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Iron in PDB 3n5p: Structure of Endothelial Nitric Oxide Synthase 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 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 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 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: 3n5p 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) 43.63 / 2.39
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 60.044, 106.099, 158.602, 90.00, 90.00, 90.00
R / Rfree (%) 20.6 / 26

Other elements in 3n5p:

The structure of Structure of Endothelial Nitric Oxide Synthase 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) 2 atoms

Iron Binding Sites:

The binding sites of Iron atom in the Structure of Endothelial Nitric Oxide Synthase 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 3n5p). 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 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: 3n5p:
Jump to Iron binding site number: 1; 2;

Iron binding site 1 out of 2 in 3n5p

Go back to Iron Binding Sites List in 3n5p
Iron binding site 1 out of 2 in the Structure of Endothelial Nitric Oxide Synthase 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 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:33.7
occ:1.00
FE A:HEM500 0.0 33.7 1.0
NC A:HEM500 2.0 28.5 1.0
NA A:HEM500 2.1 31.1 1.0
NB A:HEM500 2.1 26.5 1.0
ND A:HEM500 2.1 29.2 1.0
SG A:CYS186 2.5 33.2 1.0
C4C A:HEM500 3.0 30.6 1.0
C1B A:HEM500 3.1 24.8 1.0
C1D A:HEM500 3.1 28.7 1.0
C4A A:HEM500 3.1 30.2 1.0
C1C A:HEM500 3.1 31.6 1.0
C1A A:HEM500 3.1 33.8 1.0
C4B A:HEM500 3.1 27.6 1.0
C4D A:HEM500 3.1 30.5 1.0
CB A:CYS186 3.2 32.6 1.0
CHD A:HEM500 3.4 29.4 1.0
CHB A:HEM500 3.4 27.2 1.0
CHA A:HEM500 3.5 31.1 1.0
CHC A:HEM500 3.5 29.1 1.0
CA A:CYS186 4.1 31.4 1.0
NE1 A:TRP180 4.2 35.2 1.0
C3C A:HEM500 4.2 31.1 1.0
C2C A:HEM500 4.3 31.4 1.0
C3A A:HEM500 4.3 31.3 1.0
C2B A:HEM500 4.3 24.6 1.0
C2D A:HEM500 4.3 29.3 1.0
C3B A:HEM500 4.3 25.0 1.0
C2A A:HEM500 4.3 33.4 1.0
C3D A:HEM500 4.3 30.4 1.0
C5 A:XFM800 4.4 40.6 1.0
C4 A:XFM800 4.5 41.9 1.0
C25 A:XFM800 4.7 41.1 1.0
C14 A:XFM800 4.7 50.2 1.0
N A:GLY188 4.8 31.6 1.0
C A:CYS186 4.8 31.0 1.0
C6 A:XFM800 4.8 39.0 1.0
CD1 A:TRP180 4.9 34.0 1.0
N A:VAL187 5.0 30.7 1.0

Iron binding site 2 out of 2 in 3n5p

Go back to Iron Binding Sites List in 3n5p
Iron binding site 2 out of 2 in the Structure of Endothelial Nitric Oxide Synthase 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 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:38.1
occ:1.00
FE B:HEM500 0.0 38.1 1.0
NC B:HEM500 2.0 38.2 1.0
NA B:HEM500 2.1 37.3 1.0
ND B:HEM500 2.1 37.2 1.0
NB B:HEM500 2.1 37.4 1.0
SG B:CYS186 2.3 36.6 1.0
C4C B:HEM500 3.0 38.6 1.0
C1D B:HEM500 3.0 37.3 1.0
C1C B:HEM500 3.1 39.2 1.0
C4A B:HEM500 3.1 36.7 1.0
C1A B:HEM500 3.1 38.7 1.0
C1B B:HEM500 3.1 36.4 1.0
C4D B:HEM500 3.1 37.8 1.0
C4B B:HEM500 3.1 36.7 1.0
CB B:CYS186 3.3 34.4 1.0
CHD B:HEM500 3.3 36.5 1.0
CHB B:HEM500 3.4 36.6 1.0
CHA B:HEM500 3.5 38.6 1.0
CHC B:HEM500 3.5 37.2 1.0
CA B:CYS186 4.2 34.1 1.0
NE1 B:TRP180 4.2 39.4 1.0
C3C B:HEM500 4.2 38.5 1.0
C2D B:HEM500 4.3 37.9 1.0
C2C B:HEM500 4.3 38.9 1.0
C2A B:HEM500 4.3 39.6 1.0
C3A B:HEM500 4.3 38.8 1.0
C3D B:HEM500 4.3 39.5 1.0
C2B B:HEM500 4.3 36.3 1.0
C3B B:HEM500 4.3 36.5 1.0
C5 B:XFM800 4.4 37.8 1.0
C4 B:XFM800 4.5 37.5 1.0
C14 B:XFM800 4.7 46.0 1.0
C25 B:XFM800 4.7 38.2 1.0
C6 B:XFM800 4.9 36.0 1.0
CD1 B:TRP180 4.9 39.0 1.0
C B:CYS186 4.9 33.6 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 Dec 13 15:13:17 2020

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