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Iron in PDB 5g0o: Structure of Rat Neuronal Nitric Oxide Synthase D597N Mutant Heme Domain in Complex with 4-Methyl-6-(2-(5-(4- Methylpiperazin-1-Yl)Pyridin-3-Yl)Ethyl)Pyridin-2-Amine

Enzymatic activity of Structure of Rat Neuronal Nitric Oxide Synthase D597N Mutant Heme Domain in Complex with 4-Methyl-6-(2-(5-(4- Methylpiperazin-1-Yl)Pyridin-3-Yl)Ethyl)Pyridin-2-Amine

All present enzymatic activity of Structure of Rat Neuronal Nitric Oxide Synthase D597N Mutant Heme Domain in Complex with 4-Methyl-6-(2-(5-(4- Methylpiperazin-1-Yl)Pyridin-3-Yl)Ethyl)Pyridin-2-Amine:
1.14.13.39;

Protein crystallography data

The structure of Structure of Rat Neuronal Nitric Oxide Synthase D597N Mutant Heme Domain in Complex with 4-Methyl-6-(2-(5-(4- Methylpiperazin-1-Yl)Pyridin-3-Yl)Ethyl)Pyridin-2-Amine, PDB code: 5g0o 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) 49.312 / 1.85
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 51.700, 110.710, 164.170, 90.00, 90.00, 90.00
R / Rfree (%) 19.31 / 23.29

Other elements in 5g0o:

The structure of Structure of Rat Neuronal Nitric Oxide Synthase D597N Mutant Heme Domain in Complex with 4-Methyl-6-(2-(5-(4- Methylpiperazin-1-Yl)Pyridin-3-Yl)Ethyl)Pyridin-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 D597N Mutant Heme Domain in Complex with 4-Methyl-6-(2-(5-(4- Methylpiperazin-1-Yl)Pyridin-3-Yl)Ethyl)Pyridin-2-Amine (pdb code 5g0o). 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 D597N Mutant Heme Domain in Complex with 4-Methyl-6-(2-(5-(4- Methylpiperazin-1-Yl)Pyridin-3-Yl)Ethyl)Pyridin-2-Amine, PDB code: 5g0o:
Jump to Iron binding site number: 1; 2;

Iron binding site 1 out of 2 in 5g0o

Go back to Iron Binding Sites List in 5g0o
Iron binding site 1 out of 2 in the Structure of Rat Neuronal Nitric Oxide Synthase D597N Mutant Heme Domain in Complex with 4-Methyl-6-(2-(5-(4- Methylpiperazin-1-Yl)Pyridin-3-Yl)Ethyl)Pyridin-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 D597N Mutant Heme Domain in Complex with 4-Methyl-6-(2-(5-(4- Methylpiperazin-1-Yl)Pyridin-3-Yl)Ethyl)Pyridin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Fe750

b:17.0
occ:1.00
 FE A:HEM750 0.0 17.0 1.0
ND A:HEM750 2.0 12.1 1.0
NA A:HEM750 2.1 21.6 1.0
NC A:HEM750 2.1 7.9 1.0
NB A:HEM750 2.1 20.4 1.0
SG A:CYS415 2.4 19.9 1.0
C1D A:HEM750 3.0 20.6 1.0
C4C A:HEM750 3.1 14.6 1.0
C4D A:HEM750 3.1 22.5 1.0
C1A A:HEM750 3.1 19.4 1.0
C1B A:HEM750 3.1 24.0 1.0
C4A A:HEM750 3.1 23.3 1.0
C1C A:HEM750 3.2 14.8 1.0
C4B A:HEM750 3.2 26.0 1.0
CHD A:HEM750 3.4 17.3 1.0
CB A:CYS415 3.4 16.1 1.0
CHB A:HEM750 3.4 17.3 1.0
CHA A:HEM750 3.5 16.5 1.0
CHC A:HEM750 3.5 19.7 1.0
CA A:CYS415 4.1 16.3 1.0
C04 A:W64800 4.1 22.7 1.0
C05 A:W64800 4.2 26.4 1.0
C3D A:HEM750 4.3 23.3 1.0
C2D A:HEM750 4.3 19.1 1.0
C03 A:W64800 4.3 24.1 1.0
C3C A:HEM750 4.3 18.5 1.0
C2A A:HEM750 4.3 25.5 1.0
C2B A:HEM750 4.3 24.8 1.0
C3A A:HEM750 4.3 22.4 1.0
C2C A:HEM750 4.4 17.8 1.0
C3B A:HEM750 4.4 28.0 1.0
NE1 A:TRP409 4.5 21.3 1.0
C06 A:W64800 4.5 36.7 1.0
C07 A:W64800 4.6 19.3 1.0
C02 A:W64800 4.6 21.9 1.0
N01 A:W64800 4.7 28.2 1.0
C A:CYS415 4.8 16.3 1.0
N A:GLY417 4.9 22.9 1.0
N A:VAL416 4.9 19.1 1.0

Iron binding site 2 out of 2 in 5g0o

Go back to Iron Binding Sites List in 5g0o
Iron binding site 2 out of 2 in the Structure of Rat Neuronal Nitric Oxide Synthase D597N Mutant Heme Domain in Complex with 4-Methyl-6-(2-(5-(4- Methylpiperazin-1-Yl)Pyridin-3-Yl)Ethyl)Pyridin-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 D597N Mutant Heme Domain in Complex with 4-Methyl-6-(2-(5-(4- Methylpiperazin-1-Yl)Pyridin-3-Yl)Ethyl)Pyridin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Fe750

b:18.1
occ:1.00
 FE B:HEM750 0.0 18.1 1.0
NB B:HEM750 2.0 12.8 1.0
NC B:HEM750 2.1 12.1 1.0
ND B:HEM750 2.1 15.4 1.0
NA B:HEM750 2.1 18.2 1.0
SG B:CYS415 2.4 17.4 1.0
C4B B:HEM750 3.1 19.6 1.0
C1D B:HEM750 3.1 18.0 1.0
C1B B:HEM750 3.1 18.8 1.0
C4C B:HEM750 3.1 16.4 1.0
C1C B:HEM750 3.1 16.7 1.0
C4A B:HEM750 3.1 19.9 1.0
C4D B:HEM750 3.1 23.3 1.0
C1A B:HEM750 3.1 22.2 1.0
CB B:CYS415 3.3 16.4 1.0
CHD B:HEM750 3.4 20.9 1.0
CHC B:HEM750 3.4 21.3 1.0
CHB B:HEM750 3.5 18.9 1.0
CHA B:HEM750 3.5 20.0 1.0
C04 B:W64800 4.0 29.7 1.0
CA B:CYS415 4.2 13.1 1.0
C05 B:W64800 4.2 31.8 1.0
C03 B:W64800 4.2 27.3 1.0
C3B B:HEM750 4.3 23.1 1.0
C2B B:HEM750 4.3 23.5 1.0
C3C B:HEM750 4.3 16.3 1.0
C2D B:HEM750 4.3 16.4 1.0
NE1 B:TRP409 4.3 19.0 1.0
C2C B:HEM750 4.3 15.0 1.0
C3D B:HEM750 4.4 25.6 1.0
C3A B:HEM750 4.4 25.7 1.0
C2A B:HEM750 4.4 29.6 1.0
C07 B:W64800 4.4 24.0 1.0
C06 B:W64800 4.5 37.5 1.0
C02 B:W64800 4.5 19.6 1.0
N01 B:W64800 4.7 25.9 1.0
N B:GLY417 4.8 24.5 1.0
C B:CYS415 4.9 19.2 1.0
CD1 B:TRP409 5.0 17.7 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 01:24:53 2024

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