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Bromine in PDB 4std: High Resolution Structures of Scytalone Dehydratase-Inhibitor Complexes Crystallized at Physiological pH

Enzymatic activity of High Resolution Structures of Scytalone Dehydratase-Inhibitor Complexes Crystallized at Physiological pH

All present enzymatic activity of High Resolution Structures of Scytalone Dehydratase-Inhibitor Complexes Crystallized at Physiological pH:
4.2.1.94;

Protein crystallography data

The structure of High Resolution Structures of Scytalone Dehydratase-Inhibitor Complexes Crystallized at Physiological pH, PDB code: 4std 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 / 2.15
Space group P 42 21 2
Cell size a, b, c (Å), α, β, γ (°) 119.850, 119.850, 80.370, 90.00, 90.00, 90.00
R / Rfree (%) 22.4 / 27.8

Other elements in 4std:

The structure of High Resolution Structures of Scytalone Dehydratase-Inhibitor Complexes Crystallized at Physiological pH also contains other interesting chemical elements:

Fluorine (F) 3 atoms

Bromine Binding Sites:

The binding sites of Bromine atom in the High Resolution Structures of Scytalone Dehydratase-Inhibitor Complexes Crystallized at Physiological pH (pdb code 4std). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total 3 binding sites of Bromine where determined in the High Resolution Structures of Scytalone Dehydratase-Inhibitor Complexes Crystallized at Physiological pH, PDB code: 4std:
Jump to Bromine binding site number: 1; 2; 3;

Bromine binding site 1 out of 3 in 4std

Go back to Bromine Binding Sites List in 4std
Bromine binding site 1 out of 3 in the High Resolution Structures of Scytalone Dehydratase-Inhibitor Complexes Crystallized at Physiological pH


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 1 of High Resolution Structures of Scytalone Dehydratase-Inhibitor Complexes Crystallized at Physiological pH within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Br173

b:30.4
occ:1.00
 BR4 A:BFS173 0.0 30.4 1.0
C4' A:BFS173 1.8 40.5 1.0
C3' A:BFS173 2.8 41.8 1.0
C5' A:BFS173 2.8 39.0 1.0
O A:GLY165 3.7 45.7 1.0
C A:GLY165 3.7 48.1 1.0
N A:ARG166 4.0 48.6 1.0
C2' A:BFS173 4.1 40.2 1.0
CD1 A:LEU54 4.1 45.7 1.0
C6' A:BFS173 4.1 35.6 1.0
CA A:GLY165 4.2 47.1 1.0
CB A:PHE162 4.3 46.9 1.0
CG2 A:VAL75 4.3 38.1 1.0
CA A:ARG166 4.4 80.4 1.0
CG A:ARG166 4.5 83.2 1.0
CG A:LEU54 4.5 45.9 1.0
CG A:PHE162 4.6 43.5 1.0
C1' A:BFS173 4.6 37.4 1.0
CE2 A:PHE53 4.7 36.0 1.0
CD2 A:LEU54 4.7 48.1 1.0
CG1 A:VAL75 4.8 38.3 1.0
CD1 A:PHE162 4.8 42.2 1.0
CB A:PHE169 5.0 86.3 1.0
CD2 A:PHE169 5.0 81.7 1.0

Bromine binding site 2 out of 3 in 4std

Go back to Bromine Binding Sites List in 4std
Bromine binding site 2 out of 3 in the High Resolution Structures of Scytalone Dehydratase-Inhibitor Complexes Crystallized at Physiological pH


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 2 of High Resolution Structures of Scytalone Dehydratase-Inhibitor Complexes Crystallized at Physiological pH within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Br174

b:35.3
occ:1.00
 BR4 B:BFS174 0.0 35.3 1.0
C4' B:BFS174 1.8 33.2 1.0
C5' B:BFS174 2.8 49.1 1.0
C3' B:BFS174 2.8 49.9 1.0
O B:GLY165 3.8 49.6 1.0
C B:GLY165 3.8 42.9 1.0
CD1 B:LEU54 4.1 32.7 1.0
C6' B:BFS174 4.1 44.9 1.0
N B:ARG166 4.1 46.0 1.0
C2' B:BFS174 4.1 45.2 1.0
CA B:GLY165 4.2 42.3 1.0
CD2 B:LEU54 4.3 37.0 1.0
CG B:LEU54 4.4 34.5 1.0
CE2 B:PHE53 4.4 39.2 1.0
CG2 B:VAL75 4.4 49.2 1.0
CA B:ARG166 4.5 48.9 1.0
CG B:ARG166 4.6 84.1 1.0
CB B:PHE162 4.6 35.9 1.0
CB B:PHE169 4.6 84.7 1.0
C1' B:BFS174 4.7 44.4 1.0
CD2 B:PHE169 4.7 81.9 1.0
CG B:PHE162 4.7 38.4 1.0
CG1 B:VAL75 4.9 44.0 1.0

Bromine binding site 3 out of 3 in 4std

Go back to Bromine Binding Sites List in 4std
Bromine binding site 3 out of 3 in the High Resolution Structures of Scytalone Dehydratase-Inhibitor Complexes Crystallized at Physiological pH


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 3 of High Resolution Structures of Scytalone Dehydratase-Inhibitor Complexes Crystallized at Physiological pH within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Br175

b:47.7
occ:1.00
 BR4 C:BFS175 0.0 47.7 1.0
C4' C:BFS175 1.8 32.9 1.0
C5' C:BFS175 2.8 32.5 1.0
C3' C:BFS175 2.8 33.3 1.0
C C:GLY165 3.7 47.9 1.0
O C:GLY165 3.7 47.3 1.0
CD2 C:LEU54 4.0 32.9 1.0
CA C:GLY165 4.0 46.5 1.0
C6' C:BFS175 4.1 31.0 1.0
N C:ARG166 4.1 47.4 1.0
C2' C:BFS175 4.1 32.2 1.0
CD1 C:LEU54 4.2 43.7 1.0
CZ C:PHE53 4.3 41.8 1.0
CE2 C:PHE53 4.3 32.1 1.0
CG2 C:VAL75 4.4 41.2 1.0
CB C:PHE162 4.5 32.2 1.0
CD2 C:PHE169 4.6 81.3 1.0
CG C:LEU54 4.6 50.0 1.0
CA C:ARG166 4.6 48.8 1.0
C1' C:BFS175 4.6 33.6 1.0
CG C:PHE162 4.7 30.1 1.0
CB C:PHE169 4.8 85.2 1.0
CG C:ARG166 5.0 83.2 1.0
CD1 C:PHE162 5.0 46.0 1.0

Reference:

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
Page generated: Wed Jul 10 22:28:03 2024

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