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Iron in PDB 3nlr: Structure of Neuronal Nitric Oxide Synthase D597N/M336V Mutant Heme Domain in Complex with 6-{{(3'R,4'S)-3'-[2"-(3'''- Fluorophenethylamino)Ethoxy]Pyrrolidin-4'-Yl}Methyl}-4-Methylpyridin- 2-Amine

Enzymatic activity of Structure of Neuronal Nitric Oxide Synthase D597N/M336V Mutant Heme Domain in Complex with 6-{{(3'R,4'S)-3'-[2"-(3'''- Fluorophenethylamino)Ethoxy]Pyrrolidin-4'-Yl}Methyl}-4-Methylpyridin- 2-Amine

All present enzymatic activity of Structure of Neuronal Nitric Oxide Synthase D597N/M336V Mutant Heme Domain in Complex with 6-{{(3'R,4'S)-3'-[2"-(3'''- Fluorophenethylamino)Ethoxy]Pyrrolidin-4'-Yl}Methyl}-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-{{(3'R,4'S)-3'-[2"-(3'''- Fluorophenethylamino)Ethoxy]Pyrrolidin-4'-Yl}Methyl}-4-Methylpyridin- 2-Amine, PDB code: 3nlr 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) 40.56 / 2.10
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 51.450, 110.580, 164.050, 90.00, 90.00, 90.00
R / Rfree (%) 18.6 / 23.5

Other elements in 3nlr:

The structure of Structure of Neuronal Nitric Oxide Synthase D597N/M336V Mutant Heme Domain in Complex with 6-{{(3'R,4'S)-3'-[2"-(3'''- Fluorophenethylamino)Ethoxy]Pyrrolidin-4'-Yl}Methyl}-4-Methylpyridin- 2-Amine also contains other interesting chemical elements:

Fluorine (F) 2 atoms
Zinc (Zn) 1 atom

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-{{(3'R,4'S)-3'-[2"-(3'''- Fluorophenethylamino)Ethoxy]Pyrrolidin-4'-Yl}Methyl}-4-Methylpyridin- 2-Amine (pdb code 3nlr). 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-{{(3'R,4'S)-3'-[2"-(3'''- Fluorophenethylamino)Ethoxy]Pyrrolidin-4'-Yl}Methyl}-4-Methylpyridin- 2-Amine, PDB code: 3nlr:
Jump to Iron binding site number: 1; 2;

Iron binding site 1 out of 2 in 3nlr

Go back to Iron Binding Sites List in 3nlr
Iron binding site 1 out of 2 in the Structure of Neuronal Nitric Oxide Synthase D597N/M336V Mutant Heme Domain in Complex with 6-{{(3'R,4'S)-3'-[2"-(3'''- Fluorophenethylamino)Ethoxy]Pyrrolidin-4'-Yl}Methyl}-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-{{(3'R,4'S)-3'-[2"-(3'''- Fluorophenethylamino)Ethoxy]Pyrrolidin-4'-Yl}Methyl}-4-Methylpyridin- 2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Fe750

b:40.2
occ:1.00
 FE A:HEM750 0.0 40.2 1.0
ND A:HEM750 2.0 37.4 1.0
NC A:HEM750 2.1 37.4 1.0
NB A:HEM750 2.1 42.1 1.0
NA A:HEM750 2.2 41.2 1.0
SG A:CYS415 2.3 39.4 1.0
C1D A:HEM750 3.0 40.9 1.0
C4C A:HEM750 3.0 37.8 1.0
C1B A:HEM750 3.0 43.4 1.0
C4D A:HEM750 3.1 42.6 1.0
C4A A:HEM750 3.1 42.0 1.0
C4B A:HEM750 3.1 44.0 1.0
C1C A:HEM750 3.1 41.6 1.0
C1A A:HEM750 3.2 43.3 1.0
CB A:CYS415 3.3 37.4 1.0
CHD A:HEM750 3.4 39.2 1.0
CHB A:HEM750 3.4 42.5 1.0
CHC A:HEM750 3.5 45.3 1.0
CHA A:HEM750 3.6 40.6 1.0
CA A:CYS415 4.0 37.8 1.0
C3A A:JRS800 4.1 45.0 1.0
C4A A:JRS800 4.2 43.2 1.0
C2D A:HEM750 4.2 41.7 1.0
C3D A:HEM750 4.3 43.7 1.0
C3C A:HEM750 4.3 42.0 1.0
C2B A:HEM750 4.3 47.2 1.0
C2A A:JRS800 4.3 45.2 1.0
C3B A:HEM750 4.3 46.9 1.0
C2C A:HEM750 4.3 44.5 1.0
C3A A:HEM750 4.3 44.9 1.0
C2A A:HEM750 4.4 47.1 1.0
NE1 A:TRP409 4.4 38.8 1.0
C5A A:JRS800 4.4 40.7 1.0
N1A A:JRS800 4.6 46.2 1.0
C6A A:JRS800 4.6 44.1 1.0
C8A A:JRS800 4.7 34.6 1.0
C A:CYS415 4.8 38.0 1.0
N A:GLY417 4.8 37.7 1.0
N A:VAL416 4.8 37.8 1.0
C7A A:JRS800 4.9 49.4 1.0

Iron binding site 2 out of 2 in 3nlr

Go back to Iron Binding Sites List in 3nlr
Iron binding site 2 out of 2 in the Structure of Neuronal Nitric Oxide Synthase D597N/M336V Mutant Heme Domain in Complex with 6-{{(3'R,4'S)-3'-[2"-(3'''- Fluorophenethylamino)Ethoxy]Pyrrolidin-4'-Yl}Methyl}-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-{{(3'R,4'S)-3'-[2"-(3'''- Fluorophenethylamino)Ethoxy]Pyrrolidin-4'-Yl}Methyl}-4-Methylpyridin- 2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Fe750

b:38.1
occ:1.00
 FE B:HEM750 0.0 38.1 1.0
ND B:HEM750 2.0 35.3 1.0
NB B:HEM750 2.0 37.3 1.0
NC B:HEM750 2.0 39.8 1.0
NA B:HEM750 2.1 41.5 1.0
SG B:CYS415 2.4 37.4 1.0
C1D B:HEM750 3.0 40.4 1.0
C4C B:HEM750 3.0 38.5 1.0
C1B B:HEM750 3.0 43.1 1.0
C4A B:HEM750 3.1 39.1 1.0
C4D B:HEM750 3.1 41.6 1.0
C4B B:HEM750 3.1 41.8 1.0
C1C B:HEM750 3.1 40.0 1.0
C1A B:HEM750 3.1 41.9 1.0
CHD B:HEM750 3.3 42.4 1.0
CHB B:HEM750 3.4 42.0 1.0
CB B:CYS415 3.4 35.9 1.0
CHC B:HEM750 3.5 42.2 1.0
CHA B:HEM750 3.6 37.1 1.0
C3A B:JRS800 4.0 47.6 1.0
C4A B:JRS800 4.1 47.4 1.0
CA B:CYS415 4.1 36.9 1.0
C2A B:JRS800 4.2 48.9 1.0
C3C B:HEM750 4.2 37.3 1.0
C2D B:HEM750 4.2 38.0 1.0
C3D B:HEM750 4.3 43.0 1.0
C3A B:HEM750 4.3 42.6 1.0
C2B B:HEM750 4.3 43.2 1.0
C3B B:HEM750 4.3 44.3 1.0
C2C B:HEM750 4.3 39.4 1.0
C5A B:JRS800 4.3 49.4 1.0
C2A B:HEM750 4.3 45.5 1.0
NE1 B:TRP409 4.4 34.5 1.0
N1A B:JRS800 4.5 49.1 1.0
C6A B:JRS800 4.5 47.3 1.0
C8A B:JRS800 4.6 45.6 1.0
N B:GLY417 4.8 40.7 1.0
C B:CYS415 4.8 37.5 1.0
C7A B:JRS800 4.9 49.8 1.0
N B:VAL416 4.9 38.6 1.0

Reference:

H.Ji, S.L.Delker, H.Li, P.Martasek, L.J.Roman, T.L.Poulos, R.B.Silverman. Exploration of the Active Site of Neuronal Nitric Oxide Synthase By the Design and Synthesis of Pyrrolidinomethyl 2-Aminopyridine Derivatives. J.Med.Chem. V. 53 7804 2010.
ISSN: ISSN 0022-2623
PubMed: 20958055
DOI: 10.1021/JM100947X
Page generated: Sun Aug 4 16:31:18 2024

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