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Iron in PDB 3n5t: Structure of Endothelial Nitric Oxide Synthase Heme Domain Complexed with 6,6'-(2,2'-(Pyridine-3,5-Diyl)Bis(Ethane-2,1-Diyl))Bis(4- Methylpyridin-2-Amine)

Enzymatic activity of Structure of Endothelial Nitric Oxide Synthase Heme Domain Complexed with 6,6'-(2,2'-(Pyridine-3,5-Diyl)Bis(Ethane-2,1-Diyl))Bis(4- Methylpyridin-2-Amine)

All present enzymatic activity of Structure of Endothelial Nitric Oxide Synthase Heme Domain Complexed with 6,6'-(2,2'-(Pyridine-3,5-Diyl)Bis(Ethane-2,1-Diyl))Bis(4- Methylpyridin-2-Amine):
1.14.13.39;

Protein crystallography data

The structure of Structure of Endothelial Nitric Oxide Synthase Heme Domain Complexed with 6,6'-(2,2'-(Pyridine-3,5-Diyl)Bis(Ethane-2,1-Diyl))Bis(4- Methylpyridin-2-Amine), PDB code: 3n5t 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) 42.82 / 2.52
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 58.120, 106.744, 157.382, 90.00, 90.00, 90.00
R / Rfree (%) 18.6 / 24.8

Other elements in 3n5t:

The structure of Structure of Endothelial Nitric Oxide Synthase Heme Domain Complexed with 6,6'-(2,2'-(Pyridine-3,5-Diyl)Bis(Ethane-2,1-Diyl))Bis(4- 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 Heme Domain Complexed with 6,6'-(2,2'-(Pyridine-3,5-Diyl)Bis(Ethane-2,1-Diyl))Bis(4- Methylpyridin-2-Amine) (pdb code 3n5t). 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 6,6'-(2,2'-(Pyridine-3,5-Diyl)Bis(Ethane-2,1-Diyl))Bis(4- Methylpyridin-2-Amine), PDB code: 3n5t:
Jump to Iron binding site number: 1; 2;

Iron binding site 1 out of 2 in 3n5t

Go back to Iron Binding Sites List in 3n5t
Iron binding site 1 out of 2 in the Structure of Endothelial Nitric Oxide Synthase Heme Domain Complexed with 6,6'-(2,2'-(Pyridine-3,5-Diyl)Bis(Ethane-2,1-Diyl))Bis(4- 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 6,6'-(2,2'-(Pyridine-3,5-Diyl)Bis(Ethane-2,1-Diyl))Bis(4- Methylpyridin-2-Amine) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Fe500

b:32.5
occ:1.00
 FE A:HEM500 0.0 32.5 1.0
NC A:HEM500 2.0 32.1 1.0
NB A:HEM500 2.0 31.0 1.0
ND A:HEM500 2.1 32.8 1.0
NA A:HEM500 2.1 32.5 1.0
SG A:CYS186 2.3 30.6 1.0
C4C A:HEM500 3.0 32.5 1.0
C1D A:HEM500 3.0 32.4 1.0
C1B A:HEM500 3.0 32.3 1.0
C4A A:HEM500 3.1 31.4 1.0
C4D A:HEM500 3.1 35.0 1.0
C4B A:HEM500 3.1 33.6 1.0
C1A A:HEM500 3.1 33.2 1.0
C1C A:HEM500 3.1 32.0 1.0
CHD A:HEM500 3.3 32.2 1.0
CB A:CYS186 3.4 31.0 1.0
CHB A:HEM500 3.4 31.9 1.0
CHA A:HEM500 3.5 33.8 1.0
CHC A:HEM500 3.5 33.9 1.0
C03 A:XFJ800 4.0 36.1 1.0
C04 A:XFJ800 4.0 36.3 1.0
CA A:CYS186 4.1 30.9 1.0
C3C A:HEM500 4.2 33.4 1.0
C2D A:HEM500 4.2 35.3 1.0
C2B A:HEM500 4.3 32.4 1.0
C3D A:HEM500 4.3 35.6 1.0
C3B A:HEM500 4.3 32.7 1.0
C2C A:HEM500 4.3 32.9 1.0
C3A A:HEM500 4.3 32.1 1.0
C2A A:HEM500 4.3 33.5 1.0
C07 A:XFJ800 4.4 31.3 1.0
NE1 A:TRP180 4.4 31.2 1.0
C02 A:XFJ800 4.4 37.6 1.0
C05 A:XFJ800 4.5 36.6 1.0
C A:CYS186 4.8 31.2 1.0
N01 A:XFJ800 4.8 38.1 1.0
N A:GLY188 4.9 31.7 1.0
C06 A:XFJ800 4.9 38.8 1.0
N A:VAL187 5.0 30.5 1.0
CD1 A:TRP180 5.0 33.0 1.0

Iron binding site 2 out of 2 in 3n5t

Go back to Iron Binding Sites List in 3n5t
Iron binding site 2 out of 2 in the Structure of Endothelial Nitric Oxide Synthase Heme Domain Complexed with 6,6'-(2,2'-(Pyridine-3,5-Diyl)Bis(Ethane-2,1-Diyl))Bis(4- 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 6,6'-(2,2'-(Pyridine-3,5-Diyl)Bis(Ethane-2,1-Diyl))Bis(4- Methylpyridin-2-Amine) within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Fe500

b:32.3
occ:1.00
 FE B:HEM500 0.0 32.3 1.0
NB B:HEM500 2.0 26.0 1.0
NC B:HEM500 2.0 27.3 1.0
NA B:HEM500 2.0 28.2 1.0
ND B:HEM500 2.1 29.4 1.0
SG B:CYS186 2.4 29.6 1.0
C4B B:HEM500 3.0 28.0 1.0
C1C B:HEM500 3.0 29.4 1.0
C1B B:HEM500 3.0 25.4 1.0
C4A B:HEM500 3.1 28.1 1.0
C4C B:HEM500 3.1 28.3 1.0
C1D B:HEM500 3.1 29.8 1.0
C4D B:HEM500 3.1 33.0 1.0
C1A B:HEM500 3.1 30.5 1.0
CHC B:HEM500 3.4 28.3 1.0
CHB B:HEM500 3.4 27.3 1.0
CHD B:HEM500 3.4 28.5 1.0
CHA B:HEM500 3.4 30.9 1.0
CB B:CYS186 3.5 29.8 1.0
C04 B:XFJ800 4.0 41.6 1.0
C03 B:XFJ800 4.0 40.6 1.0
C07 B:XFJ800 4.1 42.6 1.0
NE1 B:TRP180 4.2 33.4 1.0
CA B:CYS186 4.2 29.6 1.0
C3B B:HEM500 4.2 24.9 1.0
C2B B:HEM500 4.2 23.8 1.0
C2C B:HEM500 4.3 30.1 1.0
C3C B:HEM500 4.3 29.5 1.0
C3A B:HEM500 4.3 28.5 1.0
C2A B:HEM500 4.3 30.0 1.0
C2D B:HEM500 4.3 32.0 1.0
C3D B:HEM500 4.3 33.6 1.0
C05 B:XFJ800 4.4 42.0 1.0
C02 B:XFJ800 4.6 40.8 1.0
N B:GLY188 4.8 31.6 1.0
CD1 B:TRP180 4.9 33.5 1.0
C B:CYS186 4.9 30.0 1.0
C06 B:XFJ800 4.9 43.0 1.0
N01 B:XFJ800 5.0 41.8 1.0
N B:VAL187 5.0 30.8 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 16:14:48 2024

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