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Iron in PDB 3n5q: Structure of Endothelial Nitric Oxide Synthase Heme Domain Complexed with 6,6'-(2,2'-(5-Amino-1,3-Phenylene)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'-(5-Amino-1,3-Phenylene)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'-(5-Amino-1,3-Phenylene)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'-(5-Amino-1,3-Phenylene)Bis(Ethane-2,1-Diyl))Bis(4- Methylpyridin-2-Amine), PDB code: 3n5q 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) 42.73 / 2.90
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 57.847, 107.090, 157.252, 90.00, 90.00, 90.00
R / Rfree (%) 19.2 / 26.9

Other elements in 3n5q:

The structure of Structure of Endothelial Nitric Oxide Synthase Heme Domain Complexed with 6,6'-(2,2'-(5-Amino-1,3-Phenylene)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'-(5-Amino-1,3-Phenylene)Bis(Ethane-2,1-Diyl))Bis(4- Methylpyridin-2-Amine) (pdb code 3n5q). 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'-(5-Amino-1,3-Phenylene)Bis(Ethane-2,1-Diyl))Bis(4- Methylpyridin-2-Amine), PDB code: 3n5q:
Jump to Iron binding site number: 1; 2;

Iron binding site 1 out of 2 in 3n5q

Go back to Iron Binding Sites List in 3n5q
Iron binding site 1 out of 2 in the Structure of Endothelial Nitric Oxide Synthase Heme Domain Complexed with 6,6'-(2,2'-(5-Amino-1,3-Phenylene)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'-(5-Amino-1,3-Phenylene)Bis(Ethane-2,1-Diyl))Bis(4- Methylpyridin-2-Amine) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Fe500

b:36.4
occ:1.00
FE A:HEM500 0.0 36.4 1.0
NC A:HEM500 2.0 34.1 1.0
ND A:HEM500 2.0 37.0 1.0
NB A:HEM500 2.0 34.4 1.0
NA A:HEM500 2.1 37.8 1.0
SG A:CYS186 2.4 32.9 1.0
C1C A:HEM500 3.0 32.3 1.0
C4C A:HEM500 3.0 34.9 1.0
C1D A:HEM500 3.0 38.0 1.0
C4D A:HEM500 3.0 40.0 1.0
C4B A:HEM500 3.0 33.3 1.0
C1B A:HEM500 3.1 34.4 1.0
C4A A:HEM500 3.1 37.8 1.0
C1A A:HEM500 3.1 39.2 1.0
CB A:CYS186 3.1 34.6 1.0
CHC A:HEM500 3.4 32.4 1.0
CHD A:HEM500 3.4 35.6 1.0
CHB A:HEM500 3.4 35.5 1.0
CHA A:HEM500 3.4 40.3 1.0
C37 A:XFN800 4.0 57.7 1.0
C38 A:XFN800 4.0 58.7 1.0
CA A:CYS186 4.0 34.1 1.0
C3C A:HEM500 4.2 34.4 1.0
C2C A:HEM500 4.2 33.3 1.0
C2D A:HEM500 4.3 39.4 1.0
C3D A:HEM500 4.3 40.4 1.0
C3B A:HEM500 4.3 33.3 1.0
C2B A:HEM500 4.3 34.0 1.0
C3A A:HEM500 4.3 39.3 1.0
C2A A:HEM500 4.3 39.4 1.0
C36 A:XFN800 4.3 59.9 1.0
C42 A:XFN800 4.3 55.7 1.0
C39 A:XFN800 4.3 60.9 1.0
NE1 A:TRP180 4.6 31.1 1.0
N40 A:XFN800 4.7 61.8 1.0
C35 A:XFN800 4.7 62.0 1.0
C A:CYS186 4.8 33.8 1.0
N A:VAL187 4.8 33.3 1.0
N A:GLY188 4.9 34.8 1.0
N41 A:XFN800 5.0 60.4 1.0

Iron binding site 2 out of 2 in 3n5q

Go back to Iron Binding Sites List in 3n5q
Iron binding site 2 out of 2 in the Structure of Endothelial Nitric Oxide Synthase Heme Domain Complexed with 6,6'-(2,2'-(5-Amino-1,3-Phenylene)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'-(5-Amino-1,3-Phenylene)Bis(Ethane-2,1-Diyl))Bis(4- Methylpyridin-2-Amine) within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Fe500

b:31.4
occ:1.00
FE B:HEM500 0.0 31.4 1.0
NB B:HEM500 2.0 32.7 1.0
NA B:HEM500 2.0 34.1 1.0
ND B:HEM500 2.1 34.2 1.0
NC B:HEM500 2.1 32.9 1.0
SG B:CYS186 2.4 32.3 1.0
C4B B:HEM500 3.0 32.9 1.0
C1B B:HEM500 3.0 32.6 1.0
C4A B:HEM500 3.0 34.3 1.0
C1D B:HEM500 3.1 34.8 1.0
C4C B:HEM500 3.1 34.1 1.0
C1C B:HEM500 3.1 32.6 1.0
C4D B:HEM500 3.1 35.2 1.0
C1A B:HEM500 3.1 35.1 1.0
CHB B:HEM500 3.4 33.2 1.0
CHD B:HEM500 3.4 35.6 1.0
CHC B:HEM500 3.4 33.1 1.0
CHA B:HEM500 3.4 35.4 1.0
CB B:CYS186 3.5 31.6 1.0
C37 B:XFN800 3.9 46.6 1.0
C38 B:XFN800 3.9 46.3 1.0
C42 B:XFN800 4.2 48.2 1.0
C3B B:HEM500 4.2 30.6 1.0
C2B B:HEM500 4.2 31.4 1.0
CA B:CYS186 4.2 31.1 1.0
C3A B:HEM500 4.2 36.2 1.0
C3C B:HEM500 4.3 34.0 1.0
C2C B:HEM500 4.3 33.6 1.0
C36 B:XFN800 4.3 48.1 1.0
C2D B:HEM500 4.3 34.0 1.0
C3D B:HEM500 4.3 35.6 1.0
C2A B:HEM500 4.3 36.9 1.0
C39 B:XFN800 4.3 48.2 1.0
NE1 B:TRP180 4.4 26.9 1.0
N40 B:XFN800 4.7 48.7 1.0
C35 B:XFN800 4.7 49.5 1.0
N B:GLY188 4.8 31.5 1.0
N41 B:XFN800 4.9 49.0 1.0
C B:CYS186 4.9 31.0 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 15:13:18 2020

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