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Fluorine in PDB 3e7t: Structure of Murine Inos Oxygenase Domain with Inhibitor Ar- C102222

Enzymatic activity of Structure of Murine Inos Oxygenase Domain with Inhibitor Ar- C102222

All present enzymatic activity of Structure of Murine Inos Oxygenase Domain with Inhibitor Ar- C102222:
1.14.13.39;

Protein crystallography data

The structure of Structure of Murine Inos Oxygenase Domain with Inhibitor Ar- C102222, PDB code: 3e7t 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.Stuehr, 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) 19.99 / 2.60
Space group P 61 2 2
Cell size a, b, c (Å), α, β, γ (°) 214.156, 214.156, 116.950, 90.00, 90.00, 120.00
R / Rfree (%) 23.2 / 26.3

Other elements in 3e7t:

The structure of Structure of Murine Inos Oxygenase Domain with Inhibitor Ar- C102222 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- C102222 (pdb code 3e7t). 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- C102222, PDB code: 3e7t:
Jump to Fluorine binding site number: 1; 2; 3; 4;

Fluorine binding site 1 out of 4 in 3e7t

Go back to Fluorine Binding Sites List in 3e7t
Fluorine binding site 1 out of 4 in the Structure of Murine Inos Oxygenase Domain with Inhibitor Ar- C102222


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- C102222 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F906

b:32.0
occ:1.00
 F9 A:B14906 0.0 32.0 1.0
C4 A:B14906 1.3 29.1 1.0
C3 A:B14906 2.3 29.1 1.0
C4A A:B14906 2.4 27.2 1.0
N18 A:B14906 2.8 26.4 1.0
C5 A:B14906 2.9 26.8 1.0
N A:GLY365 3.2 32.4 1.0
CA A:GLY365 3.2 33.3 1.0
C A:GLY365 3.2 34.1 1.0
O A:TRP366 3.3 31.1 1.0
N A:TRP366 3.3 33.5 1.0
CG A:PRO344 3.5 24.0 1.0
C1B A:HEM901 3.6 25.5 1.0
NB A:HEM901 3.6 27.3 1.0
C2 A:B14906 3.6 28.7 1.0
C8A A:B14906 3.7 27.0 1.0
C4B A:HEM901 3.8 27.7 1.0
O A:PRO344 3.8 27.9 1.0
C2B A:HEM901 3.9 25.8 1.0
CHB A:HEM901 3.9 24.3 1.0
C A:TRP366 3.9 31.2 1.0
CB A:PRO344 3.9 24.9 1.0
O A:GLY365 3.9 34.6 1.0
C3B A:HEM901 4.0 26.3 1.0
CA A:TRP366 4.1 31.9 1.0
C1 A:B14906 4.1 29.5 1.0
N6 A:B14906 4.2 26.3 1.0
C4A A:HEM901 4.3 26.5 1.0
C A:ASN364 4.4 31.9 1.0
CHC A:HEM901 4.4 27.3 1.0
NA A:HEM901 4.6 27.1 1.0
C A:PRO344 4.6 28.4 1.0
CMB A:HEM901 4.6 26.1 1.0
FE A:HEM901 4.7 30.2 1.0
N8 A:B14906 4.8 25.3 1.0
CAB A:HEM901 4.8 27.1 1.0
CD A:PRO344 4.8 25.9 1.0
CA A:PRO344 4.9 26.3 1.0
N A:TYR367 4.9 30.8 1.0
CA A:ASN364 4.9 31.9 1.0
C1C A:HEM901 4.9 27.4 1.0

Fluorine binding site 2 out of 4 in 3e7t

Go back to Fluorine Binding Sites List in 3e7t
Fluorine binding site 2 out of 4 in the Structure of Murine Inos Oxygenase Domain with Inhibitor Ar- C102222


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- C102222 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F906

b:33.2
occ:1.00
 F10 A:B14906 0.0 33.2 1.0
C1 A:B14906 1.3 29.5 1.0
C2 A:B14906 2.3 28.7 1.0
C8A A:B14906 2.3 27.0 1.0
N8 A:B14906 2.8 25.3 1.0
CG2 A:VAL346 2.9 33.6 1.0
C4D A:HEM901 3.3 29.3 1.0
ND A:HEM901 3.5 28.8 1.0
CBD A:HEM901 3.5 30.5 1.0
O A:HOH1076 3.5 35.9 1.0
C3D A:HEM901 3.6 29.5 1.0
CHA A:HEM901 3.6 29.0 1.0
C3 A:B14906 3.6 29.1 1.0
C4A A:B14906 3.6 27.2 1.0
C1D A:HEM901 3.7 29.1 1.0
C2D A:HEM901 3.8 28.6 1.0
CE1 A:PHE363 3.9 39.1 1.0
CB A:VAL346 3.9 34.6 1.0
C1A A:HEM901 4.1 28.6 1.0
C4 A:B14906 4.1 29.1 1.0
C7 A:B14906 4.1 26.5 1.0
CAD A:HEM901 4.2 29.4 1.0
NA A:HEM901 4.3 27.1 1.0
CHD A:HEM901 4.4 28.6 1.0
C11 A:B14906 4.5 27.4 1.0
FE A:HEM901 4.5 30.2 1.0
CGD A:HEM901 4.7 32.4 1.0
CZ A:PHE363 4.7 39.4 1.0
C5 A:B14906 4.8 26.8 1.0
CMD A:HEM901 4.8 29.7 1.0
CD1 A:PHE363 4.8 39.1 1.0
CG1 A:VAL346 4.8 34.9 1.0
O1D A:HEM901 4.9 32.9 1.0
N6 A:B14906 4.9 26.3 1.0
CBA A:HEM901 5.0 33.3 1.0
C4C A:HEM901 5.0 27.7 1.0

Fluorine binding site 3 out of 4 in 3e7t

Go back to Fluorine Binding Sites List in 3e7t
Fluorine binding site 3 out of 4 in the Structure of Murine Inos Oxygenase Domain with Inhibitor Ar- C102222


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- C102222 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F906

b:34.3
occ:1.00
 F9 B:B14906 0.0 34.3 1.0
C4 B:B14906 1.3 32.1 1.0
C3 B:B14906 2.3 31.0 1.0
C4A B:B14906 2.4 32.5 1.0
N18 B:B14906 2.8 30.6 1.0
C5 B:B14906 2.9 32.0 1.0
CA B:GLY365 3.2 33.7 1.0
N B:GLY365 3.2 32.2 1.0
C B:GLY365 3.2 35.0 1.0
O B:TRP366 3.3 35.4 1.0
N B:TRP366 3.3 34.9 1.0
NB B:HEM901 3.3 29.1 1.0
C1B B:HEM901 3.4 29.0 1.0
C2 B:B14906 3.6 30.8 1.0
C4B B:HEM901 3.6 29.1 1.0
CG B:PRO344 3.6 27.1 1.0
C8A B:B14906 3.7 32.9 1.0
CHB B:HEM901 3.8 29.2 1.0
C2B B:HEM901 3.8 28.0 1.0
O B:GLY365 3.9 37.0 1.0
C B:TRP366 3.9 34.3 1.0
O B:PRO344 3.9 32.0 1.0
C3B B:HEM901 3.9 26.9 1.0
C1 B:B14906 4.1 32.9 1.0
CA B:TRP366 4.1 34.0 1.0
C4A B:HEM901 4.2 29.7 1.0
N6 B:B14906 4.2 32.1 1.0
CHC B:HEM901 4.2 30.0 1.0
CB B:PRO344 4.2 27.6 1.0
C B:ASN364 4.3 31.8 1.0
NA B:HEM901 4.4 28.5 1.0
FE B:HEM901 4.5 32.5 1.0
CMB B:HEM901 4.7 25.1 1.0
N8 B:B14906 4.8 32.7 1.0
C1C B:HEM901 4.8 30.8 1.0
C B:PRO344 4.8 31.5 1.0
CAB B:HEM901 4.8 26.6 1.0
NC B:HEM901 4.9 30.6 1.0
CA B:ASN364 4.9 31.8 1.0
N B:TYR367 4.9 34.2 1.0
CD B:PRO344 5.0 28.5 1.0

Fluorine binding site 4 out of 4 in 3e7t

Go back to Fluorine Binding Sites List in 3e7t
Fluorine binding site 4 out of 4 in the Structure of Murine Inos Oxygenase Domain with Inhibitor Ar- C102222


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- C102222 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F906

b:36.1
occ:1.00
 F10 B:B14906 0.0 36.1 1.0
C1 B:B14906 1.3 32.9 1.0
C8A B:B14906 2.3 32.9 1.0
C2 B:B14906 2.3 30.8 1.0
N8 B:B14906 2.8 32.7 1.0
CG2 B:VAL346 2.9 31.4 1.0
C4D B:HEM901 3.4 30.1 1.0
CBD B:HEM901 3.4 29.9 1.0
ND B:HEM901 3.6 29.9 1.0
C3D B:HEM901 3.6 29.4 1.0
O B:HOH2144 3.6 37.0 1.0
CHA B:HEM901 3.6 29.5 1.0
C3 B:B14906 3.6 31.0 1.0
C4A B:B14906 3.6 32.5 1.0
C1D B:HEM901 3.8 30.7 1.0
C2D B:HEM901 3.8 29.0 1.0
CE1 B:PHE363 4.0 29.1 1.0
CB B:VAL346 4.0 34.0 1.0
C7 B:B14906 4.1 32.4 1.0
C1A B:HEM901 4.1 29.1 1.0
C4 B:B14906 4.1 32.1 1.0
CAD B:HEM901 4.1 29.8 1.0
C11 B:B14906 4.4 32.2 1.0
NA B:HEM901 4.4 28.5 1.0
CHD B:HEM901 4.5 31.3 1.0
FE B:HEM901 4.6 32.5 1.0
CMD B:HEM901 4.7 27.7 1.0
CGD B:HEM901 4.7 32.3 1.0
C5 B:B14906 4.7 32.0 1.0
CZ B:PHE363 4.8 29.2 1.0
CD1 B:PHE363 4.8 30.1 1.0
CG1 B:VAL346 4.9 35.1 1.0
N6 B:B14906 4.9 32.1 1.0
O1D B:HEM901 4.9 33.0 1.0
CBA B:HEM901 4.9 34.0 1.0
C2A B:HEM901 5.0 29.3 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 18:14:28 2024

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