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Fluorine 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:

Bromine (Br) 3 atoms

Fluorine Binding Sites:

The binding sites of Fluorine 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 Fluorine atom.
In total 3 binding sites of Fluorine where determined in the High Resolution Structures of Scytalone Dehydratase-Inhibitor Complexes Crystallized at Physiological pH, PDB code: 4std:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in 4std

Go back to Fluorine Binding Sites List in 4std
Fluorine 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 Fluorine with other atoms in the F 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:F173

b:34.4
occ:1.00
 F5 A:BFS173 0.0 34.4 1.0
C5 A:BFS173 1.3 31.5 1.0
C6 A:BFS173 2.3 31.7 1.0
C4 A:BFS173 2.3 31.0 1.0
CB A:ALA127 3.1 26.7 1.0
CZ A:PHE158 3.3 41.0 1.0
CE1 A:HIS110 3.5 31.7 1.0
CE1 A:PHE158 3.6 38.0 1.0
C3 A:BFS173 3.6 31.4 1.0
C1 A:BFS173 3.6 31.5 1.0
CD1 A:ILE151 3.6 31.3 1.0
CB A:VAL108 3.8 26.4 1.0
CG2 A:VAL108 4.1 26.6 1.0
C2 A:BFS173 4.1 28.1 1.0
CE2 A:PHE158 4.1 43.4 1.0
NE2 A:HIS110 4.2 31.7 1.0
CG1 A:VAL108 4.3 25.3 1.0
O A:HOH187 4.3 39.6 1.0
CA A:ALA127 4.4 28.9 1.0
HN A:BFS173 4.5 0.0 0.0
CD1 A:PHE158 4.5 41.3 1.0
CG1 A:ILE151 4.6 30.1 1.0
ND1 A:HIS110 4.6 32.8 1.0
O A:VAL108 4.7 28.9 1.0
N A:ALA127 4.8 30.7 1.0
C A:BFS173 4.9 35.8 1.0
CD2 A:PHE158 4.9 45.4 1.0

Fluorine binding site 2 out of 3 in 4std

Go back to Fluorine Binding Sites List in 4std
Fluorine 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 Fluorine with other atoms in the F 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:F174

b:31.7
occ:1.00
 F5 B:BFS174 0.0 31.7 1.0
C5 B:BFS174 1.3 29.3 1.0
C6 B:BFS174 2.4 30.1 1.0
C4 B:BFS174 2.4 26.1 1.0
CB B:ALA127 3.0 26.2 1.0
CE1 B:HIS110 3.5 25.1 1.0
CB B:VAL108 3.6 22.1 1.0
CE1 B:PHE158 3.6 37.0 1.0
C3 B:BFS174 3.6 25.0 1.0
C1 B:BFS174 3.6 28.2 1.0
CZ B:PHE158 3.7 37.7 1.0
CG2 B:VAL108 3.8 25.1 1.0
CD1 B:ILE151 4.1 30.1 1.0
CG1 B:VAL108 4.1 24.7 1.0
C2 B:BFS174 4.1 24.1 1.0
O B:HOH189 4.1 39.2 1.0
NE2 B:HIS110 4.3 21.2 1.0
CA B:ALA127 4.4 28.2 1.0
HN B:BFS174 4.5 0.0 0.0
CD1 B:PHE158 4.5 36.0 1.0
O B:VAL108 4.5 30.3 1.0
ND1 B:HIS110 4.5 25.3 1.0
CE2 B:PHE158 4.6 39.1 1.0
N B:ALA127 4.8 26.5 1.0
CG1 B:ILE151 4.8 25.8 1.0
CA B:VAL108 4.8 25.7 1.0
C B:BFS174 4.9 29.4 1.0

Fluorine binding site 3 out of 3 in 4std

Go back to Fluorine Binding Sites List in 4std
Fluorine 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 Fluorine with other atoms in the F 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:F175

b:34.1
occ:1.00
 F5 C:BFS175 0.0 34.1 1.0
C5 C:BFS175 1.3 34.3 1.0
C4 C:BFS175 2.3 35.4 1.0
C6 C:BFS175 2.3 33.9 1.0
CB C:ALA127 3.2 25.8 1.0
CE1 C:PHE158 3.2 35.3 1.0
CZ C:PHE158 3.4 39.6 1.0
CE1 C:HIS110 3.6 39.8 1.0
C3 C:BFS175 3.6 34.1 1.0
C1 C:BFS175 3.6 35.7 1.0
CB C:VAL108 3.9 29.5 1.0
CD1 C:ILE151 3.9 42.1 1.0
CG2 C:VAL108 4.1 26.4 1.0
C2 C:BFS175 4.1 32.4 1.0
CD1 C:PHE158 4.2 36.1 1.0
CG1 C:VAL108 4.3 32.1 1.0
NE2 C:HIS110 4.4 38.8 1.0
CE2 C:PHE158 4.4 38.9 1.0
O C:HOH188 4.4 47.4 1.0
HN C:BFS175 4.5 0.0 0.0
CA C:ALA127 4.5 30.9 1.0
ND1 C:HIS110 4.6 40.6 1.0
CG1 C:ILE151 4.6 38.8 1.0
O C:VAL108 4.8 24.6 1.0
C C:BFS175 4.9 36.4 1.0
N C:ALA127 4.9 31.8 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: Thu Aug 1 05:41:58 2024

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