Bromine in PDB 3g4z: Crystal Structure of Nisod Y9F Mutant at 1.9 A

All present enzymatic activity of Crystal Structure of Nisod Y9F Mutant at 1.9 A:
1.15.1.1;

The structure of Crystal Structure of Nisod Y9F Mutant at 1.9 A, PDB code: 3g4z was solved by S.C.Garman, A.I.Guce, R.W.Herbst, P.A.Bryngelson, D.E.Cabelli, K.A.Higgins, K.C.Ryan, M.J.Maroney, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	20.91 / 1.87
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	59.876, 111.577, 111.553, 90.00, 90.00, 90.00
R / Rfree (%)	18.3 / 25.4

The structure of Crystal Structure of Nisod Y9F Mutant at 1.9 A also contains other interesting chemical elements:

Nickel

(Ni)

3 atoms

The binding sites of Bromine atom in the Crystal Structure of Nisod Y9F Mutant at 1.9 A (pdb code 3g4z). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total 3 binding sites of Bromine where determined in the Crystal Structure of Nisod Y9F Mutant at 1.9 A, PDB code: 3g4z:
Jump to Bromine binding site number: 1; 2; 3;

Bromine binding site 1 out of 3 in the Crystal Structure of Nisod Y9F Mutant at 1.9 A


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 1 of Crystal Structure of Nisod Y9F Mutant at 1.9 A within 5.0Å range: probe atom residue distance (Å) B Occ A:Br301 b:0.1 occ:1.00 O A:HOH355 2.9 41.0 1.0 CA A:PRO5 3.2 50.2 1.0 CB A:PRO5 3.2 50.2 1.0 N A:CYS6 3.3 49.2 1.0 CZ A:PHE9 3.5 34.3 1.0 CE1 A:PHE9 3.7 32.2 1.0 N A:ASP3 3.7 49.2 1.0 C A:PRO5 3.8 50.0 1.0 O A:HOH170 3.8 45.4 1.0 CA A:ASP3 3.8 49.2 1.0 N A:GLY7 3.9 45.0 1.0 NI A:NI201 3.9 34.0 0.5 N A:LEU4 4.0 49.6 1.0 C A:ASP3 4.1 49.3 1.0 N A:HIS1 4.1 47.6 0.5 N A:PRO5 4.4 50.3 1.0 CA A:CYS6 4.5 48.2 1.0 O A:HOH189 4.6 38.5 1.0 CG A:PRO5 4.6 50.6 1.0 CE2 A:PHE9 4.7 32.3 1.0 N A:CYS2 4.7 49.1 1.0 CA A:GLY7 4.7 42.8 1.0 C A:CYS6 4.7 46.9 1.0 O A:ASP61 4.8 27.2 1.0 SG A:CYS6 4.8 51.1 1.0 CB A:ASP61 4.9 24.7 1.0 O A:ASP3 4.9 49.1 1.0 C A:CYS2 4.9 49.2 1.0 CA A:HIS1 4.9 47.8 0.5 SG A:CYS2 4.9 52.0 1.0 O A:PRO5 5.0 50.2 1.0 CD1 A:PHE9 5.0 32.1 1.0

Bromine binding site 2 out of 3 in the Crystal Structure of Nisod Y9F Mutant at 1.9 A


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 2 of Crystal Structure of Nisod Y9F Mutant at 1.9 A within 5.0Å range: probe atom residue distance (Å) B Occ B:Br302 b:0.4 occ:1.00 CZ B:PHE9 3.4 30.3 1.0 CB B:PRO5 3.5 57.9 1.0 O B:HOH373 3.5 48.7 1.0 O B:ASP61 3.6 25.2 1.0 CB B:ASP61 3.7 22.0 1.0 CA B:ASP3 3.7 60.6 1.0 CA B:PRO5 3.8 57.7 1.0 OD1 B:ASP3 3.9 59.4 1.0 CE1 B:PHE9 4.0 32.1 1.0 N B:ASP3 4.2 61.5 1.0 C B:ASP61 4.3 24.1 1.0 OD2 B:ASP61 4.3 28.5 1.0 CG B:ASP61 4.4 24.8 1.0 C B:ASP3 4.4 60.1 1.0 CA B:ASP61 4.4 23.4 1.0 CE2 B:PHE9 4.4 30.4 1.0 N B:LEU4 4.5 59.5 1.0 CG B:ASP3 4.7 59.8 1.0 N B:PRO5 4.7 58.0 1.0 CB B:ASP3 4.7 60.8 1.0 N B:CYS6 4.8 55.8 1.0 CG B:PRO5 4.8 58.0 1.0 C B:PRO5 4.8 57.0 1.0

Bromine binding site 3 out of 3 in the Crystal Structure of Nisod Y9F Mutant at 1.9 A


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 3 of Crystal Structure of Nisod Y9F Mutant at 1.9 A within 5.0Å range: probe atom residue distance (Å) B Occ C:Br303 b:0.7 occ:1.00 CA C:PRO5 3.3 49.5 1.0 N C:ASP3 3.5 50.3 1.0 CZ C:PHE9 3.5 34.1 1.0 CB C:PRO5 3.5 49.2 1.0 N C:CYS6 3.7 48.8 1.0 CA C:ASP3 3.7 49.4 1.0 CE1 C:PHE9 4.0 32.0 1.0 N C:HIS1 4.0 52.1 1.0 C C:PRO5 4.0 49.2 1.0 NI C:NI203 4.0 40.7 0.5 N C:LEU4 4.0 49.0 1.0 C C:ASP3 4.1 49.2 1.0 N C:CYS2 4.2 52.0 1.0 O C:HOH300 4.2 46.2 1.0 N C:GLY7 4.2 45.1 1.0 N C:PRO5 4.4 49.5 1.0 CE2 C:PHE9 4.6 31.8 1.0 CA C:HIS1 4.6 52.8 1.0 C C:HIS1 4.6 52.2 1.0 CB C:ASP61 4.6 24.5 1.0 C C:CYS2 4.7 50.9 1.0 OD1 C:ASP3 4.8 43.9 1.0 O C:ASP61 4.8 26.0 1.0 OD1 C:ASP61 4.8 31.8 1.0 CA C:CYS6 4.9 47.7 1.0 CG C:PRO5 5.0 49.5 1.0

R.W.Herbst, A.Guce, P.A.Bryngelson, K.A.Higgins, K.C.Ryan, D.E.Cabelli, S.C.Garman, M.J.Maroney. Role of Conserved Tyrosine Residues in Nisod Catalysis: A Case of Convergent Evolution Biochemistry V. 48 3354 2009.
ISSN: ISSN 0006-2960
PubMed: 19183068
DOI: 10.1021/BI802029T