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Iron in PDB 3n5w: Structure of Neuronal Nitric Oxide Synthase 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 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 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 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: 3n5w 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) 38.11 / 1.73
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 52.340, 111.210, 164.820, 90.00, 90.00, 90.00
R / Rfree (%) 18.2 / 20.5

Other elements in 3n5w:

The structure of Structure of Neuronal Nitric Oxide Synthase 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) 2 atoms
Zinc (Zn) 3 atoms

Iron Binding Sites:

The binding sites of Iron atom in the Structure of Neuronal Nitric Oxide Synthase 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 3n5w). 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 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: 3n5w:
Jump to Iron binding site number: 1; 2;

Iron binding site 1 out of 2 in 3n5w

Go back to Iron Binding Sites List in 3n5w
Iron binding site 1 out of 2 in the Structure of Neuronal Nitric Oxide Synthase 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 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:19.5
occ:1.00
 FE A:HEM750 0.0 19.5 1.0
ND A:HEM750 2.1 19.6 1.0
NA A:HEM750 2.1 22.4 1.0
NB A:HEM750 2.1 20.3 1.0
NC A:HEM750 2.1 19.2 1.0
SG A:CYS415 2.5 19.0 1.0
C4D A:HEM750 3.1 19.8 1.0
C4A A:HEM750 3.1 21.4 1.0
C1D A:HEM750 3.1 18.9 1.0
C1B A:HEM750 3.1 20.6 1.0
C1C A:HEM750 3.1 19.7 1.0
C1A A:HEM750 3.1 21.0 1.0
C4B A:HEM750 3.1 21.0 1.0
C4C A:HEM750 3.1 18.4 1.0
CB A:CYS415 3.4 17.5 1.0
CHB A:HEM750 3.4 19.1 1.0
CHA A:HEM750 3.4 20.0 1.0
CHD A:HEM750 3.4 19.7 1.0
CHC A:HEM750 3.4 21.0 1.0
C04 A:XFJ800 3.8 22.0 1.0
C03 A:XFJ800 4.0 21.7 1.0
C05 A:XFJ800 4.1 23.5 1.0
C07 A:XFJ800 4.2 22.5 1.0
CA A:CYS415 4.2 18.1 1.0
C3D A:HEM750 4.3 20.4 1.0
C2D A:HEM750 4.3 20.2 1.0
C3A A:HEM750 4.3 21.3 1.0
C2B A:HEM750 4.3 21.4 1.0
C2A A:HEM750 4.3 20.7 1.0
C2C A:HEM750 4.3 20.1 1.0
C3C A:HEM750 4.3 18.6 1.0
C3B A:HEM750 4.3 22.6 1.0
C02 A:XFJ800 4.4 23.5 1.0
C06 A:XFJ800 4.5 24.6 1.0
NE1 A:TRP409 4.5 19.4 1.0
N01 A:XFJ800 4.6 23.5 1.0
C A:CYS415 4.9 18.7 1.0
N A:GLY417 4.9 19.3 1.0

Iron binding site 2 out of 2 in 3n5w

Go back to Iron Binding Sites List in 3n5w
Iron binding site 2 out of 2 in the Structure of Neuronal Nitric Oxide Synthase 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 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:18.0
occ:1.00
 FE B:HEM750 0.0 18.0 1.0
ND B:HEM750 2.0 16.5 1.0
NB B:HEM750 2.0 17.5 1.0
NC B:HEM750 2.1 17.5 1.0
NA B:HEM750 2.1 19.2 1.0
SG B:CYS415 2.5 17.8 1.0
C4D B:HEM750 3.1 18.2 1.0
C4B B:HEM750 3.1 19.0 1.0
C1D B:HEM750 3.1 19.6 1.0
C1B B:HEM750 3.1 17.7 1.0
C1C B:HEM750 3.1 17.0 1.0
C1A B:HEM750 3.1 17.4 1.0
C4C B:HEM750 3.1 16.9 1.0
C4A B:HEM750 3.1 17.5 1.0
CB B:CYS415 3.4 15.3 1.0
CHC B:HEM750 3.4 18.1 1.0
CHD B:HEM750 3.4 18.7 1.0
CHA B:HEM750 3.4 18.9 1.0
CHB B:HEM750 3.5 18.6 1.0
C04 B:XFJ800 3.9 18.3 1.0
C05 B:XFJ800 4.1 21.0 1.0
C03 B:XFJ800 4.1 18.0 1.0
CA B:CYS415 4.2 15.8 1.0
C07 B:XFJ800 4.3 19.4 1.0
C2B B:HEM750 4.3 18.4 1.0
C3B B:HEM750 4.3 19.0 1.0
C2D B:HEM750 4.3 17.1 1.0
C3D B:HEM750 4.3 18.3 1.0
C3C B:HEM750 4.3 18.0 1.0
C2C B:HEM750 4.3 17.1 1.0
C3A B:HEM750 4.3 18.5 1.0
C2A B:HEM750 4.3 17.5 1.0
C02 B:XFJ800 4.4 18.2 1.0
C06 B:XFJ800 4.4 21.7 1.0
NE1 B:TRP409 4.5 17.1 1.0
N01 B:XFJ800 4.6 21.0 1.0
N B:GLY417 4.9 18.3 1.0
C B:CYS415 5.0 17.3 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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