Atomistry » Fluorine » PDB 3sb0-3sym » 3svp
Atomistry »
  Fluorine »
    PDB 3sb0-3sym »
      3svp »

Fluorine in PDB 3svp: Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 6-(((3R,4R)-4-(2-((2,2-Difluoro-2-(3-Chloro-5-Fluorophenyl) Ethyl)Amino)Ethoxy)Pyrrolidin-3-Yl)Methyl)-4-Methylpyridin-2-Amine

Enzymatic activity of Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 6-(((3R,4R)-4-(2-((2,2-Difluoro-2-(3-Chloro-5-Fluorophenyl) Ethyl)Amino)Ethoxy)Pyrrolidin-3-Yl)Methyl)-4-Methylpyridin-2-Amine

All present enzymatic activity of Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 6-(((3R,4R)-4-(2-((2,2-Difluoro-2-(3-Chloro-5-Fluorophenyl) Ethyl)Amino)Ethoxy)Pyrrolidin-3-Yl)Methyl)-4-Methylpyridin-2-Amine:
1.14.13.39;

Protein crystallography data

The structure of Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 6-(((3R,4R)-4-(2-((2,2-Difluoro-2-(3-Chloro-5-Fluorophenyl) Ethyl)Amino)Ethoxy)Pyrrolidin-3-Yl)Methyl)-4-Methylpyridin-2-Amine, PDB code: 3svp 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) 49.37 / 2.05
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 51.767, 111.152, 164.282, 90.00, 90.00, 90.00
R / Rfree (%) 19.8 / 24.6

Other elements in 3svp:

The structure of Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 6-(((3R,4R)-4-(2-((2,2-Difluoro-2-(3-Chloro-5-Fluorophenyl) Ethyl)Amino)Ethoxy)Pyrrolidin-3-Yl)Methyl)-4-Methylpyridin-2-Amine also contains other interesting chemical elements:

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

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 6-(((3R,4R)-4-(2-((2,2-Difluoro-2-(3-Chloro-5-Fluorophenyl) Ethyl)Amino)Ethoxy)Pyrrolidin-3-Yl)Methyl)-4-Methylpyridin-2-Amine (pdb code 3svp). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 6 binding sites of Fluorine where determined in the Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 6-(((3R,4R)-4-(2-((2,2-Difluoro-2-(3-Chloro-5-Fluorophenyl) Ethyl)Amino)Ethoxy)Pyrrolidin-3-Yl)Methyl)-4-Methylpyridin-2-Amine, PDB code: 3svp:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6;

Fluorine binding site 1 out of 6 in 3svp

Go back to Fluorine Binding Sites List in 3svp
Fluorine binding site 1 out of 6 in the Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 6-(((3R,4R)-4-(2-((2,2-Difluoro-2-(3-Chloro-5-Fluorophenyl) Ethyl)Amino)Ethoxy)Pyrrolidin-3-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 Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 6-(((3R,4R)-4-(2-((2,2-Difluoro-2-(3-Chloro-5-Fluorophenyl) Ethyl)Amino)Ethoxy)Pyrrolidin-3-Yl)Methyl)-4-Methylpyridin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F800

b:53.9
occ:1.00
 F15 A:JK5800 0.0 53.9 1.0
C14 A:JK5800 1.3 50.0 1.0
F16 A:JK5800 2.1 52.9 1.0
C21 A:JK5800 2.3 46.7 1.0
C13 A:JK5800 2.4 49.1 1.0
C11 A:JK5800 2.7 49.6 1.0
N12 A:JK5800 2.7 52.1 1.0
C26 A:JK5800 2.8 45.6 1.0
CG2 A:VAL567 3.3 33.3 1.0
C22 A:JK5800 3.6 39.4 1.0
CD A:GLN478 3.9 46.9 1.0
OE1 A:GLN478 3.9 50.0 1.0
C10 A:JK5800 3.9 49.3 1.0
C25 A:JK5800 4.1 42.2 1.0
CB A:PRO565 4.1 32.9 1.0
NE2 A:GLN478 4.3 46.1 1.0
CG A:GLN478 4.4 41.2 1.0
OE1 A:GLU592 4.5 46.7 1.0
N A:ALA566 4.5 31.6 1.0
CB A:VAL567 4.7 35.7 1.0
CA A:PRO565 4.7 34.4 1.0
C23 A:JK5800 4.7 36.7 1.0
C A:PRO565 4.7 33.1 1.0
N A:VAL567 4.8 33.3 1.0
C24 A:JK5800 4.9 38.2 1.0
O A:HOH23 4.9 21.3 1.0
CA A:VAL567 5.0 35.3 1.0

Fluorine binding site 2 out of 6 in 3svp

Go back to Fluorine Binding Sites List in 3svp
Fluorine binding site 2 out of 6 in the Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 6-(((3R,4R)-4-(2-((2,2-Difluoro-2-(3-Chloro-5-Fluorophenyl) Ethyl)Amino)Ethoxy)Pyrrolidin-3-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 Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 6-(((3R,4R)-4-(2-((2,2-Difluoro-2-(3-Chloro-5-Fluorophenyl) Ethyl)Amino)Ethoxy)Pyrrolidin-3-Yl)Methyl)-4-Methylpyridin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F800

b:52.9
occ:1.00
 F16 A:JK5800 0.0 52.9 1.0
C14 A:JK5800 1.3 50.0 1.0
F15 A:JK5800 2.1 53.9 1.0
C13 A:JK5800 2.4 49.1 1.0
C21 A:JK5800 2.4 46.7 1.0
OE1 A:GLU592 2.8 46.7 1.0
C22 A:JK5800 2.8 39.4 1.0
C11 A:JK5800 3.1 49.6 1.0
N12 A:JK5800 3.1 52.1 1.0
C26 A:JK5800 3.6 45.6 1.0
O A:HOH23 3.6 21.3 1.0
C10 A:JK5800 3.7 49.3 1.0
CD A:GLU592 3.9 45.2 1.0
CE2 A:TYR588 3.9 39.8 1.0
C23 A:JK5800 4.2 36.7 1.0
CB A:PRO565 4.3 32.9 1.0
OH A:TYR588 4.4 43.0 1.0
O2A A:HEM750 4.5 48.1 1.0
OE2 A:GLU592 4.5 43.9 1.0
CZ A:TYR588 4.6 39.8 1.0
OE1 A:GLN478 4.6 50.0 1.0
CD2 A:TYR588 4.7 36.1 1.0
NE2 A:GLN478 4.7 46.1 1.0
C25 A:JK5800 4.7 42.2 1.0
CG A:GLU592 4.7 40.7 1.0
CD A:GLN478 4.8 46.9 1.0
CGA A:HEM750 4.9 48.0 1.0
CB A:GLU592 4.9 38.4 1.0
CBA A:HEM750 5.0 47.3 1.0

Fluorine binding site 3 out of 6 in 3svp

Go back to Fluorine Binding Sites List in 3svp
Fluorine binding site 3 out of 6 in the Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 6-(((3R,4R)-4-(2-((2,2-Difluoro-2-(3-Chloro-5-Fluorophenyl) Ethyl)Amino)Ethoxy)Pyrrolidin-3-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 3 of Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 6-(((3R,4R)-4-(2-((2,2-Difluoro-2-(3-Chloro-5-Fluorophenyl) Ethyl)Amino)Ethoxy)Pyrrolidin-3-Yl)Methyl)-4-Methylpyridin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F800

b:38.3
occ:1.00
 F23 A:JK5800 0.0 38.3 1.0
C23 A:JK5800 1.3 36.7 1.0
C24 A:JK5800 2.3 38.2 1.0
C22 A:JK5800 2.4 39.4 1.0
OE2 A:GLU592 2.4 43.9 1.0
O A:TRP587 2.9 37.6 1.0
CD A:GLU592 3.4 45.2 1.0
C1B A:HEM750 3.5 40.4 1.0
N A:MET589 3.5 35.2 1.0
C25 A:JK5800 3.5 42.2 1.0
CA A:TYR588 3.5 36.9 1.0
CHB A:HEM750 3.5 37.2 1.0
C2B A:HEM750 3.6 41.4 1.0
OE1 A:GLU592 3.6 46.7 1.0
C21 A:JK5800 3.6 46.7 1.0
C A:TRP587 3.7 38.0 1.0
CMB A:HEM750 3.8 41.9 1.0
C A:TYR588 3.9 36.1 1.0
C4A A:HEM750 4.0 37.2 1.0
N A:TYR588 4.0 38.3 1.0
C26 A:JK5800 4.1 45.6 1.0
C3B A:HEM750 4.3 41.9 1.0
NB A:HEM750 4.3 40.3 1.0
CD2 A:TYR588 4.3 36.1 1.0
CG A:PRO565 4.3 33.2 1.0
C3A A:HEM750 4.4 36.3 1.0
CMA A:HEM750 4.4 30.7 1.0
C4B A:HEM750 4.6 40.1 1.0
CB A:MET589 4.7 34.6 1.0
CA A:MET589 4.7 35.8 1.0
CB A:PRO565 4.7 32.9 1.0
CB A:TYR588 4.7 36.9 1.0
CG A:TYR588 4.8 38.2 1.0
CG A:GLU592 4.8 40.7 1.0
NA A:HEM750 4.9 37.2 1.0
CA A:TRP587 4.9 39.2 1.0
O A:TYR588 4.9 38.0 1.0
C14 A:JK5800 4.9 50.0 1.0
N A:TRP587 4.9 37.9 1.0
CL25 A:JK5800 5.0 50.6 1.0

Fluorine binding site 4 out of 6 in 3svp

Go back to Fluorine Binding Sites List in 3svp
Fluorine binding site 4 out of 6 in the Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 6-(((3R,4R)-4-(2-((2,2-Difluoro-2-(3-Chloro-5-Fluorophenyl) Ethyl)Amino)Ethoxy)Pyrrolidin-3-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 4 of Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 6-(((3R,4R)-4-(2-((2,2-Difluoro-2-(3-Chloro-5-Fluorophenyl) Ethyl)Amino)Ethoxy)Pyrrolidin-3-Yl)Methyl)-4-Methylpyridin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F800

b:61.1
occ:1.00
 F15 B:JK5800 0.0 61.1 1.0
C14 B:JK5800 1.3 56.7 1.0
F16 B:JK5800 2.1 57.6 1.0
C21 B:JK5800 2.3 54.9 1.0
C13 B:JK5800 2.3 52.9 1.0
C26 B:JK5800 2.6 53.6 1.0
N12 B:JK5800 3.0 57.1 1.0
CG2 B:VAL567 3.1 31.9 1.0
C11 B:JK5800 3.2 54.5 1.0
C22 B:JK5800 3.6 52.5 1.0
OE1 B:GLN478 3.8 45.7 1.0
CB B:PRO565 3.9 30.1 1.0
C25 B:JK5800 3.9 50.5 1.0
CD B:GLN478 4.0 44.9 1.0
CG B:GLN478 4.2 36.5 1.0
N B:ALA566 4.3 30.7 1.0
C B:PRO565 4.4 31.4 1.0
O B:HOH200 4.4 40.6 1.0
CA B:PRO565 4.4 30.6 1.0
CB B:VAL567 4.5 32.7 1.0
NE2 B:GLN478 4.6 39.7 1.0
N B:VAL567 4.6 32.1 1.0
O B:HOH37 4.6 37.0 1.0
C23 B:JK5800 4.7 49.5 1.0
C10 B:JK5800 4.7 54.4 1.0
OE1 B:GLU592 4.8 44.1 1.0
CA B:VAL567 4.8 32.7 1.0
C B:ALA566 4.8 31.8 1.0
C24 B:JK5800 4.8 47.8 1.0
O B:PRO565 4.9 28.7 1.0
O B:HOH47 5.0 28.6 1.0

Fluorine binding site 5 out of 6 in 3svp

Go back to Fluorine Binding Sites List in 3svp
Fluorine binding site 5 out of 6 in the Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 6-(((3R,4R)-4-(2-((2,2-Difluoro-2-(3-Chloro-5-Fluorophenyl) Ethyl)Amino)Ethoxy)Pyrrolidin-3-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 5 of Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 6-(((3R,4R)-4-(2-((2,2-Difluoro-2-(3-Chloro-5-Fluorophenyl) Ethyl)Amino)Ethoxy)Pyrrolidin-3-Yl)Methyl)-4-Methylpyridin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F800

b:57.6
occ:1.00
 F16 B:JK5800 0.0 57.6 1.0
C14 B:JK5800 1.3 56.7 1.0
F15 B:JK5800 2.1 61.1 1.0
C13 B:JK5800 2.4 52.9 1.0
C21 B:JK5800 2.4 54.9 1.0
N12 B:JK5800 2.7 57.1 1.0
O B:HOH37 2.8 37.0 1.0
C22 B:JK5800 3.0 52.5 1.0
OE1 B:GLU592 3.2 44.1 1.0
O B:HOH47 3.3 28.6 1.0
C26 B:JK5800 3.5 53.6 1.0
C11 B:JK5800 3.5 54.5 1.0
CE2 B:TYR588 3.6 33.6 1.0
CB B:PRO565 3.7 30.1 1.0
OE1 B:GLN478 3.9 45.7 1.0
OH B:TYR588 4.0 33.8 1.0
CZ B:TYR588 4.1 28.9 1.0
CD B:GLU592 4.2 47.6 1.0
C23 B:JK5800 4.3 49.5 1.0
CD2 B:TYR588 4.3 32.9 1.0
CD B:GLN478 4.3 44.9 1.0
NE2 B:GLN478 4.6 39.7 1.0
C25 B:JK5800 4.6 50.5 1.0
CA B:PRO565 4.7 30.6 1.0
C10 B:JK5800 4.7 54.4 1.0
OE2 B:GLU592 4.8 39.2 1.0
C24 B:JK5800 5.0 47.8 1.0
CG B:PRO565 5.0 31.1 1.0

Fluorine binding site 6 out of 6 in 3svp

Go back to Fluorine Binding Sites List in 3svp
Fluorine binding site 6 out of 6 in the Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 6-(((3R,4R)-4-(2-((2,2-Difluoro-2-(3-Chloro-5-Fluorophenyl) Ethyl)Amino)Ethoxy)Pyrrolidin-3-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 6 of Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 6-(((3R,4R)-4-(2-((2,2-Difluoro-2-(3-Chloro-5-Fluorophenyl) Ethyl)Amino)Ethoxy)Pyrrolidin-3-Yl)Methyl)-4-Methylpyridin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F800

b:53.1
occ:1.00
 F23 B:JK5800 0.0 53.1 1.0
C23 B:JK5800 1.3 49.5 1.0
OE2 B:GLU592 2.2 39.2 1.0
C24 B:JK5800 2.2 47.8 1.0
C22 B:JK5800 2.4 52.5 1.0
O B:TRP587 2.9 33.3 1.0
CHB B:HEM750 3.3 37.7 1.0
C1B B:HEM750 3.3 37.4 1.0
CD B:GLU592 3.3 47.6 1.0
C2B B:HEM750 3.4 40.8 1.0
CMB B:HEM750 3.5 39.4 1.0
C25 B:JK5800 3.5 50.5 1.0
N B:MET589 3.5 33.3 1.0
CA B:TYR588 3.6 32.9 1.0
C21 B:JK5800 3.7 54.9 1.0
C4A B:HEM750 3.7 33.5 1.0
OE1 B:GLU592 3.8 44.1 1.0
C B:TRP587 3.8 34.6 1.0
C B:TYR588 3.9 33.2 1.0
CMA B:HEM750 4.0 29.1 1.0
C3A B:HEM750 4.0 35.1 1.0
C26 B:JK5800 4.1 53.6 1.0
C3B B:HEM750 4.1 41.5 1.0
NB B:HEM750 4.1 37.9 1.0
N B:TYR588 4.2 34.2 1.0
CG B:PRO565 4.5 31.1 1.0
C4B B:HEM750 4.6 39.7 1.0
CD2 B:TYR588 4.6 32.9 1.0
CB B:MET589 4.6 35.2 1.0
CG B:GLU592 4.6 40.6 1.0
NA B:HEM750 4.7 37.5 1.0
CA B:MET589 4.7 33.8 1.0
CB B:TYR588 4.8 33.6 1.0
CL25 B:JK5800 4.8 58.5 1.0
O B:TYR588 4.9 32.4 1.0
C2A B:HEM750 4.9 33.6 1.0
CG B:TYR588 5.0 31.1 1.0

Reference:

F.Xue, J.M.Kraus, K.J.Labby, H.Ji, J.Mataka, G.Xia, H.Li, S.L.Delker, L.J.Roman, P.Martasek, T.L.Poulos, R.B.Silverman. Improved Synthesis of Chiral Pyrrolidine Inhibitors and Their Binding Properties to Neuronal Nitric Oxide Synthase. J.Med.Chem. V. 54 6399 2011.
ISSN: ISSN 0022-2623
PubMed: 21809851
DOI: 10.1021/JM200411J
Page generated: Wed Jul 31 22:38:31 2024

Last articles

Zn in 9JPJ
Zn in 9JP7
Zn in 9JPK
Zn in 9JPL
Zn in 9GN6
Zn in 9GN7
Zn in 9GKU
Zn in 9GKW
Zn in 9GKX
Zn in 9GL0
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy