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Iron in PDB 3n6b: Structure of Endothelial Nitric Oxide Synthase H373S Single Mutant 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 H373S Single Mutant 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 H373S Single Mutant 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 H373S Single Mutant Heme Domain Complexed with 6,6'-(2,2'-(Pyridine-3,5-Diyl)Bis(Ethane- 2,1-Diyl))Bis(4-Methylpyridin-2-Amine), PDB code: 3n6b 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) 39.46 / 3.10
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 57.764, 106.549, 157.823, 90.00, 90.00, 90.00
R / Rfree (%) 18.7 / 27.4

Other elements in 3n6b:

The structure of Structure of Endothelial Nitric Oxide Synthase H373S Single Mutant 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 H373S Single Mutant Heme Domain Complexed with 6,6'-(2,2'-(Pyridine-3,5-Diyl)Bis(Ethane- 2,1-Diyl))Bis(4-Methylpyridin-2-Amine) (pdb code 3n6b). 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 6,6'-(2,2'-(Pyridine-3,5-Diyl)Bis(Ethane- 2,1-Diyl))Bis(4-Methylpyridin-2-Amine), PDB code: 3n6b:
Jump to Iron binding site number: 1; 2;

Iron binding site 1 out of 2 in 3n6b

Go back to Iron Binding Sites List in 3n6b
Iron binding site 1 out of 2 in the Structure of Endothelial Nitric Oxide Synthase H373S Single Mutant 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 H373S Single Mutant 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:57.2
occ:1.00
 FE A:HEM500 0.0 57.2 1.0
NA A:HEM500 1.9 57.2 1.0
NC A:HEM500 1.9 55.7 1.0
NB A:HEM500 2.1 57.4 1.0
ND A:HEM500 2.1 56.6 1.0
SG A:CYS186 2.2 60.1 1.0
C4A A:HEM500 2.9 59.5 1.0
C4C A:HEM500 2.9 55.9 1.0
C1A A:HEM500 2.9 58.7 1.0
C1C A:HEM500 3.0 57.2 1.0
C1D A:HEM500 3.1 55.7 1.0
C1B A:HEM500 3.1 56.6 1.0
C4B A:HEM500 3.1 56.6 1.0
C4D A:HEM500 3.2 56.0 1.0
CHD A:HEM500 3.4 55.1 1.0
CHB A:HEM500 3.4 57.3 1.0
CHA A:HEM500 3.4 57.6 1.0
CHC A:HEM500 3.4 57.0 1.0
CB A:CYS186 3.5 58.8 1.0
C04 A:XFJ800 3.6 82.8 1.0
C03 A:XFJ800 3.7 83.4 1.0
C07 A:XFJ800 3.9 82.6 1.0
C05 A:XFJ800 4.1 85.3 1.0
C3A A:HEM500 4.1 61.1 1.0
C2A A:HEM500 4.1 59.8 1.0
C3C A:HEM500 4.1 56.9 1.0
C02 A:XFJ800 4.2 84.8 1.0
C2C A:HEM500 4.2 58.5 1.0
CA A:CYS186 4.3 58.0 1.0
C3B A:HEM500 4.4 55.6 1.0
C2D A:HEM500 4.4 55.3 1.0
C2B A:HEM500 4.4 55.3 1.0
C3D A:HEM500 4.4 55.6 1.0
NE1 A:TRP180 4.5 63.6 1.0
C06 A:XFJ800 4.5 87.8 1.0
N01 A:XFJ800 4.5 86.9 1.0
N A:GLY188 4.7 58.7 1.0
N02 A:XFJ800 4.9 82.0 1.0
C A:CYS186 5.0 57.9 1.0
CA A:GLY188 5.0 60.4 1.0

Iron binding site 2 out of 2 in 3n6b

Go back to Iron Binding Sites List in 3n6b
Iron binding site 2 out of 2 in the Structure of Endothelial Nitric Oxide Synthase H373S Single Mutant 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 H373S Single Mutant 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:54.6
occ:1.00
 FE B:HEM500 0.0 54.6 1.0
NA B:HEM500 1.9 52.0 1.0
NC B:HEM500 2.0 48.8 1.0
ND B:HEM500 2.0 51.5 1.0
NB B:HEM500 2.0 46.4 1.0
SG B:CYS186 2.9 53.1 1.0
C4A B:HEM500 3.0 52.5 1.0
C1A B:HEM500 3.0 53.5 1.0
C4C B:HEM500 3.0 48.8 1.0
C1B B:HEM500 3.0 47.6 1.0
C1C B:HEM500 3.0 50.2 1.0
C1D B:HEM500 3.0 52.3 1.0
C4B B:HEM500 3.0 46.1 1.0
C4D B:HEM500 3.0 53.2 1.0
CHD B:HEM500 3.3 50.9 1.0
CHB B:HEM500 3.3 49.3 1.0
CHA B:HEM500 3.4 52.7 1.0
CHC B:HEM500 3.4 48.5 1.0
CB B:CYS186 3.6 52.0 1.0
C04 B:XFJ800 3.8 57.4 1.0
C03 B:XFJ800 4.0 57.7 1.0
C05 B:XFJ800 4.1 59.0 1.0
C2A B:HEM500 4.2 55.7 1.0
C07 B:XFJ800 4.2 57.7 1.0
C3A B:HEM500 4.2 54.2 1.0
C2B B:HEM500 4.2 46.9 1.0
C3C B:HEM500 4.2 49.2 1.0
C3B B:HEM500 4.2 46.1 1.0
CA B:CYS186 4.2 51.7 1.0
C2C B:HEM500 4.2 49.5 1.0
C2D B:HEM500 4.3 52.1 1.0
C3D B:HEM500 4.3 54.3 1.0
NE1 B:TRP180 4.4 58.2 1.0
C02 B:XFJ800 4.4 58.7 1.0
C06 B:XFJ800 4.4 63.4 1.0
N01 B:XFJ800 4.6 59.6 1.0
N B:GLY188 4.6 50.1 1.0
C B:CYS186 4.8 51.0 1.0
CA B:GLY188 5.0 51.1 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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