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Iron in PDB 3n66: Structure of Neuronal Nitric Oxide Synthase S602H Mutant Heme Domain in Complex 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 Neuronal Nitric Oxide Synthase S602H Mutant Heme Domain in Complex 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 Neuronal Nitric Oxide Synthase S602H Mutant Heme Domain in Complex 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 Neuronal Nitric Oxide Synthase S602H Mutant Heme Domain in Complex with 6,6'-(2,2'-(5-Amino-1,3-Phenylene)Bis(Ethane-2,1- Diyl))Bis(4-Methylpyridin-2-Amine), PDB code: 3n66 was solved by H.Li, S.L.Delker, T.L.Poulos, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 45.52 / 1.78
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 51.889, 110.631, 164.048, 90.00, 90.00, 90.00
R / Rfree (%) 18.2 / 21.6

Other elements in 3n66:

The structure of Structure of Neuronal Nitric Oxide Synthase S602H Mutant Heme Domain in Complex 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:

Chlorine (Cl) 4 atoms
Zinc (Zn) 3 atoms

Iron Binding Sites:

The binding sites of Iron atom in the Structure of Neuronal Nitric Oxide Synthase S602H Mutant Heme Domain in Complex with 6,6'-(2,2'-(5-Amino-1,3-Phenylene)Bis(Ethane-2,1- Diyl))Bis(4-Methylpyridin-2-Amine) (pdb code 3n66). 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 Neuronal Nitric Oxide Synthase S602H Mutant Heme Domain in Complex with 6,6'-(2,2'-(5-Amino-1,3-Phenylene)Bis(Ethane-2,1- Diyl))Bis(4-Methylpyridin-2-Amine), PDB code: 3n66:
Jump to Iron binding site number: 1; 2;

Iron binding site 1 out of 2 in 3n66

Go back to Iron Binding Sites List in 3n66
Iron binding site 1 out of 2 in the Structure of Neuronal Nitric Oxide Synthase S602H Mutant Heme Domain in Complex 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 Neuronal Nitric Oxide Synthase S602H Mutant Heme Domain in Complex 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:Fe750

b:23.3
occ:1.00
 FE A:HEM750 0.0 23.3 1.0
NB A:HEM750 2.0 23.9 1.0
ND A:HEM750 2.1 23.4 1.0
NC A:HEM750 2.1 22.9 1.0
NA A:HEM750 2.1 24.3 1.0
SG A:CYS415 2.5 23.6 1.0
C1C A:HEM750 3.1 22.8 1.0
C1D A:HEM750 3.1 22.2 1.0
C1B A:HEM750 3.1 23.6 1.0
C4D A:HEM750 3.1 24.7 1.0
C4C A:HEM750 3.1 22.9 1.0
C1A A:HEM750 3.1 21.7 1.0
C4A A:HEM750 3.1 25.6 1.0
C4B A:HEM750 3.1 24.1 1.0
CB A:CYS415 3.4 21.4 1.0
CHD A:HEM750 3.4 23.9 1.0
CHB A:HEM750 3.4 24.7 1.0
CHA A:HEM750 3.5 24.2 1.0
CHC A:HEM750 3.5 22.6 1.0
C37 A:XFN800 3.8 24.0 1.0
C36 A:XFN800 3.9 28.0 1.0
C38 A:XFN800 4.0 25.4 1.0
CA A:CYS415 4.2 21.2 1.0
C42 A:XFN800 4.2 26.8 1.0
C2B A:HEM750 4.3 25.6 1.0
C2C A:HEM750 4.3 23.2 1.0
C3C A:HEM750 4.3 22.7 1.0
C2D A:HEM750 4.3 24.1 1.0
C3D A:HEM750 4.3 25.9 1.0
C35 A:XFN800 4.3 28.5 1.0
C3B A:HEM750 4.3 25.9 1.0
C3A A:HEM750 4.3 24.6 1.0
C2A A:HEM750 4.3 24.8 1.0
C39 A:XFN800 4.4 24.4 1.0
NE1 A:TRP409 4.5 21.5 1.0
N40 A:XFN800 4.5 27.2 1.0
N A:GLY417 4.9 23.9 1.0
C A:CYS415 4.9 21.8 1.0

Iron binding site 2 out of 2 in 3n66

Go back to Iron Binding Sites List in 3n66
Iron binding site 2 out of 2 in the Structure of Neuronal Nitric Oxide Synthase S602H Mutant Heme Domain in Complex 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 Neuronal Nitric Oxide Synthase S602H Mutant Heme Domain in Complex 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:Fe750

b:22.6
occ:1.00
 FE B:HEM750 0.0 22.6 1.0
ND B:HEM750 2.0 23.1 1.0
NB B:HEM750 2.0 21.4 1.0
NA B:HEM750 2.1 23.5 1.0
NC B:HEM750 2.1 21.3 1.0
SG B:CYS415 2.4 22.1 1.0
C1A B:HEM750 3.0 21.8 1.0
C4B B:HEM750 3.1 22.2 1.0
C1D B:HEM750 3.1 21.6 1.0
C4D B:HEM750 3.1 21.3 1.0
C1C B:HEM750 3.1 19.9 1.0
C4C B:HEM750 3.1 19.4 1.0
C1B B:HEM750 3.1 22.6 1.0
C4A B:HEM750 3.1 23.0 1.0
CHC B:HEM750 3.4 21.2 1.0
CHD B:HEM750 3.4 23.6 1.0
CHA B:HEM750 3.4 23.1 1.0
CB B:CYS415 3.5 18.4 1.0
CHB B:HEM750 3.5 23.6 1.0
C15 B:XFN800 3.8 25.5 1.0
C14 B:XFN800 3.9 26.5 1.0
C16 B:XFN800 4.1 27.1 1.0
C13 B:XFN800 4.2 26.1 1.0
C18 B:XFN800 4.2 28.3 1.0
CA B:CYS415 4.3 20.0 1.0
C2A B:HEM750 4.3 22.8 1.0
C2D B:HEM750 4.3 21.7 1.0
C2C B:HEM750 4.3 21.7 1.0
C3B B:HEM750 4.3 24.3 1.0
C2B B:HEM750 4.3 24.1 1.0
C3C B:HEM750 4.3 20.5 1.0
C3D B:HEM750 4.3 23.4 1.0
C3A B:HEM750 4.3 23.5 1.0
C11 B:XFN800 4.4 23.3 1.0
N12 B:XFN800 4.5 24.0 1.0
NE1 B:TRP409 4.5 19.9 1.0
N B:GLY417 4.9 22.0 1.0
C B:CYS415 5.0 20.4 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 16:17:06 2024

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