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Fluorine in PDB 3nlk: Structure of Neuronal Nitric Oxide Synthase R349A 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 R349A 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 R349A 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 R349A 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: 3nlk 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) 40.96 / 2.02
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 52.060, 112.140, 164.710, 90.00, 90.00, 90.00
R / Rfree (%) 17.4 / 21.1

Other elements in 3nlk:

The structure of Structure of Neuronal Nitric Oxide Synthase R349A 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 R349A 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 3nlk). 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 R349A 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: 3nlk:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in 3nlk

Go back to Fluorine Binding Sites List in 3nlk
Fluorine binding site 1 out of 2 in the Structure of Neuronal Nitric Oxide Synthase R349A 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 R349A 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:69.3
occ:1.00
 F13 A:JSS800 0.0 69.3 1.0
C13 A:JSS800 1.3 65.7 1.0
C12 A:JSS800 2.3 62.6 1.0
C14 A:JSS800 2.4 65.4 1.0
O A:MET336 3.2 47.7 1.0
CD2 A:LEU337 3.2 58.0 1.0
CB A:MET336 3.3 47.1 1.0
C A:MET336 3.5 48.2 1.0
CG A:LEU337 3.6 57.2 1.0
C11 A:JSS800 3.6 61.7 1.0
C15 A:JSS800 3.7 65.2 1.0
CA A:MET336 3.8 46.4 1.0
CZ A:TYR706 3.9 52.9 1.0
OH A:TYR706 3.9 53.4 1.0
CE A:MET336 3.9 51.1 1.0
NH1 A:ARG414 3.9 37.0 1.0
CE1 A:TYR706 4.0 53.0 1.0
C16 A:JSS800 4.1 63.8 1.0
N A:LEU337 4.2 52.2 1.0
CG A:MET336 4.4 50.0 1.0
SD A:MET336 4.4 55.0 1.0
CE2 A:TYR706 4.4 50.8 1.0
CZ2 A:TRP678 4.5 41.3 1.0
CD1 A:LEU337 4.6 60.8 1.0
CD1 A:TYR706 4.6 52.7 1.0
CB A:LEU337 4.7 57.3 1.0
CA A:LEU337 4.7 55.8 1.0
CH2 A:TRP678 4.7 42.2 1.0
C4 A:JSS800 4.9 57.9 1.0
CZ A:ARG414 5.0 38.5 1.0

Fluorine binding site 2 out of 2 in 3nlk

Go back to Fluorine Binding Sites List in 3nlk
Fluorine binding site 2 out of 2 in the Structure of Neuronal Nitric Oxide Synthase R349A 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 R349A 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:57.2
occ:1.00
 F13 B:JSS800 0.0 57.2 1.0
C13 B:JSS800 1.3 55.3 1.0
C12 B:JSS800 2.3 53.5 1.0
C14 B:JSS800 2.4 55.9 1.0
CD2 B:LEU337 3.1 51.8 1.0
O B:MET336 3.2 43.7 1.0
CG B:LEU337 3.3 49.1 1.0
C11 B:JSS800 3.6 53.1 1.0
CB B:MET336 3.6 43.4 1.0
C B:MET336 3.6 44.3 1.0
C15 B:JSS800 3.7 55.6 1.0
CE1 B:TYR706 3.9 47.6 1.0
CZ B:TYR706 3.9 46.7 1.0
CD1 B:LEU337 4.0 51.9 1.0
NH1 B:ARG414 4.1 34.1 1.0
OH B:TYR706 4.1 50.8 1.0
C16 B:JSS800 4.1 54.0 1.0
CA B:MET336 4.1 43.6 1.0
CE B:MET336 4.1 48.1 1.0
N B:LEU337 4.3 46.7 1.0
CD1 B:TYR706 4.4 43.5 1.0
CB B:LEU337 4.5 48.9 1.0
CE2 B:TYR706 4.5 41.7 1.0
CA B:LEU337 4.7 49.1 1.0
SD B:MET336 4.7 52.2 1.0
CG B:MET336 4.7 46.3 1.0
C4 B:JSS800 4.8 50.4 1.0
CZ2 B:TRP678 4.8 37.1 1.0
CG B:TYR706 4.8 38.6 1.0
CD2 B:TYR706 4.9 39.5 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 20:56:39 2024

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