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Fluorine in PDB 3e6o: Structure of Murine Inos Oxygenase Domain with Inhibitor Ar-C124355

Enzymatic activity of Structure of Murine Inos Oxygenase Domain with Inhibitor Ar-C124355

All present enzymatic activity of Structure of Murine Inos Oxygenase Domain with Inhibitor Ar-C124355:
1.14.13.39;

Protein crystallography data

The structure of Structure of Murine Inos Oxygenase Domain with Inhibitor Ar-C124355, PDB code: 3e6o 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) 19.96 / 2.60
Space group P 61 2 2
Cell size a, b, c (Å), α, β, γ (°) 213.898, 213.898, 116.148, 90.00, 90.00, 120.00
R / Rfree (%) 22.9 / 26.2

Other elements in 3e6o:

The structure of Structure of Murine Inos Oxygenase Domain with Inhibitor Ar-C124355 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-C124355 (pdb code 3e6o). 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-C124355, PDB code: 3e6o:
Jump to Fluorine binding site number: 1; 2; 3; 4;

Fluorine binding site 1 out of 4 in 3e6o

Go back to Fluorine Binding Sites List in 3e6o
Fluorine binding site 1 out of 4 in the Structure of Murine Inos Oxygenase Domain with Inhibitor Ar-C124355


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-C124355 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F903

b:32.2
occ:1.00
 F27 A:A55903 0.0 32.2 1.0
C3 A:A55903 1.3 30.6 1.0
C4 A:A55903 2.3 30.7 1.0
C2 A:A55903 2.4 29.4 1.0
N7 A:A55903 2.7 31.5 1.0
CG2 A:VAL346 2.9 40.2 1.0
C4D A:HEM901 3.2 27.6 1.0
C3D A:HEM901 3.3 26.4 1.0
ND A:HEM901 3.3 27.5 1.0
C1D A:HEM901 3.4 27.1 1.0
CBD A:HEM901 3.4 26.0 1.0
C2D A:HEM901 3.4 25.7 1.0
CE1 A:PHE363 3.4 31.9 1.0
C5 A:A55903 3.7 30.6 1.0
C1 A:A55903 3.7 29.4 1.0
CHA A:HEM901 3.7 28.6 1.0
CB A:VAL346 3.8 39.8 1.0
CAD A:HEM901 3.9 26.3 1.0
CHD A:HEM901 4.0 26.0 1.0
C8 A:A55903 4.1 33.1 1.0
C6 A:A55903 4.2 30.5 1.0
CD1 A:PHE363 4.2 32.5 1.0
CMD A:HEM901 4.2 25.6 1.0
C16 A:A55903 4.3 37.3 1.0
C1A A:HEM901 4.3 28.9 1.0
CZ A:PHE363 4.4 31.6 1.0
O A:HOH1003 4.4 59.6 1.0
FE A:HEM901 4.5 29.8 1.0
NA A:HEM901 4.5 27.2 1.0
C4C A:HEM901 4.6 24.7 1.0
CG1 A:VAL346 4.7 40.8 1.0
NC A:HEM901 4.7 24.8 1.0
CGD A:HEM901 4.7 28.5 1.0
N A:VAL346 4.9 39.0 1.0
C10 A:A55903 4.9 29.8 1.0
CA A:VAL346 4.9 39.4 1.0

Fluorine binding site 2 out of 4 in 3e6o

Go back to Fluorine Binding Sites List in 3e6o
Fluorine binding site 2 out of 4 in the Structure of Murine Inos Oxygenase Domain with Inhibitor Ar-C124355


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-C124355 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F903

b:32.6
occ:1.00
 F12 A:A55903 0.0 32.6 1.0
C6 A:A55903 1.3 30.5 1.0
C5 A:A55903 2.4 30.6 1.0
C1 A:A55903 2.4 29.4 1.0
N11 A:A55903 2.7 28.9 1.0
C10 A:A55903 3.0 29.8 1.0
CA A:GLY365 3.1 34.0 1.0
N A:TRP366 3.1 35.9 1.0
N A:GLY365 3.1 33.7 1.0
C A:GLY365 3.1 35.3 1.0
O A:TRP366 3.2 34.8 1.0
CG A:PRO344 3.3 33.5 1.0
NB A:HEM901 3.6 25.3 1.0
C1B A:HEM901 3.7 26.2 1.0
C4 A:A55903 3.7 30.7 1.0
O A:PRO344 3.7 36.4 1.0
C2 A:A55903 3.7 29.4 1.0
C4B A:HEM901 3.8 26.5 1.0
C A:TRP366 3.8 33.5 1.0
O A:GLY365 3.9 35.9 1.0
CB A:PRO344 3.9 33.6 1.0
CA A:TRP366 3.9 34.6 1.0
C2B A:HEM901 4.0 26.5 1.0
CHB A:HEM901 4.0 26.2 1.0
C3B A:HEM901 4.0 26.9 1.0
C3 A:A55903 4.2 30.6 1.0
N9 A:A55903 4.3 30.0 1.0
C A:ASN364 4.3 33.5 1.0
CHC A:HEM901 4.4 24.8 1.0
C4A A:HEM901 4.4 28.2 1.0
C A:PRO344 4.5 36.2 1.0
NA A:HEM901 4.6 27.2 1.0
CD A:PRO344 4.7 34.2 1.0
FE A:HEM901 4.7 29.8 1.0
CAB A:HEM901 4.7 27.4 1.0
N7 A:A55903 4.8 31.5 1.0
CA A:PRO344 4.8 35.1 1.0
CMB A:HEM901 4.8 26.8 1.0
CA A:ASN364 4.8 32.7 1.0
N A:TYR367 4.9 32.8 1.0
C1C A:HEM901 4.9 25.5 1.0
C8 A:A55903 5.0 33.1 1.0

Fluorine binding site 3 out of 4 in 3e6o

Go back to Fluorine Binding Sites List in 3e6o
Fluorine binding site 3 out of 4 in the Structure of Murine Inos Oxygenase Domain with Inhibitor Ar-C124355


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-C124355 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F904

b:31.2
occ:1.00
 F27 B:A55904 0.0 31.2 1.0
C3 B:A55904 1.3 28.6 1.0
C4 B:A55904 2.3 29.0 1.0
C2 B:A55904 2.4 26.9 1.0
N7 B:A55904 2.7 30.7 1.0
CG2 B:VAL346 2.8 34.5 1.0
C4D B:HEM1901 3.2 25.4 1.0
ND B:HEM1901 3.3 25.8 1.0
C3D B:HEM1901 3.4 24.3 1.0
C1D B:HEM1901 3.4 26.4 1.0
CBD B:HEM1901 3.4 24.8 1.0
CE1 B:PHE363 3.4 29.5 1.0
C2D B:HEM1901 3.5 24.2 1.0
C5 B:A55904 3.6 26.8 1.0
C1 B:A55904 3.7 25.9 1.0
CHA B:HEM1901 3.7 25.5 1.0
CB B:VAL346 3.9 35.9 1.0
CAD B:HEM1901 4.0 24.8 1.0
C8 B:A55904 4.0 31.1 1.0
CHD B:HEM1901 4.1 26.1 1.0
C6 B:A55904 4.2 26.8 1.0
C16 B:A55904 4.2 35.5 1.0
C1A B:HEM1901 4.3 24.9 1.0
O B:HOH1904 4.3 41.9 1.0
CD1 B:PHE363 4.3 30.4 1.0
CZ B:PHE363 4.3 27.9 1.0
CMD B:HEM1901 4.4 24.6 1.0
FE B:HEM1901 4.5 27.3 1.0
NA B:HEM1901 4.5 23.8 1.0
C4C B:HEM1901 4.7 25.1 1.0
CGD B:HEM1901 4.8 27.6 1.0
NC B:HEM1901 4.8 24.6 1.0
CG1 B:VAL346 4.8 36.5 1.0
C10 B:A55904 4.8 26.2 1.0
N B:VAL346 4.9 33.9 1.0
N9 B:A55904 5.0 28.0 1.0

Fluorine binding site 4 out of 4 in 3e6o

Go back to Fluorine Binding Sites List in 3e6o
Fluorine binding site 4 out of 4 in the Structure of Murine Inos Oxygenase Domain with Inhibitor Ar-C124355


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-C124355 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F904

b:32.0
occ:1.00
 F12 B:A55904 0.0 32.0 1.0
C6 B:A55904 1.3 26.8 1.0
C1 B:A55904 2.4 25.9 1.0
C5 B:A55904 2.4 26.8 1.0
N11 B:A55904 2.7 23.4 1.0
C10 B:A55904 3.0 26.2 1.0
N B:GLY365 3.0 29.6 1.0
CA B:GLY365 3.0 30.8 1.0
C B:GLY365 3.1 31.2 1.0
N B:TRP366 3.1 31.4 1.0
O B:TRP366 3.2 31.6 1.0
NB B:HEM1901 3.4 25.5 1.0
CG B:PRO344 3.5 30.5 1.0
C4B B:HEM1901 3.5 26.7 1.0
C1B B:HEM1901 3.5 26.0 1.0
C4 B:A55904 3.7 29.0 1.0
C2 B:A55904 3.7 26.9 1.0
O B:PRO344 3.8 33.2 1.0
C3B B:HEM1901 3.8 26.7 1.0
C2B B:HEM1901 3.8 27.1 1.0
O B:GLY365 3.9 30.8 1.0
C B:TRP366 3.9 31.5 1.0
CA B:TRP366 4.0 31.3 1.0
CHB B:HEM1901 4.0 24.6 1.0
CB B:PRO344 4.0 29.9 1.0
CHC B:HEM1901 4.1 27.2 1.0
C B:ASN364 4.1 29.3 1.0
C3 B:A55904 4.2 28.6 1.0
N9 B:A55904 4.3 28.0 1.0
C4A B:HEM1901 4.4 25.1 1.0
NA B:HEM1901 4.5 23.8 1.0
CAB B:HEM1901 4.5 27.6 1.0
FE B:HEM1901 4.5 27.3 1.0
C1C B:HEM1901 4.7 25.7 1.0
C B:PRO344 4.7 32.2 1.0
CA B:ASN364 4.7 29.1 1.0
CMB B:HEM1901 4.7 28.0 1.0
N7 B:A55904 4.8 30.7 1.0
CD B:PRO344 4.8 31.9 1.0
NC B:HEM1901 4.8 24.6 1.0
O B:ASN364 5.0 28.8 1.0
CA B:PRO344 5.0 31.7 1.0
C8 B:A55904 5.0 31.1 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 18:13:39 2024

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