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Fluorine in PDB 5std: Scytalone Dehydratase Plus Inhibitor 2

Enzymatic activity of Scytalone Dehydratase Plus Inhibitor 2

All present enzymatic activity of Scytalone Dehydratase Plus Inhibitor 2:
4.2.1.94;

Protein crystallography data

The structure of Scytalone Dehydratase Plus Inhibitor 2, PDB code: 5std 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) 20.00 / 1.95
Space group I 2 2 2
Cell size a, b, c (Å), α, β, γ (°) 81.620, 92.290, 164.020, 90.00, 90.00, 90.00
R / Rfree (%) 21.2 / 25.9

Other elements in 5std:

The structure of Scytalone Dehydratase Plus Inhibitor 2 also contains other interesting chemical elements:

Calcium (Ca) 3 atoms

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Scytalone Dehydratase Plus Inhibitor 2 (pdb code 5std). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 6 binding sites of Fluorine where determined in the Scytalone Dehydratase Plus Inhibitor 2, PDB code: 5std:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6;

Fluorine binding site 1 out of 6 in 5std

Go back to Fluorine Binding Sites List in 5std
Fluorine binding site 1 out of 6 in the Scytalone Dehydratase Plus Inhibitor 2


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Scytalone Dehydratase Plus Inhibitor 2 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F175

b:17.9
occ:1.00
 F28 A:UNN175 0.0 17.9 1.0
C2 A:UNN175 1.3 15.9 1.0
C1 A:UNN175 2.4 17.4 1.0
C3 A:UNN175 2.4 15.7 1.0
F29 A:UNN175 2.8 18.3 1.0
CB A:ALA127 3.0 8.0 1.0
CB A:VAL108 3.5 9.5 1.0
CE1 A:HIS110 3.5 15.4 1.0
CZ A:PHE158 3.5 23.1 1.0
CE1 A:PHE158 3.6 19.7 1.0
C4 A:UNN175 3.7 10.5 1.0
C10 A:UNN175 3.7 15.1 1.0
CD1 A:ILE151 3.7 24.6 1.0
CG2 A:VAL108 3.8 9.7 1.0
CG1 A:VAL108 3.9 7.8 1.0
NE2 A:HIS110 4.2 12.7 1.0
C5 A:UNN175 4.2 16.3 1.0
CA A:ALA127 4.3 9.8 1.0
CE2 A:PHE158 4.4 21.6 1.0
O A:VAL108 4.4 13.6 1.0
O A:HOH538 4.5 5.8 1.0
ND1 A:HIS110 4.5 9.6 1.0
N A:ALA127 4.6 11.7 1.0
CD1 A:PHE158 4.6 16.2 1.0
CG1 A:ILE151 4.6 17.4 1.0
CA A:VAL108 4.7 11.9 1.0
C A:ALA127 4.8 10.5 1.0
C9 A:UNN175 4.9 11.5 1.0
C22 A:UNN175 4.9 23.4 1.0
O A:ALA127 5.0 12.7 1.0

Fluorine binding site 2 out of 6 in 5std

Go back to Fluorine Binding Sites List in 5std
Fluorine binding site 2 out of 6 in the Scytalone Dehydratase Plus Inhibitor 2


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Scytalone Dehydratase Plus Inhibitor 2 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F175

b:18.3
occ:1.00
 F29 A:UNN175 0.0 18.3 1.0
C3 A:UNN175 1.3 15.7 1.0
C4 A:UNN175 2.4 10.5 1.0
C2 A:UNN175 2.4 15.9 1.0
F28 A:UNN175 2.8 17.9 1.0
CB A:SER129 3.1 11.9 1.0
CG2 A:VAL108 3.4 9.7 1.0
C5 A:UNN175 3.7 16.3 1.0
C1 A:UNN175 3.7 17.4 1.0
CB A:ALA127 3.8 8.0 1.0
OG A:SER129 3.8 17.3 1.0
CB A:VAL108 4.0 9.5 1.0
CG1 A:ILE151 4.1 17.4 1.0
CD1 A:ILE151 4.1 24.6 1.0
C10 A:UNN175 4.2 15.1 1.0
CB A:LEU106 4.2 13.4 1.0
N A:SER129 4.3 15.6 1.0
O A:ALA127 4.3 12.7 1.0
CA A:SER129 4.3 14.3 1.0
CD2 A:LEU106 4.4 19.6 1.0
C A:ALA127 4.4 10.5 1.0
O A:LEU106 4.6 11.0 1.0
N A:VAL108 4.7 10.1 1.0
CA A:ALA127 4.7 9.8 1.0
C A:HIS128 4.7 12.5 1.0
ND2 A:ASN131 4.8 11.4 1.0
N6 A:UNN175 4.8 12.1 1.0
N A:HIS128 4.8 8.7 1.0
C A:LEU106 4.8 9.7 1.0
CG A:LEU106 4.9 15.2 1.0

Fluorine binding site 3 out of 6 in 5std

Go back to Fluorine Binding Sites List in 5std
Fluorine binding site 3 out of 6 in the Scytalone Dehydratase Plus Inhibitor 2


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Scytalone Dehydratase Plus Inhibitor 2 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F173

b:21.1
occ:1.00
 F28 B:UNN173 0.0 21.1 1.0
C2 B:UNN173 1.3 13.5 1.0
C3 B:UNN173 2.4 14.8 1.0
C1 B:UNN173 2.4 12.6 1.0
F29 B:UNN173 2.7 17.6 1.0
CB B:ALA127 3.1 13.9 1.0
CB B:VAL108 3.3 11.4 1.0
CE1 B:HIS110 3.4 8.0 1.0
CG2 B:VAL108 3.6 11.1 1.0
C4 B:UNN173 3.7 14.0 1.0
C10 B:UNN173 3.7 10.5 1.0
CZ B:PHE158 3.7 17.1 1.0
CG1 B:VAL108 3.8 9.0 1.0
CE1 B:PHE158 3.8 16.2 1.0
CD1 B:ILE151 4.1 23.2 1.0
NE2 B:HIS110 4.1 11.2 1.0
C5 B:UNN173 4.2 10.8 1.0
O B:VAL108 4.2 10.8 1.0
CA B:ALA127 4.3 12.5 1.0
ND1 B:HIS110 4.4 8.3 1.0
O B:HOH601 4.4 13.0 1.0
CA B:VAL108 4.5 11.7 1.0
N B:ALA127 4.6 14.8 1.0
CE2 B:PHE158 4.6 13.8 1.0
CD1 B:PHE158 4.7 17.8 1.0
C22 B:UNN173 4.8 20.8 1.0
C B:ALA127 4.8 14.3 1.0
C B:VAL108 4.8 12.8 1.0
N B:VAL108 4.9 11.2 1.0
CG1 B:ILE151 4.9 19.3 1.0
O B:ALA127 4.9 14.2 1.0
C9 B:UNN173 4.9 17.6 1.0

Fluorine binding site 4 out of 6 in 5std

Go back to Fluorine Binding Sites List in 5std
Fluorine binding site 4 out of 6 in the Scytalone Dehydratase Plus Inhibitor 2


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Scytalone Dehydratase Plus Inhibitor 2 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F173

b:17.6
occ:1.00
 F29 B:UNN173 0.0 17.6 1.0
C3 B:UNN173 1.3 14.8 1.0
C2 B:UNN173 2.4 13.5 1.0
C4 B:UNN173 2.4 14.0 1.0
F28 B:UNN173 2.7 21.1 1.0
CB B:SER129 3.1 10.6 1.0
CG2 B:VAL108 3.4 11.1 1.0
C1 B:UNN173 3.7 12.6 1.0
CB B:ALA127 3.7 13.9 1.0
C5 B:UNN173 3.7 10.8 1.0
OG B:SER129 3.9 17.7 1.0
CG1 B:ILE151 4.0 19.3 1.0
CB B:VAL108 4.1 11.4 1.0
CD1 B:ILE151 4.1 23.2 1.0
C10 B:UNN173 4.2 10.5 1.0
N B:SER129 4.2 11.8 1.0
O B:ALA127 4.3 14.2 1.0
C B:ALA127 4.3 14.3 1.0
CA B:SER129 4.3 14.1 1.0
CB B:LEU106 4.3 16.2 1.0
CD2 B:LEU106 4.5 22.4 1.0
CA B:ALA127 4.6 12.5 1.0
O B:LEU106 4.7 15.0 1.0
N B:VAL108 4.7 11.2 1.0
ND2 B:ASN131 4.7 6.7 1.0
C B:HIS128 4.7 15.6 1.0
N B:HIS128 4.7 14.7 1.0
N6 B:UNN173 4.8 13.3 1.0
C B:LEU106 4.9 13.6 1.0

Fluorine binding site 5 out of 6 in 5std

Go back to Fluorine Binding Sites List in 5std
Fluorine binding site 5 out of 6 in the Scytalone Dehydratase Plus Inhibitor 2


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 5 of Scytalone Dehydratase Plus Inhibitor 2 within 5.0Å range:
probe atom residue distance (Å) B Occ
C:F174

b:16.4
occ:1.00
 F28 C:UNN174 0.0 16.4 1.0
C2 C:UNN174 1.3 16.8 1.0
C3 C:UNN174 2.4 16.8 1.0
C1 C:UNN174 2.4 16.2 1.0
F29 C:UNN174 2.7 18.7 1.0
CB C:ALA127 2.9 11.1 1.0
CE1 C:HIS110 3.4 11.4 1.0
CB C:VAL108 3.4 12.2 1.0
C4 C:UNN174 3.7 13.6 1.0
CG2 C:VAL108 3.7 11.7 1.0
C10 C:UNN174 3.7 17.9 1.0
CZ C:PHE158 3.7 17.2 1.0
CE1 C:PHE158 3.8 17.0 1.0
CG1 C:VAL108 4.1 8.2 1.0
NE2 C:HIS110 4.1 12.9 1.0
CD1 C:ILE151 4.1 23.8 1.0
C5 C:UNN174 4.2 15.3 1.0
CA C:ALA127 4.2 16.9 1.0
O C:VAL108 4.4 10.8 1.0
ND1 C:HIS110 4.4 12.2 1.0
N C:ALA127 4.5 18.6 1.0
CE2 C:PHE158 4.6 15.5 1.0
CA C:VAL108 4.6 15.2 1.0
O C:HOH620 4.6 10.5 1.0
CG1 C:ILE151 4.7 19.7 1.0
CD1 C:PHE158 4.7 14.8 1.0
C C:ALA127 4.7 16.8 1.0
O C:ALA127 4.8 16.4 1.0
C22 C:UNN174 4.9 20.0 1.0
N C:VAL108 4.9 13.7 1.0
C9 C:UNN174 4.9 18.6 1.0
C C:VAL108 4.9 9.5 1.0

Fluorine binding site 6 out of 6 in 5std

Go back to Fluorine Binding Sites List in 5std
Fluorine binding site 6 out of 6 in the Scytalone Dehydratase Plus Inhibitor 2


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 6 of Scytalone Dehydratase Plus Inhibitor 2 within 5.0Å range:
probe atom residue distance (Å) B Occ
C:F174

b:18.7
occ:1.00
 F29 C:UNN174 0.0 18.7 1.0
C3 C:UNN174 1.3 16.8 1.0
C2 C:UNN174 2.4 16.8 1.0
C4 C:UNN174 2.4 13.6 1.0
F28 C:UNN174 2.7 16.4 1.0
CB C:SER129 3.0 9.6 1.0
CB C:ALA127 3.6 11.1 1.0
CG2 C:VAL108 3.6 11.7 1.0
C1 C:UNN174 3.7 16.2 1.0
C5 C:UNN174 3.7 15.3 1.0
OG C:SER129 3.7 15.1 1.0
CG1 C:ILE151 3.8 19.7 1.0
N C:SER129 4.1 12.0 1.0
CD1 C:ILE151 4.1 23.8 1.0
CA C:SER129 4.2 13.6 1.0
C10 C:UNN174 4.2 17.9 1.0
CB C:VAL108 4.3 12.2 1.0
O C:ALA127 4.3 16.4 1.0
C C:ALA127 4.3 16.8 1.0
CB C:LEU106 4.3 10.1 1.0
C C:HIS128 4.6 13.9 1.0
CD2 C:LEU106 4.6 12.5 1.0
O C:LEU106 4.6 9.0 1.0
CA C:ALA127 4.6 16.9 1.0
N C:HIS128 4.7 15.5 1.0
ND2 C:ASN131 4.7 9.5 1.0
N C:VAL108 4.8 13.7 1.0
N6 C:UNN174 4.8 16.9 1.0
C C:LEU106 4.9 7.4 1.0
CB C:ILE151 4.9 18.5 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 14:55:48 2024

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