Bromine in PDB 1m9t: Inducible Nitric Oxide Synthase with 3-Bromo-7-Nitroindazole Bound

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

The structure of Inducible Nitric Oxide Synthase with 3-Bromo-7-Nitroindazole Bound, PDB code: 1m9t 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)	19.94 / 2.40
Space group	P 61 2 2
Cell size a, b, c (Å), α, β, γ (°)	214.422, 214.422, 113.267, 90.00, 90.00, 120.00
R / Rfree (%)	25 / 28.4

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

Iron

(Fe)

2 atoms

The binding sites of Bromine atom in the Inducible Nitric Oxide Synthase with 3-Bromo-7-Nitroindazole Bound (pdb code 1m9t). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total 2 binding sites of Bromine where determined in the Inducible Nitric Oxide Synthase with 3-Bromo-7-Nitroindazole Bound, PDB code: 1m9t:
Jump to Bromine binding site number: 1; 2;

Bromine binding site 1 out of 2 in the Inducible 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 Inducible Nitric Oxide Synthase with 3-Bromo-7-Nitroindazole Bound within 5.0Å range: probe atom residue distance (Å) B Occ A:Br906 b:54.7 occ:1.00 BR A:INE906 0.0 54.7 1.0 C3 A:INE906 1.8 47.5 1.0 N2 A:INE906 2.8 46.4 1.0 C9 A:INE906 2.9 44.1 1.0 C4 A:INE906 3.5 45.5 1.0 NC A:HEM901 3.6 31.7 1.0 CD1 A:PHE363 3.6 32.1 1.0 CA A:ASN364 3.7 36.0 1.0 C1C A:HEM901 3.7 35.1 1.0 N A:GLY365 3.7 39.5 1.0 CE1 A:PHE363 3.7 32.6 1.0 O A:PHE363 3.8 33.8 1.0 C4C A:HEM901 3.8 32.4 1.0 C A:ASN364 3.9 37.5 1.0 N1 A:INE906 3.9 43.2 1.0 O A:PRO344 3.9 39.8 1.0 C8 A:INE906 4.0 44.4 1.0 C2C A:HEM901 4.1 33.3 1.0 CG2 A:VAL346 4.1 41.5 1.0 C3C A:HEM901 4.2 31.7 1.0 CHC A:HEM901 4.3 34.1 1.0 N A:ASN364 4.3 33.9 1.0 C A:PHE363 4.3 34.2 1.0 CHD A:HEM901 4.4 32.6 1.0 FE A:HEM901 4.4 34.2 1.0 N A:VAL346 4.4 40.5 1.0 NB A:HEM901 4.6 31.0 1.0 CA A:GLY365 4.6 41.6 1.0 ND A:HEM901 4.6 33.1 1.0 C4B A:HEM901 4.7 32.0 1.0 C A:PRO344 4.7 40.4 1.0 CB A:VAL346 4.7 42.1 1.0 C1D A:HEM901 4.8 32.7 1.0 O A:ASN364 4.8 36.2 1.0 CG A:PHE363 4.9 32.9 1.0 CB A:ASN364 4.9 33.9 1.0 CMC A:HEM901 4.9 32.6 1.0 CA A:ALA345 5.0 40.8 1.0

Bromine binding site 2 out of 2 in the Inducible 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 Inducible Nitric Oxide Synthase with 3-Bromo-7-Nitroindazole Bound within 5.0Å range: probe atom residue distance (Å) B Occ B:Br907 b:50.2 occ:1.00 BR B:INE907 0.0 50.2 1.0 C3 B:INE907 1.7 46.5 1.0 N2 B:INE907 2.8 45.3 1.0 C9 B:INE907 2.8 43.6 1.0 C4 B:INE907 3.5 44.7 1.0 NC B:HEM901 3.6 32.0 1.0 CD1 B:PHE363 3.6 30.6 1.0 CE1 B:PHE363 3.7 32.6 1.0 CA B:ASN364 3.8 35.8 1.0 N B:GLY365 3.8 39.0 1.0 C1C B:HEM901 3.8 33.6 1.0 C4C B:HEM901 3.8 34.1 1.0 O B:PHE363 3.9 33.5 1.0 N1 B:INE907 3.9 43.5 1.0 O B:PRO344 4.0 40.6 1.0 C B:ASN364 4.0 36.5 1.0 C8 B:INE907 4.0 43.1 1.0 CG2 B:VAL346 4.1 41.6 1.0 C2C B:HEM901 4.1 31.2 1.0 C3C B:HEM901 4.2 31.4 1.0 CHC B:HEM901 4.3 31.8 1.0 N B:ASN364 4.3 34.5 1.0 CHD B:HEM901 4.3 33.8 1.0 C B:PHE363 4.4 35.4 1.0 FE B:HEM901 4.4 38.1 1.0 N B:VAL346 4.5 40.8 1.0 NB B:HEM901 4.5 30.7 1.0 ND B:HEM901 4.5 33.1 1.0 CA B:GLY365 4.7 41.2 1.0 C1D B:HEM901 4.7 32.7 1.0 C4B B:HEM901 4.7 31.2 1.0 C B:PRO344 4.7 39.8 1.0 CB B:VAL346 4.7 41.9 1.0 O B:ASN364 4.8 36.1 1.0 CMC B:HEM901 4.9 32.0 1.0 CG B:PHE363 4.9 31.8 1.0 CB B:ASN364 4.9 34.1 1.0 C5 B:INE907 5.0 46.9 1.0 CA B:ALA345 5.0 39.5 1.0

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