Bromine in PDB 6std: Scytalone Dehydratase Plus Inhibitor 3

All present enzymatic activity of Scytalone Dehydratase Plus Inhibitor 3:
4.2.1.94;

The structure of Scytalone Dehydratase Plus Inhibitor 3, PDB code: 6std was solved by Z.Wawrzak, T.Sandalova, J.J.Steffens, G.S.Basarab, T.Lundqvist, Y.Lindqvist, D.B.Jordan, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	8.00 / 1.80
Space group	I 2 2 2
Cell size a, b, c (Å), α, β, γ (°)	80.680, 91.410, 161.020, 90.00, 90.00, 90.00
R / Rfree (%)	19.5 / 22.4

The structure of Scytalone Dehydratase Plus Inhibitor 3 also contains other interesting chemical elements:

Calcium	(Ca)	5 atoms
Chlorine	(Cl)	6 atoms

The binding sites of Bromine atom in the Scytalone Dehydratase Plus Inhibitor 3 (pdb code 6std). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total 3 binding sites of Bromine where determined in the Scytalone Dehydratase Plus Inhibitor 3, PDB code: 6std:
Jump to Bromine binding site number: 1; 2; 3;

Bromine binding site 1 out of 3 in the Scytalone Dehydratase Plus Inhibitor 3


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 1 of Scytalone Dehydratase Plus Inhibitor 3 within 5.0Å range: probe atom residue distance (Å) B Occ A:Br601 b:23.6 occ:1.00 BR1 A:MS2601 0.0 23.6 1.0 C1 A:MS2601 1.9 20.7 1.0 C2A A:MS2601 2.9 20.7 1.0 C2B A:MS2601 2.9 19.4 1.0 O A:GLY165 3.3 24.1 1.0 C A:GLY165 3.4 23.6 1.0 N A:ARG166 3.8 26.0 1.0 CD2 A:LEU54 3.9 30.3 1.0 CA A:GLY165 4.0 24.3 1.0 CD2 A:PHE169 4.0 24.0 1.0 CE2 A:PHE53 4.1 31.9 1.0 CA A:ARG166 4.1 27.8 1.0 CG2 A:VAL75 4.1 17.9 1.0 C3A A:MS2601 4.2 18.5 1.0 C3B A:MS2601 4.2 19.5 1.0 CB A:PHE169 4.4 27.0 1.0 CG A:ARG166 4.6 42.0 1.0 CG A:PHE169 4.6 25.1 1.0 C4 A:MS2601 4.7 18.1 1.0 CZ A:PHE53 4.8 29.2 1.0 CE2 A:PHE169 5.0 22.5 1.0 CD2 A:PHE53 5.0 26.4 1.0 CB A:ARG166 5.0 32.0 1.0

Bromine binding site 2 out of 3 in the Scytalone Dehydratase Plus Inhibitor 3


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 2 of Scytalone Dehydratase Plus Inhibitor 3 within 5.0Å range: probe atom residue distance (Å) B Occ B:Br600 b:24.4 occ:1.00 BR1 B:MS2600 0.0 24.4 1.0 C1 B:MS2600 1.9 22.5 1.0 C2A B:MS2600 2.8 21.4 1.0 C2B B:MS2600 2.9 21.4 1.0 O B:GLY165 3.4 28.1 1.0 C B:GLY165 3.4 27.9 1.0 N B:ARG166 3.8 28.1 1.0 CA B:GLY165 4.0 27.7 1.0 CD2 B:PHE169 4.0 28.1 1.0 CG2 B:VAL75 4.1 23.8 1.0 CA B:ARG166 4.1 30.3 1.0 CD2 B:LEU54 4.1 26.6 1.0 CE2 B:PHE53 4.1 28.4 1.0 C3A B:MS2600 4.1 20.4 1.0 C3B B:MS2600 4.2 21.2 1.0 CB B:PHE169 4.3 31.0 1.0 CG B:PHE169 4.6 28.0 1.0 CG B:ARG166 4.7 38.8 1.0 C4 B:MS2600 4.7 19.0 1.0 CZ B:PHE53 4.8 31.8 1.0 CE2 B:PHE169 5.0 28.0 1.0 CB B:PHE162 5.0 22.7 1.0 CB B:ARG166 5.0 33.6 1.0

Bromine binding site 3 out of 3 in the Scytalone Dehydratase Plus Inhibitor 3


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 3 of Scytalone Dehydratase Plus Inhibitor 3 within 5.0Å range: probe atom residue distance (Å) B Occ C:Br602 b:23.3 occ:1.00 BR1 C:MS2602 0.0 23.3 1.0 C1 C:MS2602 1.9 21.7 1.0 C2B C:MS2602 2.8 20.7 1.0 C2A C:MS2602 2.9 18.8 1.0 O C:GLY165 3.3 22.4 1.0 C C:GLY165 3.4 22.7 1.0 N C:ARG166 3.8 24.1 1.0 CD2 C:LEU54 4.0 22.5 1.0 CA C:ARG166 4.0 26.1 1.0 CA C:GLY165 4.1 22.2 1.0 CD2 C:PHE169 4.1 25.5 1.0 CG2 C:VAL75 4.2 18.6 1.0 C3A C:MS2602 4.2 18.5 1.0 CE2 C:PHE53 4.2 27.8 1.0 C3B C:MS2602 4.2 17.7 1.0 CB C:PHE169 4.2 25.4 1.0 CG C:ARG166 4.5 35.7 1.0 CG C:PHE169 4.5 23.9 1.0 C4 C:MS2602 4.7 16.7 1.0 CZ C:PHE53 4.9 25.5 1.0 CB C:ARG166 4.9 30.8 1.0

Z.Wawrzak, T.Sandalova, J.J.Steffens, G.S.Basarab, T.Lundqvist, Y.Lindqvist, D.B.Jordan. High-Resolution Structures of Scytalone Dehydratase-Inhibitor Complexes Crystallized at Physiological pH. Proteins V. 35 425 1999.
ISSN: ISSN 0887-3585
PubMed: 10382670
DOI: 10.1002/(SICI)1097-0134(19990601)35:4<425::AID-PROT6>3.3.CO;2-T