:HEM500 2.1 47.3 1.0
SG B:CYS186 2.8 44.7 1.0
C1A B:HEM500 2.9 50.1 1.0
C4A B:HEM500 2.9 49.8 1.0
C1C B:HEM500 3.0 46.6 1.0
C4D B:HEM500 3.0 50.4 1.0
C4C B:HEM500 3.0 46.4 1.0
C1D B:HEM500 3.0 48.9 1.0
C4B B:HEM500 3.1 47.2 1.0
C1B B:HEM500 3.1 47.8 1.0
CHA B:HEM500 3.3 50.1 1.0
CHB B:HEM500 3.4 48.7 1.0
CHD B:HEM500 3.4 47.4 1.0
CHC B:HEM500 3.4 47.0 1.0
CB B:CYS186 3.7 44.6 1.0
C5 B:XFM800 4.0 68.9 1.0
C2A B:HEM500 4.1 51.2 1.0
C3A B:HEM500 4.1 50.5 1.0
C2C B:HEM500 4.3 46.8 1.0
C4 B:XFM800 4.3 68.8 1.0
C3C B:HEM500 4.3 46.6 1.0
C2D B:HEM500 4.3 50.6 1.0
C3D B:HEM500 4.3 52.2 1.0
C3B B:HEM500 4.3 47.1 1.0
C2B B:HEM500 4.3 47.8 1.0
CA B:CYS186 4.3 44.5 1.0
C25 B:XFM800 4.4 68.6 1.0
NE1 B:TRP180 4.4 45.3 1.0
C6 B:XFM800 4.6 69.2 1.0
N B:GLY188 5.0 45.1 1.0
C B:CYS186 5.0 44.7 1.0
C3 B:XFM800 5.0 69.6 1.0
C14 B:XFM800 5.0 77.8 1.0

Reference:

S.L.Delker, F.Xue, H.Li, J.Jamal, R.B.Silverman, T.L.Poulos. Role of Zinc in Isoform-Selective Inhibitor Binding to Neuronal Nitric Oxide Synthase . Biochemistry V. 49 10803 2010.
ISSN: ISSN 0006-2960
PubMed: 21138269
DOI: 10.1021/BI1013479
Page generated: Sun Aug 4 16:17:09 2024

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