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Iron in PDB 3n5x: Structure of Neuronal Nitric Oxide Synthase Heme Domain in Complex with 4-(2-(5-(2-(6-Amino-4-Methylpyridin-2-Yl)Ethyl)Pyridin-3-Yl) Ethyl)-6-Methylpyridin-2-Amine

Enzymatic activity of Structure of Neuronal Nitric Oxide Synthase Heme Domain in Complex with 4-(2-(5-(2-(6-Amino-4-Methylpyridin-2-Yl)Ethyl)Pyridin-3-Yl) Ethyl)-6-Methylpyridin-2-Amine

All present enzymatic activity of Structure of Neuronal Nitric Oxide Synthase Heme Domain in Complex with 4-(2-(5-(2-(6-Amino-4-Methylpyridin-2-Yl)Ethyl)Pyridin-3-Yl) Ethyl)-6-Methylpyridin-2-Amine:
1.14.13.39;

Protein crystallography data

The structure of Structure of Neuronal Nitric Oxide Synthase Heme Domain in Complex with 4-(2-(5-(2-(6-Amino-4-Methylpyridin-2-Yl)Ethyl)Pyridin-3-Yl) Ethyl)-6-Methylpyridin-2-Amine, PDB code: 3n5x 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) 38.62 / 1.80
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 52.290, 111.100, 164.770, 90.00, 90.00, 90.00
R / Rfree (%) 17.3 / 19.8

Other elements in 3n5x:

The structure of Structure of Neuronal Nitric Oxide Synthase Heme Domain in Complex with 4-(2-(5-(2-(6-Amino-4-Methylpyridin-2-Yl)Ethyl)Pyridin-3-Yl) Ethyl)-6-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 4-(2-(5-(2-(6-Amino-4-Methylpyridin-2-Yl)Ethyl)Pyridin-3-Yl) Ethyl)-6-Methylpyridin-2-Amine (pdb code 3n5x). 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 4-(2-(5-(2-(6-Amino-4-Methylpyridin-2-Yl)Ethyl)Pyridin-3-Yl) Ethyl)-6-Methylpyridin-2-Amine, PDB code: 3n5x:
Jump to Iron binding site number: 1; 2;

Iron binding site 1 out of 2 in 3n5x

Go back to Iron Binding Sites List in 3n5x
Iron binding site 1 out of 2 in the Structure of Neuronal Nitric Oxide Synthase Heme Domain in Complex with 4-(2-(5-(2-(6-Amino-4-Methylpyridin-2-Yl)Ethyl)Pyridin-3-Yl) Ethyl)-6-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 4-(2-(5-(2-(6-Amino-4-Methylpyridin-2-Yl)Ethyl)Pyridin-3-Yl) Ethyl)-6-Methylpyridin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Fe750

b:18.6
occ:1.00
 FE A:HEM750 0.0 18.6 1.0
NA A:HEM750 2.0 21.3 1.0
NB A:HEM750 2.1 20.1 1.0
ND A:HEM750 2.1 20.3 1.0
NC A:HEM750 2.1 17.8 1.0
SG A:CYS415 2.5 18.0 1.0
C4A A:HEM750 3.0 21.1 1.0
C1A A:HEM750 3.1 20.1 1.0
C1B A:HEM750 3.1 19.6 1.0
C1C A:HEM750 3.1 17.6 1.0
C4D A:HEM750 3.1 18.5 1.0
C1D A:HEM750 3.1 17.4 1.0
C4C A:HEM750 3.1 18.0 1.0
C4B A:HEM750 3.1 19.6 1.0
CHB A:HEM750 3.4 18.3 1.0
CB A:CYS415 3.4 17.4 1.0
CHA A:HEM750 3.4 19.0 1.0
CHD A:HEM750 3.5 19.7 1.0
CHC A:HEM750 3.5 18.7 1.0
C04 A:XFK800 3.9 20.6 1.0
C03 A:XFK800 4.0 19.7 1.0
C05 A:XFK800 4.1 21.7 1.0
CA A:CYS415 4.2 17.3 1.0
C07 A:XFK800 4.3 21.3 1.0
C3A A:HEM750 4.3 19.9 1.0
C2A A:HEM750 4.3 20.1 1.0
C2B A:HEM750 4.3 20.5 1.0
C2C A:HEM750 4.3 18.2 1.0
C3C A:HEM750 4.3 17.8 1.0
C3D A:HEM750 4.3 20.4 1.0
C2D A:HEM750 4.3 20.2 1.0
C3B A:HEM750 4.3 21.0 1.0
C02 A:XFK800 4.4 21.2 1.0
C06 A:XFK800 4.5 22.6 1.0
NE1 A:TRP409 4.5 18.7 1.0
N01 A:XFK800 4.6 22.1 1.0
N A:GLY417 4.9 18.4 1.0
C A:CYS415 4.9 18.1 1.0

Iron binding site 2 out of 2 in 3n5x

Go back to Iron Binding Sites List in 3n5x
Iron binding site 2 out of 2 in the Structure of Neuronal Nitric Oxide Synthase Heme Domain in Complex with 4-(2-(5-(2-(6-Amino-4-Methylpyridin-2-Yl)Ethyl)Pyridin-3-Yl) Ethyl)-6-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 4-(2-(5-(2-(6-Amino-4-Methylpyridin-2-Yl)Ethyl)Pyridin-3-Yl) Ethyl)-6-Methylpyridin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Fe750

b:17.4
occ:1.00
 FE B:HEM750 0.0 17.4 1.0
NB B:HEM750 2.1 16.0 1.0
NA B:HEM750 2.1 17.1 1.0
ND B:HEM750 2.1 17.1 1.0
NC B:HEM750 2.1 16.4 1.0
SG B:CYS415 2.5 16.8 1.0
C4B B:HEM750 3.1 18.1 1.0
C4D B:HEM750 3.1 16.8 1.0
C1A B:HEM750 3.1 17.2 1.0
C1D B:HEM750 3.1 16.6 1.0
C1B B:HEM750 3.1 17.4 1.0
C1C B:HEM750 3.1 15.2 1.0
C4A B:HEM750 3.1 17.2 1.0
C4C B:HEM750 3.1 15.8 1.0
CHA B:HEM750 3.4 17.7 1.0
CHC B:HEM750 3.4 16.2 1.0
CHD B:HEM750 3.5 18.0 1.0
CHB B:HEM750 3.5 17.0 1.0
CB B:CYS415 3.5 14.7 1.0
C04 B:XFK800 3.9 18.2 1.0
C03 B:XFK800 4.0 17.9 1.0
C05 B:XFK800 4.0 18.8 1.0
CA B:CYS415 4.2 15.6 1.0
C07 B:XFK800 4.3 18.5 1.0
C3B B:HEM750 4.3 18.9 1.0
C2B B:HEM750 4.3 17.7 1.0
C2D B:HEM750 4.3 15.8 1.0
C2A B:HEM750 4.3 17.6 1.0
C3D B:HEM750 4.3 18.1 1.0
C3A B:HEM750 4.3 17.1 1.0
C3C B:HEM750 4.3 15.5 1.0
C2C B:HEM750 4.3 14.5 1.0
C02 B:XFK800 4.4 18.5 1.0
C06 B:XFK800 4.4 20.7 1.0
NE1 B:TRP409 4.5 15.5 1.0
N01 B:XFK800 4.5 19.6 1.0
N B:GLY417 4.9 17.4 1.0
C B:CYS415 5.0 16.6 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 16:14:48 2024

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