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Fluorine in PDB 4fvx: Structure of Rat Nnos Heme Domain in Complex with N(Omega)-Ethoxy-L- Arginine

Enzymatic activity of Structure of Rat Nnos Heme Domain in Complex with N(Omega)-Ethoxy-L- Arginine

All present enzymatic activity of Structure of Rat Nnos Heme Domain in Complex with N(Omega)-Ethoxy-L- Arginine:
1.14.13.39;

Protein crystallography data

The structure of Structure of Rat Nnos Heme Domain in Complex with N(Omega)-Ethoxy-L- Arginine, PDB code: 4fvx 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) 37.80 / 2.00
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 52.000, 111.280, 165.120, 90.00, 90.00, 90.00
R / Rfree (%) 18.1 / 22.1

Other elements in 4fvx:

The structure of Structure of Rat Nnos Heme Domain in Complex with N(Omega)-Ethoxy-L- Arginine 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 Rat Nnos Heme Domain in Complex with N(Omega)-Ethoxy-L- Arginine (pdb code 4fvx). 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 Nnos Heme Domain in Complex with N(Omega)-Ethoxy-L- Arginine, PDB code: 4fvx:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6;

Fluorine binding site 1 out of 6 in 4fvx

Go back to Fluorine Binding Sites List in 4fvx
Fluorine binding site 1 out of 6 in the Structure of Rat Nnos Heme Domain in Complex with N(Omega)-Ethoxy-L- Arginine


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 Nnos Heme Domain in Complex with N(Omega)-Ethoxy-L- Arginine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F804

b:61.8
occ:0.80
 F1 A:TFA804 0.0 61.8 0.8
C2 A:TFA804 1.3 61.4 0.8
F3 A:TFA804 2.2 61.0 0.8
F2 A:TFA804 2.2 60.8 0.8
C1 A:TFA804 2.3 61.1 0.8
O A:TFA804 2.7 60.8 0.8
CMB A:HEM801 3.2 32.1 1.0
OXT A:TFA804 3.3 61.7 0.8
CAB A:HEM801 3.5 34.7 1.0
NE1 A:TRP587 3.5 36.8 1.0
CZ2 A:TRP587 3.7 39.7 1.0
CA A:GLY417 3.8 29.1 1.0
CE2 A:TRP587 3.8 38.8 1.0
CG A:GLN420 3.9 37.0 1.0
C2B A:HEM801 3.9 32.7 1.0
C3B A:HEM801 4.0 33.1 1.0
O A:GLY417 4.1 31.3 1.0
CBB A:HEM801 4.1 30.9 1.0
C A:GLY417 4.4 30.1 1.0
CD1 A:TRP587 4.6 35.8 1.0
CG1 A:VAL649 4.7 31.1 1.0
CH2 A:TRP587 4.8 39.9 1.0
CD A:GLN420 4.9 43.9 1.0
CB A:GLN420 4.9 34.7 1.0
O A:HOH1000 4.9 60.1 1.0
NE2 A:GLN420 5.0 45.7 1.0

Fluorine binding site 2 out of 6 in 4fvx

Go back to Fluorine Binding Sites List in 4fvx
Fluorine binding site 2 out of 6 in the Structure of Rat Nnos Heme Domain in Complex with N(Omega)-Ethoxy-L- Arginine


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 Nnos Heme Domain in Complex with N(Omega)-Ethoxy-L- Arginine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F804

b:60.8
occ:0.80
 F2 A:TFA804 0.0 60.8 0.8
C2 A:TFA804 1.3 61.4 0.8
F3 A:TFA804 2.2 61.0 0.8
F1 A:TFA804 2.2 61.8 0.8
C1 A:TFA804 2.3 61.1 0.8
O A:TFA804 2.9 60.8 0.8
OXT A:TFA804 3.1 61.7 0.8
CMB A:HEM801 3.6 32.1 1.0
CB A:ALA654 3.6 31.7 1.0
CG1 A:VAL649 3.8 31.1 1.0
CA A:ALA654 3.8 33.3 1.0
CA A:GLY417 4.0 29.1 1.0
CG2 A:VAL649 4.2 35.8 1.0
CB A:VAL649 4.4 34.1 1.0
O A:ALA654 4.5 33.5 1.0
O A:VAL416 4.6 28.3 1.0
C A:ALA654 4.6 32.6 1.0
NE1 A:TRP587 4.7 36.8 1.0
C2B A:HEM801 4.7 32.7 1.0
O A:HOH923 4.7 29.4 1.0
N A:GLY417 4.8 28.6 1.0
CB A:SER657 4.8 38.2 1.0
N A:ALA654 4.9 34.2 1.0
C A:VAL416 5.0 28.6 1.0

Fluorine binding site 3 out of 6 in 4fvx

Go back to Fluorine Binding Sites List in 4fvx
Fluorine binding site 3 out of 6 in the Structure of Rat Nnos Heme Domain in Complex with N(Omega)-Ethoxy-L- Arginine


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 Nnos Heme Domain in Complex with N(Omega)-Ethoxy-L- Arginine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F804

b:61.0
occ:0.80
 F3 A:TFA804 0.0 61.0 0.8
C2 A:TFA804 1.3 61.4 0.8
F1 A:TFA804 2.2 61.8 0.8
F2 A:TFA804 2.2 60.8 0.8
C1 A:TFA804 2.3 61.1 0.8
OXT A:TFA804 2.5 61.7 0.8
CG2 A:ILE419 3.2 30.6 1.0
O A:HOH923 3.4 29.4 1.0
O A:TFA804 3.4 60.8 0.8
CA A:GLY417 3.6 29.1 1.0
O A:GLY417 3.9 31.3 1.0
C A:GLY417 4.0 30.1 1.0
CB A:SER657 4.1 38.2 1.0
CG A:GLN420 4.1 37.0 1.0
OG A:SER657 4.4 45.4 1.0
O A:VAL416 4.4 28.3 1.0
CB A:ILE419 4.6 34.2 1.0
NE2 A:GLN420 4.8 45.7 1.0
N A:ILE419 4.8 31.6 1.0
N A:GLY417 4.8 28.6 1.0
CMB A:HEM801 4.9 32.1 1.0
O A:ALA654 4.9 33.5 1.0
N A:ARG418 4.9 29.6 1.0
N A:GLN420 5.0 33.5 1.0

Fluorine binding site 4 out of 6 in 4fvx

Go back to Fluorine Binding Sites List in 4fvx
Fluorine binding site 4 out of 6 in the Structure of Rat Nnos Heme Domain in Complex with N(Omega)-Ethoxy-L- Arginine


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 Nnos Heme Domain in Complex with N(Omega)-Ethoxy-L- Arginine within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F804

b:53.7
occ:0.80
 F1 B:TFA804 0.0 53.7 0.8
C2 B:TFA804 1.3 53.9 0.8
F2 B:TFA804 2.2 55.7 0.8
F3 B:TFA804 2.2 54.6 0.8
C1 B:TFA804 2.3 51.6 0.8
O B:TFA804 2.7 49.2 0.8
OXT B:TFA804 3.2 49.7 0.8
CA B:GLY417 3.6 28.3 1.0
CMB B:HEM801 3.7 30.6 1.0
CB B:ALA654 3.9 30.2 1.0
CG1 B:VAL649 4.1 31.7 1.0
O B:VAL416 4.1 29.3 1.0
CA B:ALA654 4.2 30.0 1.0
O B:HOH907 4.4 29.3 1.0
N B:GLY417 4.5 28.0 1.0
O B:ALA654 4.5 28.9 1.0
C2B B:HEM801 4.5 30.2 1.0
C B:GLY417 4.6 28.7 1.0
C B:VAL416 4.6 27.5 1.0
CG2 B:VAL649 4.7 34.0 1.0
O B:GLY417 4.7 28.4 1.0
C B:ALA654 4.8 30.2 1.0
CB B:VAL649 4.9 33.1 1.0
CG1 B:VAL416 4.9 25.0 1.0
NE1 B:TRP587 4.9 32.5 1.0

Fluorine binding site 5 out of 6 in 4fvx

Go back to Fluorine Binding Sites List in 4fvx
Fluorine binding site 5 out of 6 in the Structure of Rat Nnos Heme Domain in Complex with N(Omega)-Ethoxy-L- Arginine


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 Nnos Heme Domain in Complex with N(Omega)-Ethoxy-L- Arginine within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F804

b:55.7
occ:0.80
 F2 B:TFA804 0.0 55.7 0.8
C2 B:TFA804 1.3 53.9 0.8
F3 B:TFA804 2.2 54.6 0.8
F1 B:TFA804 2.2 53.7 0.8
C1 B:TFA804 2.3 51.6 0.8
O B:TFA804 2.7 49.2 0.8
OXT B:TFA804 3.2 49.7 0.8
O B:GLY417 3.3 28.4 1.0
CG2 B:ILE419 3.3 27.7 1.0
CA B:GLY417 3.5 28.3 1.0
CG B:GLN420 3.6 34.2 1.0
C B:GLY417 3.6 28.7 1.0
O B:HOH907 3.7 29.3 1.0
O B:VAL416 4.6 29.3 1.0
CB B:GLN420 4.6 32.2 1.0
NE2 B:GLN420 4.6 34.4 1.0
CD B:GLN420 4.6 35.6 1.0
N B:ILE419 4.6 29.9 1.0
N B:ARG418 4.7 29.1 1.0
CB B:ILE419 4.7 31.0 1.0
N B:GLN420 4.8 30.1 1.0
N B:GLY417 4.8 28.0 1.0
CMB B:HEM801 4.8 30.6 1.0
CZ2 B:TRP587 4.9 32.5 1.0
CAB B:HEM801 4.9 30.6 1.0

Fluorine binding site 6 out of 6 in 4fvx

Go back to Fluorine Binding Sites List in 4fvx
Fluorine binding site 6 out of 6 in the Structure of Rat Nnos Heme Domain in Complex with N(Omega)-Ethoxy-L- Arginine


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 Nnos Heme Domain in Complex with N(Omega)-Ethoxy-L- Arginine within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F804

b:54.6
occ:0.80
 F3 B:TFA804 0.0 54.6 0.8
C2 B:TFA804 1.3 53.9 0.8
F2 B:TFA804 2.2 55.7 0.8
F1 B:TFA804 2.2 53.7 0.8
C1 B:TFA804 2.3 51.6 0.8
OXT B:TFA804 2.5 49.7 0.8
CMB B:HEM801 3.1 30.6 1.0
NE1 B:TRP587 3.2 32.5 1.0
CAB B:HEM801 3.4 30.6 1.0
O B:TFA804 3.4 49.2 0.8
CE2 B:TRP587 3.6 34.7 1.0
CZ2 B:TRP587 3.7 32.5 1.0
C2B B:HEM801 3.7 30.2 1.0
C3B B:HEM801 3.8 29.2 1.0
CBB B:HEM801 3.9 31.4 1.0
CA B:GLY417 4.1 28.3 1.0
CD1 B:TRP587 4.1 33.5 1.0
CG B:GLN420 4.3 34.2 1.0
CG1 B:VAL649 4.3 31.7 1.0
O B:GLY417 4.4 28.4 1.0
C B:GLY417 4.7 28.7 1.0
CD2 B:TRP587 4.8 31.1 1.0
CH2 B:TRP587 4.9 33.2 1.0
C1B B:HEM801 4.9 28.6 1.0

Reference:

K.Jansen Labby, H.Li, L.J.Roman, P.Martasek, T.L.Poulos, R.B.Silverman. Methylated N(Omega)-Hydroxy-L-Arginine Analogues As Mechanistic Probes For the Second Step of the Nitric Oxide Synthase-Catalyzed Reaction Biochemistry V. 52 3062 2013.
ISSN: ISSN 0006-2960
PubMed: 23586781
DOI: 10.1021/BI301571V
Page generated: Thu Aug 1 01:42:36 2024

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