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Iron in PDB 3n64: Structure of Neuronal Nitric Oxide Synthase D597N 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 D597N 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 D597N 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 D597N 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: 3n64 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) 39.08 / 1.95
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 51.762, 110.210, 164.163, 90.00, 90.00, 90.00
R / Rfree (%) 18.3 / 21.7

Other elements in 3n64:

The structure of Structure of Neuronal Nitric Oxide Synthase D597N 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 D597N 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 3n64). 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 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: 3n64:
Jump to Iron binding site number: 1; 2;

Iron binding site 1 out of 2 in 3n64

Go back to Iron Binding Sites List in 3n64
Iron binding site 1 out of 2 in the Structure of Neuronal Nitric Oxide Synthase D597N 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 D597N 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:23.4
occ:1.00
 FE A:HEM750 0.0 23.4 1.0
ND A:HEM750 2.1 22.2 1.0
NC A:HEM750 2.1 21.3 1.0
NA A:HEM750 2.1 25.3 1.0
NB A:HEM750 2.1 25.9 1.0
SG A:CYS415 2.4 25.2 1.0
C4C A:HEM750 3.0 23.5 1.0
C1D A:HEM750 3.1 23.1 1.0
C4D A:HEM750 3.1 23.2 1.0
C1C A:HEM750 3.1 23.2 1.0
C1B A:HEM750 3.1 25.0 1.0
C1A A:HEM750 3.1 22.7 1.0
C4A A:HEM750 3.1 24.5 1.0
C4B A:HEM750 3.2 26.3 1.0
CB A:CYS415 3.3 24.4 1.0
CHD A:HEM750 3.4 23.6 1.0
CHA A:HEM750 3.5 22.2 1.0
CHB A:HEM750 3.5 24.1 1.0
CHC A:HEM750 3.5 22.4 1.0
C15 A:XFN800 3.8 25.3 1.0
C14 A:XFN800 3.9 29.5 1.0
C16 A:XFN800 4.1 26.9 1.0
C18 A:XFN800 4.1 28.8 1.0
CA A:CYS415 4.1 23.8 1.0
C3C A:HEM750 4.3 23.3 1.0
C3D A:HEM750 4.3 24.7 1.0
C2C A:HEM750 4.3 22.8 1.0
C2D A:HEM750 4.3 24.6 1.0
C2B A:HEM750 4.3 26.8 1.0
C3A A:HEM750 4.4 25.8 1.0
C2A A:HEM750 4.4 24.8 1.0
C3B A:HEM750 4.4 26.7 1.0
C13 A:XFN800 4.4 30.8 1.0
NE1 A:TRP409 4.4 25.5 1.0
C11 A:XFN800 4.5 27.9 1.0
N12 A:XFN800 4.6 29.1 1.0
C A:CYS415 4.9 23.6 1.0
N A:GLY417 4.9 23.9 1.0

Iron binding site 2 out of 2 in 3n64

Go back to Iron Binding Sites List in 3n64
Iron binding site 2 out of 2 in the Structure of Neuronal Nitric Oxide Synthase D597N 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 D597N 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:23.0
occ:1.00
 FE B:HEM750 0.0 23.0 1.0
NB B:HEM750 2.1 25.1 1.0
ND B:HEM750 2.1 23.6 1.0
NC B:HEM750 2.1 21.5 1.0
NA B:HEM750 2.2 26.1 1.0
SG B:CYS415 2.4 21.2 1.0
C4C B:HEM750 3.0 22.4 1.0
C1D B:HEM750 3.0 24.5 1.0
C4B B:HEM750 3.1 25.4 1.0
C1B B:HEM750 3.1 25.7 1.0
C4D B:HEM750 3.1 23.5 1.0
C1C B:HEM750 3.1 22.0 1.0
C1A B:HEM750 3.1 24.6 1.0
C4A B:HEM750 3.2 24.9 1.0
CB B:CYS415 3.3 20.5 1.0
CHD B:HEM750 3.4 23.9 1.0
CHC B:HEM750 3.4 25.0 1.0
CHA B:HEM750 3.5 22.9 1.0
CHB B:HEM750 3.5 23.0 1.0
C37 B:XFN800 3.9 29.6 1.0
C36 B:XFN800 4.0 26.5 1.0
C38 B:XFN800 4.1 26.1 1.0
CA B:CYS415 4.1 20.9 1.0
C42 B:XFN800 4.3 29.4 1.0
C3B B:HEM750 4.3 25.8 1.0
C3C B:HEM750 4.3 22.0 1.0
C2B B:HEM750 4.3 25.0 1.0
C2D B:HEM750 4.3 22.3 1.0
C3D B:HEM750 4.3 23.8 1.0
C2C B:HEM750 4.3 22.0 1.0
NE1 B:TRP409 4.4 21.9 1.0
C2A B:HEM750 4.4 24.6 1.0
C35 B:XFN800 4.4 27.1 1.0
C3A B:HEM750 4.4 25.7 1.0
C39 B:XFN800 4.5 25.8 1.0
N40 B:XFN800 4.6 24.7 1.0
N B:GLY417 4.8 22.3 1.0
C B:CYS415 4.9 21.3 1.0
CD1 B:TRP409 5.0 20.6 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 16:16:58 2024

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