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Fluorine in PDB 3e6t: Structure of Murine Inos Oxygenase Domain with Inhibitor Ar-C118901

Enzymatic activity of Structure of Murine Inos Oxygenase Domain with Inhibitor Ar-C118901

All present enzymatic activity of Structure of Murine Inos Oxygenase Domain with Inhibitor Ar-C118901:
1.14.13.39;

Protein crystallography data

The structure of Structure of Murine Inos Oxygenase Domain with Inhibitor Ar-C118901, PDB code: 3e6t was solved by E.D.Garcin, A.S.Arvai, R.J.Rosenfeld, M.D.Kroeger, B.R.Crane, G.Andersson, G.Andrews, P.J.Hamley, P.R.Mallinder, D.J.Nicholls, S.A.St-Gallay, A.C.Tinker, N.P.Gensmantel, A.Mete, D.R.Cheshire, S.Connolly, D.J.Stueh, A.Aberg, A.V.Wallace, J.A.Tainer, E.D.Getzoff, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 19.98 / 2.50
Space group P 61 2 2
Cell size a, b, c (Å), α, β, γ (°) 213.988, 213.988, 116.822, 90.00, 90.00, 120.00
R / Rfree (%) 23.6 / 26.7

Other elements in 3e6t:

The structure of Structure of Murine Inos Oxygenase Domain with Inhibitor Ar-C118901 also contains other interesting chemical elements:

Iron (Fe) 2 atoms

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Structure of Murine Inos Oxygenase Domain with Inhibitor Ar-C118901 (pdb code 3e6t). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 4 binding sites of Fluorine where determined in the Structure of Murine Inos Oxygenase Domain with Inhibitor Ar-C118901, PDB code: 3e6t:
Jump to Fluorine binding site number: 1; 2; 3; 4;

Fluorine binding site 1 out of 4 in 3e6t

Go back to Fluorine Binding Sites List in 3e6t
Fluorine binding site 1 out of 4 in the Structure of Murine Inos Oxygenase Domain with Inhibitor Ar-C118901


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Structure of Murine Inos Oxygenase Domain with Inhibitor Ar-C118901 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F905

b:50.9
occ:1.00
 F9 A:1A2905 0.0 50.9 1.0
C4 A:1A2905 1.3 49.3 1.0
C3 A:1A2905 2.3 49.6 1.0
C4A A:1A2905 2.4 48.6 1.0
N18 A:1A2905 2.8 45.8 1.0
C5 A:1A2905 2.9 47.2 1.0
O A:TRP366 2.9 32.5 1.0
N A:TRP366 3.0 33.0 1.0
C A:GLY365 3.1 33.1 1.0
CA A:GLY365 3.2 32.5 1.0
N A:GLY365 3.2 33.0 1.0
CG A:PRO344 3.3 31.0 1.0
C A:TRP366 3.6 31.5 1.0
C2 A:1A2905 3.6 50.9 1.0
C1B A:HEM901 3.7 27.9 1.0
C8A A:1A2905 3.7 50.4 1.0
NB A:HEM901 3.7 27.8 1.0
CB A:PRO344 3.8 30.6 1.0
C2B A:HEM901 3.8 27.4 1.0
CA A:TRP366 3.8 32.1 1.0
C4B A:HEM901 3.9 28.9 1.0
O A:GLY365 3.9 33.8 1.0
C3B A:HEM901 3.9 28.5 1.0
O A:PRO344 3.9 33.9 1.0
CHB A:HEM901 4.0 27.4 1.0
C1 A:1A2905 4.1 52.2 1.0
N6 A:1A2905 4.2 48.6 1.0
C A:ASN364 4.5 33.9 1.0
CHC A:HEM901 4.5 27.8 1.0
CAB A:HEM901 4.6 28.0 1.0
C4A A:HEM901 4.6 29.8 1.0
N A:TYR367 4.6 31.0 1.0
CMB A:HEM901 4.6 28.8 1.0
C A:PRO344 4.7 34.0 1.0
CD A:PRO344 4.7 31.9 1.0
NA A:HEM901 4.8 29.8 1.0
N8 A:1A2905 4.9 50.4 1.0
CA A:PRO344 4.9 32.5 1.0
FE A:HEM901 4.9 32.1 1.0

Fluorine binding site 2 out of 4 in 3e6t

Go back to Fluorine Binding Sites List in 3e6t
Fluorine binding site 2 out of 4 in the Structure of Murine Inos Oxygenase Domain with Inhibitor Ar-C118901


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Structure of Murine Inos Oxygenase Domain with Inhibitor Ar-C118901 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F905

b:59.9
occ:1.00
 F10 A:1A2905 0.0 59.9 1.0
C1 A:1A2905 1.3 52.2 1.0
C8A A:1A2905 2.3 50.4 1.0
C2 A:1A2905 2.3 50.9 1.0
CG2 A:VAL346 2.7 38.1 1.0
C8 A:1A2905 2.8 50.5 1.0
N8 A:1A2905 2.8 50.4 1.0
C13 A:1A2905 3.2 50.2 1.0
ND A:HEM901 3.2 31.6 1.0
C4D A:HEM901 3.3 32.3 1.0
C1D A:HEM901 3.5 31.3 1.0
C3 A:1A2905 3.6 49.6 1.0
C4A A:1A2905 3.6 48.6 1.0
C3D A:HEM901 3.6 32.0 1.0
CE1 A:PHE363 3.7 40.5 1.0
CHA A:HEM901 3.7 32.1 1.0
C2D A:HEM901 3.8 31.0 1.0
CBD A:HEM901 3.8 36.1 1.0
CHD A:HEM901 4.1 29.6 1.0
C4 A:1A2905 4.1 49.3 1.0
CB A:VAL346 4.1 39.1 1.0
FE A:HEM901 4.2 32.1 1.0
C1A A:HEM901 4.2 31.7 1.0
C7 A:1A2905 4.2 50.7 1.0
NA A:HEM901 4.3 29.8 1.0
CAD A:HEM901 4.4 34.6 1.0
C11 A:1A2905 4.4 50.9 1.0
NC A:HEM901 4.5 29.5 1.0
C4C A:HEM901 4.5 29.6 1.0
CD1 A:PHE363 4.5 40.6 1.0
CZ A:PHE363 4.6 39.7 1.0
C5 A:1A2905 4.7 47.2 1.0
CMD A:HEM901 4.8 30.8 1.0
N6 A:1A2905 4.9 48.6 1.0
CG1 A:VAL346 4.9 39.5 1.0

Fluorine binding site 3 out of 4 in 3e6t

Go back to Fluorine Binding Sites List in 3e6t
Fluorine binding site 3 out of 4 in the Structure of Murine Inos Oxygenase Domain with Inhibitor Ar-C118901


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Structure of Murine Inos Oxygenase Domain with Inhibitor Ar-C118901 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F905

b:54.8
occ:1.00
 F9 B:1A2905 0.0 54.8 1.0
C4 B:1A2905 1.3 51.2 1.0
C3 B:1A2905 2.3 50.6 1.0
C4A B:1A2905 2.4 51.4 1.0
N18 B:1A2905 2.7 48.1 1.0
C5 B:1A2905 2.9 49.7 1.0
O B:TRP366 3.0 37.1 1.0
N B:TRP366 3.1 35.5 1.0
CA B:GLY365 3.2 35.1 1.0
C B:GLY365 3.3 35.1 1.0
N B:GLY365 3.3 35.7 1.0
C1B B:HEM901 3.4 30.7 1.0
NB B:HEM901 3.4 30.8 1.0
CG B:PRO344 3.5 35.9 1.0
C2 B:1A2905 3.6 52.0 1.0
C4B B:HEM901 3.6 30.2 1.0
C B:TRP366 3.7 36.4 1.0
C8A B:1A2905 3.7 53.7 1.0
C2B B:HEM901 3.7 30.0 1.0
CHB B:HEM901 3.8 30.1 1.0
C3B B:HEM901 3.9 29.7 1.0
CA B:TRP366 3.9 35.6 1.0
O B:PRO344 4.1 36.9 1.0
C1 B:1A2905 4.1 54.3 1.0
O B:GLY365 4.1 35.7 1.0
CB B:PRO344 4.1 35.5 1.0
N6 B:1A2905 4.2 50.1 1.0
CHC B:HEM901 4.3 29.4 1.0
C4A B:HEM901 4.4 30.6 1.0
C B:ASN364 4.5 35.8 1.0
FE B:HEM901 4.6 33.4 1.0
NA B:HEM901 4.6 29.7 1.0
CMB B:HEM901 4.6 31.9 1.0
N B:TYR367 4.7 36.7 1.0
N8 B:1A2905 4.8 53.4 1.0
CAB B:HEM901 4.8 30.1 1.0
C B:PRO344 4.9 37.1 1.0
C1C B:HEM901 4.9 30.6 1.0
CD B:PRO344 4.9 37.3 1.0

Fluorine binding site 4 out of 4 in 3e6t

Go back to Fluorine Binding Sites List in 3e6t
Fluorine binding site 4 out of 4 in the Structure of Murine Inos Oxygenase Domain with Inhibitor Ar-C118901


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Structure of Murine Inos Oxygenase Domain with Inhibitor Ar-C118901 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F905

b:60.6
occ:1.00
 F10 B:1A2905 0.0 60.6 1.0
C1 B:1A2905 1.3 54.3 1.0
C2 B:1A2905 2.3 52.0 1.0
C8A B:1A2905 2.3 53.7 1.0
CG2 B:VAL346 2.8 35.5 1.0
C8 B:1A2905 2.8 55.2 1.0
N8 B:1A2905 2.8 53.4 1.0
C13 B:1A2905 3.1 54.8 1.0
ND B:HEM901 3.3 32.1 1.0
C4D B:HEM901 3.4 32.6 1.0
C1D B:HEM901 3.5 31.9 1.0
C3 B:1A2905 3.6 50.6 1.0
C4A B:1A2905 3.6 51.4 1.0
C3D B:HEM901 3.7 31.9 1.0
CE1 B:PHE363 3.7 33.6 1.0
C2D B:HEM901 3.8 30.9 1.0
CBD B:HEM901 3.9 33.2 1.0
CHA B:HEM901 3.9 32.2 1.0
C4 B:1A2905 4.1 51.2 1.0
CHD B:HEM901 4.1 31.8 1.0
CB B:VAL346 4.1 36.6 1.0
C7 B:1A2905 4.2 51.8 1.0
FE B:HEM901 4.3 33.4 1.0
C1A B:HEM901 4.3 31.8 1.0
CAD B:HEM901 4.4 32.8 1.0
C11 B:1A2905 4.5 51.0 1.0
NA B:HEM901 4.5 29.7 1.0
CD1 B:PHE363 4.5 33.9 1.0
C4C B:HEM901 4.6 31.2 1.0
CZ B:PHE363 4.6 33.7 1.0
NC B:HEM901 4.7 30.2 1.0
CMD B:HEM901 4.7 31.0 1.0
C5 B:1A2905 4.7 49.7 1.0
N6 B:1A2905 4.9 50.1 1.0
CG1 B:VAL346 5.0 36.8 1.0
N B:VAL346 5.0 37.7 1.0

Reference:

E.D.Garcin, A.S.Arvai, R.J.Rosenfeld, M.D.Kroeger, B.R.Crane, G.Andersson, G.Andrews, P.J.Hamley, P.R.Mallinder, D.J.Nicholls, S.A.St-Gallay, A.C.Tinker, N.P.Gensmantel, A.Mete, D.R.Cheshire, S.Connolly, D.J.Stuehr, A.Aberg, A.V.Wallace, J.A.Tainer, E.D.Getzoff. Anchored Plasticity Opens Doors For Selective Inhibitor Design in Nitric Oxide Synthase. Nat.Chem.Biol. V. 4 700 2008.
ISSN: ISSN 1552-4450
PubMed: 18849972
DOI: 10.1038/NCHEMBIO.115
Page generated: Wed Jul 31 18:13:57 2024

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