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Iron in PDB 3n61: Structure of Neuronal Nitric Oxide Synthase D597N/M336V Mutant Heme Domain in Complex with 6,6'-(2,2'-(Pyridine-3,5-Diyl)Bis(Ethane-2,1- Diyl))Bis(4-Methylpyridin-2-Amine)

Enzymatic activity of Structure of Neuronal Nitric Oxide Synthase D597N/M336V Mutant Heme Domain in Complex 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 Neuronal Nitric Oxide Synthase D597N/M336V Mutant Heme Domain in Complex 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 Neuronal Nitric Oxide Synthase D597N/M336V Mutant Heme Domain in Complex with 6,6'-(2,2'-(Pyridine-3,5-Diyl)Bis(Ethane-2,1- Diyl))Bis(4-Methylpyridin-2-Amine), PDB code: 3n61 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) 38.49 / 1.95
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 51.840, 110.500, 164.260, 90.00, 90.00, 90.00
R / Rfree (%) 17.9 / 21.3

Other elements in 3n61:

The structure of Structure of Neuronal Nitric Oxide Synthase D597N/M336V Mutant Heme Domain in Complex 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:

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 D597N/M336V Mutant Heme Domain in Complex with 6,6'-(2,2'-(Pyridine-3,5-Diyl)Bis(Ethane-2,1- Diyl))Bis(4-Methylpyridin-2-Amine) (pdb code 3n61). 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 D597N/M336V Mutant Heme Domain in Complex with 6,6'-(2,2'-(Pyridine-3,5-Diyl)Bis(Ethane-2,1- Diyl))Bis(4-Methylpyridin-2-Amine), PDB code: 3n61:
Jump to Iron binding site number: 1; 2;

Iron binding site 1 out of 2 in 3n61

Go back to Iron Binding Sites List in 3n61
Iron binding site 1 out of 2 in the Structure of Neuronal Nitric Oxide Synthase D597N/M336V Mutant Heme Domain in Complex 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 Neuronal Nitric Oxide Synthase D597N/M336V Mutant Heme Domain in Complex 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:Fe750

b:26.9
occ:1.00
 FE A:HEM750 0.0 26.9 1.0
ND A:HEM750 2.0 27.0 1.0
NA A:HEM750 2.1 30.6 1.0
NC A:HEM750 2.1 25.4 1.0
NB A:HEM750 2.1 29.2 1.0
SG A:CYS415 2.5 27.2 1.0
C4D A:HEM750 3.0 28.7 1.0
C1C A:HEM750 3.1 26.7 1.0
C1A A:HEM750 3.1 29.4 1.0
C4C A:HEM750 3.1 25.1 1.0
C1D A:HEM750 3.1 24.9 1.0
C4A A:HEM750 3.1 29.8 1.0
C1B A:HEM750 3.1 30.9 1.0
C4B A:HEM750 3.1 30.4 1.0
CB A:CYS415 3.4 25.5 1.0
CHA A:HEM750 3.4 28.0 1.0
CHB A:HEM750 3.4 29.9 1.0
CHC A:HEM750 3.4 28.8 1.0
CHD A:HEM750 3.4 25.2 1.0
C04 A:XFJ800 3.9 33.0 1.0
C03 A:XFJ800 4.1 32.3 1.0
CA A:CYS415 4.2 25.7 1.0
C05 A:XFJ800 4.2 35.4 1.0
C07 A:XFJ800 4.2 35.2 1.0
C3D A:HEM750 4.3 28.9 1.0
C3C A:HEM750 4.3 27.1 1.0
C2C A:HEM750 4.3 26.8 1.0
C2A A:HEM750 4.3 31.9 1.0
C3A A:HEM750 4.3 31.2 1.0
C2D A:HEM750 4.3 27.1 1.0
C2B A:HEM750 4.3 33.0 1.0
C3B A:HEM750 4.3 32.1 1.0
NE1 A:TRP409 4.5 28.5 1.0
C02 A:XFJ800 4.5 31.7 1.0
C06 A:XFJ800 4.6 37.5 1.0
N01 A:XFJ800 4.8 34.9 1.0
C A:CYS415 4.9 25.7 1.0
N A:GLY417 5.0 27.6 1.0

Iron binding site 2 out of 2 in 3n61

Go back to Iron Binding Sites List in 3n61
Iron binding site 2 out of 2 in the Structure of Neuronal Nitric Oxide Synthase D597N/M336V Mutant Heme Domain in Complex 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 Neuronal Nitric Oxide Synthase D597N/M336V Mutant Heme Domain in Complex 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:Fe750

b:25.4
occ:1.00
 FE B:HEM750 0.0 25.4 1.0
NA B:HEM750 2.0 27.9 1.0
ND B:HEM750 2.0 25.6 1.0
NB B:HEM750 2.1 25.8 1.0
NC B:HEM750 2.1 24.3 1.0
SG B:CYS415 2.5 22.8 1.0
C1A B:HEM750 3.0 26.1 1.0
C4D B:HEM750 3.0 26.8 1.0
C4B B:HEM750 3.1 27.1 1.0
C1C B:HEM750 3.1 24.4 1.0
C4A B:HEM750 3.1 26.3 1.0
C1D B:HEM750 3.1 26.1 1.0
C4C B:HEM750 3.1 25.7 1.0
C1B B:HEM750 3.1 27.8 1.0
CHA B:HEM750 3.4 27.1 1.0
CHC B:HEM750 3.4 26.9 1.0
CHD B:HEM750 3.5 27.0 1.0
CB B:CYS415 3.5 20.9 1.0
CHB B:HEM750 3.5 25.7 1.0
C04 B:XFJ800 3.9 33.9 1.0
C05 B:XFJ800 4.1 35.3 1.0
C03 B:XFJ800 4.1 32.8 1.0
C2A B:HEM750 4.2 29.5 1.0
CA B:CYS415 4.2 22.1 1.0
C3A B:HEM750 4.3 26.8 1.0
C2C B:HEM750 4.3 24.0 1.0
C3D B:HEM750 4.3 29.4 1.0
C3C B:HEM750 4.3 24.8 1.0
C3B B:HEM750 4.3 29.7 1.0
C2D B:HEM750 4.3 26.5 1.0
C07 B:XFJ800 4.3 33.7 1.0
C2B B:HEM750 4.3 28.3 1.0
NE1 B:TRP409 4.5 24.1 1.0
C02 B:XFJ800 4.5 32.3 1.0
C06 B:XFJ800 4.5 38.3 1.0
N01 B:XFJ800 4.7 35.3 1.0
N B:GLY417 4.9 23.6 1.0
C B:CYS415 5.0 22.1 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 16:14:48 2024

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