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Iron in PDB 3n63: Structure of Neuronal Nitric Oxide Synthase D597N/M336V 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/M336V 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/M336V 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/M336V 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: 3n63 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) 41.06 / 2.00
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 51.802, 110.981, 163.996, 90.00, 90.00, 90.00
R / Rfree (%) 19.5 / 23.6

Other elements in 3n63:

The structure of Structure of Neuronal Nitric Oxide Synthase D597N/M336V 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/M336V 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 3n63). 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'-(5-Amino-1,3-Phenylene)Bis(Ethane- 2,1-Diyl))Bis(4-Methylpyridin-2-Amine), PDB code: 3n63:
Jump to Iron binding site number: 1; 2;

Iron binding site 1 out of 2 in 3n63

Go back to Iron Binding Sites List in 3n63
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'-(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/M336V 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:32.9
occ:1.00
 FE A:HEM750 0.0 32.9 1.0
ND A:HEM750 2.0 32.1 1.0
NC A:HEM750 2.1 31.2 1.0
NA A:HEM750 2.1 34.7 1.0
NB A:HEM750 2.1 34.1 1.0
SG A:CYS415 2.3 33.9 1.0
C1D A:HEM750 3.1 32.5 1.0
C4D A:HEM750 3.1 34.1 1.0
C4C A:HEM750 3.1 31.6 1.0
C4A A:HEM750 3.1 35.0 1.0
C1B A:HEM750 3.1 34.5 1.0
C1C A:HEM750 3.1 32.7 1.0
C1A A:HEM750 3.2 33.3 1.0
C4B A:HEM750 3.2 36.4 1.0
CB A:CYS415 3.3 31.0 1.0
CHD A:HEM750 3.4 33.3 1.0
CHB A:HEM750 3.4 33.4 1.0
CHA A:HEM750 3.5 33.1 1.0
CHC A:HEM750 3.5 34.4 1.0
C37 A:XFN800 3.9 40.1 1.0
C36 A:XFN800 4.1 42.3 1.0
CA A:CYS415 4.1 31.9 1.0
C38 A:XFN800 4.1 39.8 1.0
C42 A:XFN800 4.3 41.7 1.0
C3D A:HEM750 4.3 32.5 1.0
C2D A:HEM750 4.3 31.8 1.0
C3C A:HEM750 4.3 32.2 1.0
C2C A:HEM750 4.3 33.2 1.0
C2B A:HEM750 4.3 36.7 1.0
C3A A:HEM750 4.3 35.3 1.0
C3B A:HEM750 4.4 38.8 1.0
C2A A:HEM750 4.4 36.0 1.0
NE1 A:TRP409 4.5 32.8 1.0
C35 A:XFN800 4.5 44.3 1.0
C39 A:XFN800 4.5 39.0 1.0
N40 A:XFN800 4.7 41.9 1.0
C A:CYS415 4.9 32.4 1.0
N A:GLY417 5.0 33.8 1.0

Iron binding site 2 out of 2 in 3n63

Go back to Iron Binding Sites List in 3n63
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'-(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/M336V 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:33.4
occ:1.00
 FE B:HEM750 0.0 33.4 1.0
NB B:HEM750 2.0 35.0 1.0
NC B:HEM750 2.0 32.9 1.0
ND B:HEM750 2.1 32.8 1.0
NA B:HEM750 2.2 35.2 1.0
SG B:CYS415 2.4 29.4 1.0
C4C B:HEM750 3.0 33.1 1.0
C4B B:HEM750 3.0 36.6 1.0
C1B B:HEM750 3.1 36.7 1.0
C1C B:HEM750 3.1 32.7 1.0
C1D B:HEM750 3.1 32.5 1.0
C4D B:HEM750 3.1 34.2 1.0
C1A B:HEM750 3.2 34.8 1.0
C4A B:HEM750 3.2 34.9 1.0
CB B:CYS415 3.4 27.2 1.0
CHD B:HEM750 3.4 33.5 1.0
CHC B:HEM750 3.4 35.2 1.0
CHB B:HEM750 3.5 33.5 1.0
CHA B:HEM750 3.5 32.0 1.0
C37 B:XFN800 3.8 44.0 1.0
C36 B:XFN800 4.0 42.7 1.0
C38 B:XFN800 4.1 41.8 1.0
C42 B:XFN800 4.2 45.3 1.0
CA B:CYS415 4.2 28.0 1.0
C3B B:HEM750 4.3 37.5 1.0
C3C B:HEM750 4.3 31.7 1.0
C2B B:HEM750 4.3 37.4 1.0
C2C B:HEM750 4.3 33.0 1.0
C3D B:HEM750 4.3 35.6 1.0
C2D B:HEM750 4.3 32.0 1.0
C2A B:HEM750 4.4 37.0 1.0
C3A B:HEM750 4.4 36.9 1.0
C35 B:XFN800 4.4 44.0 1.0
NE1 B:TRP409 4.4 29.1 1.0
C39 B:XFN800 4.5 39.9 1.0
N40 B:XFN800 4.6 40.3 1.0
N B:GLY417 4.8 28.8 1.0
C B:CYS415 4.9 28.4 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 16:16:06 2024

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