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Fluorine in PDB 3nlp: Structure of Neuronal Nitric Oxide Synthase D597N/M336V Mutant Heme Domain in Complex with 6-{{(3'S,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'S,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'S,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'S,4'S)-3'-[2"-(3'''- Fluorophenethylamino)Ethoxy]Pyrrolidin-4'-Yl}Methyl}-4-Methylpyridin- 2-Amine, PDB code: 3nlp 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) 38.60 / 2.02
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 51.763, 110.996, 164.632, 90.00, 90.00, 90.00
R / Rfree (%) 18.7 / 22.8

Other elements in 3nlp:

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

Iron (Fe) 2 atoms
Zinc (Zn) 1 atom

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Structure of Neuronal Nitric Oxide Synthase D597N/M336V Mutant Heme Domain in Complex with 6-{{(3'S,4'S)-3'-[2"-(3'''- Fluorophenethylamino)Ethoxy]Pyrrolidin-4'-Yl}Methyl}-4-Methylpyridin- 2-Amine (pdb code 3nlp). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Structure of Neuronal Nitric Oxide Synthase D597N/M336V Mutant Heme Domain in Complex with 6-{{(3'S,4'S)-3'-[2"-(3'''- Fluorophenethylamino)Ethoxy]Pyrrolidin-4'-Yl}Methyl}-4-Methylpyridin- 2-Amine, PDB code: 3nlp:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in 3nlp

Go back to Fluorine Binding Sites List in 3nlp
Fluorine binding site 1 out of 2 in the Structure of Neuronal Nitric Oxide Synthase D597N/M336V Mutant Heme Domain in Complex with 6-{{(3'S,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 Fluorine with other atoms in the F binding site number 1 of Structure of Neuronal Nitric Oxide Synthase D597N/M336V Mutant Heme Domain in Complex with 6-{{(3'S,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:F800

b:85.4
occ:1.00
 F13 A:JSS800 0.0 85.4 1.0
C13 A:JSS800 1.4 83.2 1.0
C12 A:JSS800 2.4 79.7 1.0
C14 A:JSS800 2.4 83.9 1.0
C11 A:JSS800 3.7 76.2 1.0
C15 A:JSS800 3.7 80.9 1.0
C16 A:JSS800 4.2 78.3 1.0
O A:HOH1011 4.3 30.2 1.0
C3 A:GOL880 4.3 81.8 0.7
O A:HOH1089 4.5 35.4 1.0
CZ3 B:TRP306 4.6 57.5 1.0
O1 A:GOL880 4.8 76.3 0.7
O A:HOH1090 4.8 35.5 1.0
CE3 B:TRP306 4.9 54.9 1.0
C4 A:JSS800 4.9 71.9 1.0

Fluorine binding site 2 out of 2 in 3nlp

Go back to Fluorine Binding Sites List in 3nlp
Fluorine binding site 2 out of 2 in the Structure of Neuronal Nitric Oxide Synthase D597N/M336V Mutant Heme Domain in Complex with 6-{{(3'S,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 Fluorine with other atoms in the F binding site number 2 of Structure of Neuronal Nitric Oxide Synthase D597N/M336V Mutant Heme Domain in Complex with 6-{{(3'S,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:F800

b:86.2
occ:1.00
 F13 B:JSS800 0.0 86.2 1.0
C13 B:JSS800 1.4 83.5 1.0
C12 B:JSS800 2.4 79.6 1.0
C14 B:JSS800 2.4 83.3 1.0
C11 B:JSS800 3.6 76.9 1.0
C15 B:JSS800 3.7 80.6 1.0
C3 A:GOL719 4.0 46.2 0.5
CE3 A:TRP306 4.1 55.5 1.0
C16 B:JSS800 4.2 78.8 1.0
CZ3 A:TRP306 4.2 56.1 1.0
C1 A:GOL719 4.3 44.3 0.5
C2 A:GOL719 4.5 45.5 0.5
C4 B:JSS800 4.8 73.5 1.0
C3 B:JSS800 4.9 69.4 1.0
CD2 A:TRP306 4.9 53.3 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: Wed Jul 31 20:57:17 2024

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