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Bromine in PDB 1m9r: Human Endothelial Nitric Oxide Synthase with 3-Bromo-7- Nitroindazole Bound

Enzymatic activity of Human Endothelial Nitric Oxide Synthase with 3-Bromo-7- Nitroindazole Bound

All present enzymatic activity of Human Endothelial Nitric Oxide Synthase with 3-Bromo-7- Nitroindazole Bound:
1.14.13.39;

Protein crystallography data

The structure of Human Endothelial Nitric Oxide Synthase with 3-Bromo-7- Nitroindazole Bound, PDB code: 1m9r was solved by R.J.Rosenfeld, E.D.Garcin, K.Panda, G.Andersson, A.Aberg, A.V.Wallace, D.J.Stuehr, 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) 29.65 / 2.56
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 68.625, 90.280, 155.490, 90.00, 90.00, 90.00
R / Rfree (%) 20.8 / 26.6

Other elements in 1m9r:

The structure of Human Endothelial Nitric Oxide Synthase with 3-Bromo-7- Nitroindazole Bound also contains other interesting chemical elements:

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

Bromine Binding Sites:

The binding sites of Bromine atom in the Human Endothelial Nitric Oxide Synthase with 3-Bromo-7- Nitroindazole Bound (pdb code 1m9r). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total 4 binding sites of Bromine where determined in the Human Endothelial Nitric Oxide Synthase with 3-Bromo-7- Nitroindazole Bound, PDB code: 1m9r:
Jump to Bromine binding site number: 1; 2; 3; 4;

Bromine binding site 1 out of 4 in 1m9r

Go back to Bromine Binding Sites List in 1m9r
Bromine binding site 1 out of 4 in the Human Endothelial Nitric Oxide Synthase with 3-Bromo-7- Nitroindazole Bound


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 1 of Human Endothelial Nitric Oxide Synthase with 3-Bromo-7- Nitroindazole Bound within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Br906

b:45.0
occ:1.00
 BR A:INE906 0.0 45.0 1.0
C3 A:INE906 1.8 44.8 1.0
N2 A:INE906 2.8 45.3 1.0
C9 A:INE906 2.9 44.8 1.0
C1C A:HEM901 3.5 37.6 1.0
C4 A:INE906 3.5 45.0 1.0
CD1 A:PHE353 3.5 36.3 1.0
CA A:SER354 3.6 33.9 1.0
NC A:HEM901 3.6 37.6 1.0
O A:PRO334 3.7 34.2 1.0
N A:GLY355 3.7 34.9 1.0
CE1 A:PHE353 3.8 36.1 1.0
C2C A:HEM901 3.8 38.5 1.0
O A:PHE353 3.8 36.9 1.0
C A:SER354 3.9 34.6 1.0
CHC A:HEM901 3.9 37.6 1.0
N1 A:INE906 3.9 44.2 1.0
C4C A:HEM901 4.0 38.7 1.0
C8 A:INE906 4.0 44.0 1.0
N A:SER354 4.1 35.2 1.0
C3C A:HEM901 4.1 39.5 1.0
C A:PHE353 4.2 36.0 1.0
CG2 A:VAL336 4.2 32.5 1.0
CMC A:HEM901 4.4 36.6 1.0
C4B A:HEM901 4.5 38.0 1.0
N A:VAL336 4.5 36.1 1.0
CHD A:HEM901 4.7 40.9 1.0
C A:PRO334 4.7 34.5 1.0
FE A:HEM901 4.7 36.7 1.0
CA A:GLY355 4.7 35.0 1.0
NB A:HEM901 4.7 39.2 1.0
CG A:PHE353 4.7 34.3 1.0
CB A:SER354 4.7 34.1 1.0
O A:SER354 4.9 35.6 1.0
CB A:VAL336 4.9 36.3 1.0
CA A:ALA335 4.9 33.5 1.0
C5 A:INE906 4.9 44.3 1.0

Bromine binding site 2 out of 4 in 1m9r

Go back to Bromine Binding Sites List in 1m9r
Bromine binding site 2 out of 4 in the Human Endothelial Nitric Oxide Synthase with 3-Bromo-7- Nitroindazole Bound


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 2 of Human Endothelial Nitric Oxide Synthase with 3-Bromo-7- Nitroindazole Bound within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Br903

b:74.0
occ:0.90
 BR A:INE903 0.0 74.0 0.9
C3 A:INE903 1.7 70.4 0.9
N2 A:INE903 2.8 70.3 0.9
C9 A:INE903 2.9 68.1 0.9
C4 A:INE903 3.5 66.0 0.9
NE1 B:TRP447 3.5 43.0 1.0
CD1 B:TRP447 3.5 41.9 1.0
NH1 B:ARG365 3.8 52.5 1.0
CE2 B:TRP447 3.8 42.2 1.0
CG B:TRP447 3.9 41.7 1.0
N1 A:INE903 3.9 67.8 0.9
O B:ALA446 4.0 35.9 1.0
CD2 B:TRP447 4.0 43.5 1.0
C8 A:INE903 4.1 66.0 0.9
CZ A:PHE460 4.2 43.9 1.0
CE1 A:PHE460 4.3 45.0 1.0
CA B:TRP447 4.3 35.6 1.0
O B:HOH630 4.4 52.5 1.0
CZ2 B:TRP447 4.6 46.5 1.0
CB B:TRP447 4.6 36.9 1.0
C B:ALA446 4.7 36.2 1.0
N B:TRP447 4.9 35.6 1.0
C5 A:INE903 4.9 66.0 0.9
CZ B:ARG365 4.9 50.2 1.0
CE3 B:TRP447 4.9 46.3 1.0

Bromine binding site 3 out of 4 in 1m9r

Go back to Bromine Binding Sites List in 1m9r
Bromine binding site 3 out of 4 in the Human Endothelial Nitric Oxide Synthase with 3-Bromo-7- Nitroindazole Bound


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 3 of Human Endothelial Nitric Oxide Synthase with 3-Bromo-7- Nitroindazole Bound within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Br907

b:47.7
occ:1.00
 BR B:INE907 0.0 47.7 1.0
C3 B:INE907 1.8 44.4 1.0
N2 B:INE907 2.8 42.9 1.0
C9 B:INE907 2.9 44.4 1.0
CD1 B:PHE353 3.3 35.2 1.0
C4 B:INE907 3.5 43.9 1.0
C1C B:HEM901 3.5 33.5 1.0
CA B:SER354 3.5 32.5 1.0
CE1 B:PHE353 3.6 35.4 1.0
O B:PRO334 3.6 38.6 1.0
NC B:HEM901 3.7 33.8 1.0
O B:PHE353 3.7 33.0 1.0
C2C B:HEM901 3.8 33.9 1.0
N B:GLY355 3.8 33.0 1.0
N1 B:INE907 3.9 43.6 1.0
C B:SER354 3.9 33.3 1.0
CHC B:HEM901 4.0 33.5 1.0
C4C B:HEM901 4.0 33.0 1.0
N B:SER354 4.0 32.7 1.0
C8 B:INE907 4.0 43.7 1.0
C B:PHE353 4.1 33.7 1.0
C3C B:HEM901 4.1 33.1 1.0
CMC B:HEM901 4.4 35.1 1.0
CG2 B:VAL336 4.5 39.3 1.0
C4B B:HEM901 4.6 32.2 1.0
CG B:PHE353 4.6 35.0 1.0
C B:PRO334 4.6 39.2 1.0
N B:VAL336 4.7 40.5 1.0
CHD B:HEM901 4.7 35.1 1.0
CB B:SER354 4.7 31.1 1.0
NB B:HEM901 4.8 32.6 1.0
CA B:GLY355 4.8 31.6 1.0
FE B:HEM901 4.9 31.9 1.0
O B:SER354 4.9 33.5 1.0
C5 B:INE907 4.9 46.0 1.0
CZ B:PHE353 4.9 35.5 1.0
CAC B:HEM901 5.0 31.9 1.0

Bromine binding site 4 out of 4 in 1m9r

Go back to Bromine Binding Sites List in 1m9r
Bromine binding site 4 out of 4 in the Human Endothelial Nitric Oxide Synthase with 3-Bromo-7- Nitroindazole Bound


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 4 of Human Endothelial Nitric Oxide Synthase with 3-Bromo-7- Nitroindazole Bound within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Br902

b:60.3
occ:0.80
 BR B:INE902 0.0 60.3 0.8
C3 B:INE902 1.7 59.8 0.8
N2 B:INE902 2.8 59.5 0.8
C9 B:INE902 2.9 57.8 0.8
C4 B:INE902 3.4 58.1 0.8
NH2 A:ARG365 3.5 47.0 1.0
NE1 A:TRP447 3.6 55.4 1.0
CD1 A:TRP447 3.6 53.1 1.0
CE2 A:TRP447 3.8 55.2 1.0
CG A:TRP447 3.9 51.2 1.0
N1 B:INE902 3.9 58.6 0.8
O A:HOH729 3.9 30.0 1.0
CZ B:PHE460 4.0 31.6 1.0
C8 B:INE902 4.0 57.5 0.8
CD2 A:TRP447 4.1 52.6 1.0
O A:ALA446 4.2 36.6 1.0
CE1 B:PHE460 4.3 33.0 1.0
CZ A:ARG365 4.4 43.0 1.0
CA A:TRP447 4.5 42.2 1.0
NE A:ARG365 4.5 42.4 1.0
CZ2 A:TRP447 4.5 57.2 1.0
CB A:TRP447 4.8 45.3 1.0
C5 B:INE902 4.8 59.7 0.8
CE3 A:TRP447 4.9 55.5 1.0
C A:ALA446 4.9 39.7 1.0

Reference:

R.J.Rosenfeld, E.D.Garcin, K.Panda, G.Andersson, A.Aberg, A.V.Wallace, G.M.Morris, A.J.Olson, D.J.Stuehr, J.A.Tainer, E.D.Getzoff. Conformational Changes in Nitric Oxide Synthases Induced By Chlorzoxazone and Nitroindazoles: Crystallographic and Computational Analyses of Inhibitor Potency Biochemistry V. 41 13915 2002.
ISSN: ISSN 0006-2960
PubMed: 12437348
DOI: 10.1021/BI026313J
Page generated: Sat Dec 12 02:02:29 2020

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