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Iron in PDB 5g0p: Structure of Rat Neuronal Nitric Oxide Synthase M336V D597N Mutant Heme Domain in Complex with 6-(2-(5-(3-(Dimethylamino) Propyl)Pyridin-3-Yl)Ethyl)-4-Methylpyridin-2-Amine

Enzymatic activity of Structure of Rat Neuronal Nitric Oxide Synthase M336V D597N Mutant Heme Domain in Complex with 6-(2-(5-(3-(Dimethylamino) Propyl)Pyridin-3-Yl)Ethyl)-4-Methylpyridin-2-Amine

All present enzymatic activity of Structure of Rat Neuronal Nitric Oxide Synthase M336V D597N Mutant Heme Domain in Complex with 6-(2-(5-(3-(Dimethylamino) Propyl)Pyridin-3-Yl)Ethyl)-4-Methylpyridin-2-Amine:
1.14.13.39;

Protein crystallography data

The structure of Structure of Rat Neuronal Nitric Oxide Synthase M336V D597N Mutant Heme Domain in Complex with 6-(2-(5-(3-(Dimethylamino) Propyl)Pyridin-3-Yl)Ethyl)-4-Methylpyridin-2-Amine, PDB code: 5g0p was solved by H.Li, T.L.Poulos, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 66.078 / 2.10
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 51.590, 111.240, 164.280, 90.00, 90.00, 90.00
R / Rfree (%) 19.97 / 24.49

Other elements in 5g0p:

The structure of Structure of Rat Neuronal Nitric Oxide Synthase M336V D597N Mutant Heme Domain in Complex with 6-(2-(5-(3-(Dimethylamino) Propyl)Pyridin-3-Yl)Ethyl)-4-Methylpyridin-2-Amine also contains other interesting chemical elements:

Zinc (Zn) 1 atom

Iron Binding Sites:

The binding sites of Iron atom in the Structure of Rat Neuronal Nitric Oxide Synthase M336V D597N Mutant Heme Domain in Complex with 6-(2-(5-(3-(Dimethylamino) Propyl)Pyridin-3-Yl)Ethyl)-4-Methylpyridin-2-Amine (pdb code 5g0p). 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 Rat Neuronal Nitric Oxide Synthase M336V D597N Mutant Heme Domain in Complex with 6-(2-(5-(3-(Dimethylamino) Propyl)Pyridin-3-Yl)Ethyl)-4-Methylpyridin-2-Amine, PDB code: 5g0p:
Jump to Iron binding site number: 1; 2;

Iron binding site 1 out of 2 in 5g0p

Go back to Iron Binding Sites List in 5g0p
Iron binding site 1 out of 2 in the Structure of Rat Neuronal Nitric Oxide Synthase M336V D597N Mutant Heme Domain in Complex with 6-(2-(5-(3-(Dimethylamino) Propyl)Pyridin-3-Yl)Ethyl)-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 Rat Neuronal Nitric Oxide Synthase M336V D597N Mutant Heme Domain in Complex with 6-(2-(5-(3-(Dimethylamino) Propyl)Pyridin-3-Yl)Ethyl)-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 2.1 32.9 1.0
NC A:HEM750 2.1 28.0 1.0
NA A:HEM750 2.1 37.8 1.0
NB A:HEM750 2.2 38.7 1.0
SG A:CYS415 2.3 32.8 1.0
C4C A:HEM750 3.1 33.4 1.0
C1D A:HEM750 3.1 35.0 1.0
C4D A:HEM750 3.1 42.3 1.0
C1B A:HEM750 3.1 41.9 1.0
C4A A:HEM750 3.1 35.6 1.0
C1C A:HEM750 3.2 36.5 1.0
C1A A:HEM750 3.2 38.2 1.0
C4B A:HEM750 3.2 45.9 1.0
CB A:CYS415 3.3 35.8 1.0
CHD A:HEM750 3.4 31.4 1.0
CHB A:HEM750 3.5 33.9 1.0
CHA A:HEM750 3.5 37.5 1.0
CHC A:HEM750 3.5 39.0 1.0
CA A:CYS415 4.0 32.0 1.0
C03 A:W67800 4.3 34.5 1.0
C04 A:W67800 4.3 38.0 1.0
C2B A:HEM750 4.3 47.0 1.0
C3D A:HEM750 4.3 41.6 1.0
C2D A:HEM750 4.3 35.3 1.0
C3C A:HEM750 4.3 42.0 1.0
NE1 A:TRP409 4.4 39.3 1.0
C3B A:HEM750 4.4 47.6 1.0
C2C A:HEM750 4.4 43.2 1.0
C2A A:HEM750 4.4 49.6 1.0
C3A A:HEM750 4.4 46.7 1.0
C02 A:W67800 4.6 40.4 1.0
C07 A:W67800 4.6 28.2 1.0
C05 A:W67800 4.6 42.0 1.0
C A:CYS415 4.8 29.3 1.0
N A:GLY417 4.9 29.4 1.0
N A:VAL416 4.9 27.5 1.0
N01 A:W67800 4.9 46.4 1.0
C06 A:W67800 4.9 53.2 1.0

Iron binding site 2 out of 2 in 5g0p

Go back to Iron Binding Sites List in 5g0p
Iron binding site 2 out of 2 in the Structure of Rat Neuronal Nitric Oxide Synthase M336V D597N Mutant Heme Domain in Complex with 6-(2-(5-(3-(Dimethylamino) Propyl)Pyridin-3-Yl)Ethyl)-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 Rat Neuronal Nitric Oxide Synthase M336V D597N Mutant Heme Domain in Complex with 6-(2-(5-(3-(Dimethylamino) Propyl)Pyridin-3-Yl)Ethyl)-4-Methylpyridin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Fe750

b:34.1
occ:1.00
 FE B:HEM750 0.0 34.1 1.0
NC B:HEM750 2.1 34.6 1.0
NA B:HEM750 2.1 41.5 1.0
ND B:HEM750 2.1 32.6 1.0
NB B:HEM750 2.1 34.0 1.0
SG B:CYS415 2.3 30.6 1.0
C4C B:HEM750 3.0 32.1 1.0
C1D B:HEM750 3.1 31.0 1.0
C4A B:HEM750 3.1 38.8 1.0
C1B B:HEM750 3.1 44.1 1.0
C1C B:HEM750 3.1 33.2 1.0
C1A B:HEM750 3.1 45.4 1.0
C4D B:HEM750 3.1 39.7 1.0
C4B B:HEM750 3.2 45.1 1.0
CB B:CYS415 3.3 21.7 1.0
CHD B:HEM750 3.4 28.1 1.0
CHB B:HEM750 3.4 39.0 1.0
CHA B:HEM750 3.5 40.4 1.0
CHC B:HEM750 3.5 38.9 1.0
CA B:CYS415 4.1 25.4 1.0
C04 B:W67800 4.2 47.1 1.0
C03 B:W67800 4.2 45.4 1.0
C3C B:HEM750 4.3 34.6 1.0
C3A B:HEM750 4.3 45.8 1.0
C2A B:HEM750 4.3 51.1 1.0
C2C B:HEM750 4.3 36.2 1.0
C2D B:HEM750 4.3 39.1 1.0
C3D B:HEM750 4.3 41.1 1.0
C2B B:HEM750 4.3 54.7 1.0
C3B B:HEM750 4.4 50.9 1.0
NE1 B:TRP409 4.5 27.6 1.0
C07 B:W67800 4.5 43.2 1.0
C05 B:W67800 4.5 52.8 1.0
C02 B:W67800 4.6 44.8 1.0
C B:CYS415 4.8 26.3 1.0
N B:GLY417 4.9 39.8 1.0
C06 B:W67800 4.9 57.3 1.0
N01 B:W67800 4.9 49.0 1.0
N B:VAL416 5.0 27.6 1.0

Reference:

H.Li, H.Wang, S.Kang, R.B.Silverman, T.L.Poulos. Electrostatic Control of Isoform Selective Inhibitor Binding in Nitric Oxide Synthase. Biochemistry V. 55 3702 2016.
ISSN: ISSN 0006-2960
PubMed: 27250740
DOI: 10.1021/ACS.BIOCHEM.6B00261
Page generated: Tue Aug 6 01:25:03 2024

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