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Fluorine in PDB 3ksl: Structure of Fpt Bound to Datfp-Dh-Gpp

Enzymatic activity of Structure of Fpt Bound to Datfp-Dh-Gpp

All present enzymatic activity of Structure of Fpt Bound to Datfp-Dh-Gpp:
2.5.1.58;

Protein crystallography data

The structure of Structure of Fpt Bound to Datfp-Dh-Gpp, PDB code: 3ksl was solved by M.L.Hovlid, R.L.Edelstein, O.Henry, J.Ochocki, A.Degraw, S.Lenevich, T.Talbot, V.Young, A.W.Hruza, F.Lopez-Gallego, N.P.Labello, C.L.Strickland, C.Schmidt-Dannert, M.D.Distefano, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 29.45 / 2.05
Space group P 61
Cell size a, b, c (Å), α, β, γ (°) 171.191, 171.191, 69.217, 90.00, 90.00, 120.00
R / Rfree (%) 18 / 21.4

Other elements in 3ksl:

The structure of Structure of Fpt Bound to Datfp-Dh-Gpp also contains other interesting chemical elements:

Magnesium (Mg) 1 atom
Zinc (Zn) 1 atom

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Structure of Fpt Bound to Datfp-Dh-Gpp (pdb code 3ksl). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 6 binding sites of Fluorine where determined in the Structure of Fpt Bound to Datfp-Dh-Gpp, PDB code: 3ksl:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6;

Fluorine binding site 1 out of 6 in 3ksl

Go back to Fluorine Binding Sites List in 3ksl
Fluorine binding site 1 out of 6 in the Structure of Fpt Bound to Datfp-Dh-Gpp


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Structure of Fpt Bound to Datfp-Dh-Gpp within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F438

b:70.4
occ:0.50
 F25 B:SZH438 0.0 70.4 0.5
F25 B:SZH438 0.5 76.5 0.5
C13 B:SZH438 1.3 77.4 0.5
C13 B:SZH438 1.3 70.1 0.5
F27 B:SZH438 2.0 77.4 0.5
F26 B:SZH438 2.1 71.0 0.5
F27 B:SZH438 2.2 70.3 0.5
C3 B:SZH438 2.3 77.4 0.5
F26 B:SZH438 2.3 78.6 0.5
C3 B:SZH438 2.4 68.5 0.5
O19 B:SZH438 2.7 76.7 0.5
C4 B:SZH438 2.8 76.8 0.5
O19 B:SZH438 2.9 65.8 0.5
SG B:CYS254 2.9 25.1 1.0
C4 B:SZH438 3.0 65.6 0.5
CD2 B:TYR205 3.5 22.6 1.0
N15 B:SZH438 3.5 78.5 0.5
N15 B:SZH438 3.6 70.4 0.5
CE2 B:TYR205 3.7 22.4 1.0
CH2 B:TRP303 4.0 26.9 1.0
O22 B:SZH438 4.0 76.6 0.5
CZ3 B:TRP303 4.2 26.1 1.0
O22 B:SZH438 4.3 62.4 0.5
CG B:ARG202 4.6 39.2 1.0
CB B:CYS254 4.6 21.6 1.0
CG B:TYR205 4.6 21.9 1.0
N14 B:SZH438 4.6 79.5 0.5
N14 B:SZH438 4.7 71.9 0.5
CB B:ARG202 4.8 25.8 1.0
C11 B:SZH438 4.9 76.5 0.5
CZ2 B:TRP303 4.9 25.7 1.0
SG B:CYS206 4.9 25.1 1.0
CZ B:TYR205 5.0 29.6 1.0

Fluorine binding site 2 out of 6 in 3ksl

Go back to Fluorine Binding Sites List in 3ksl
Fluorine binding site 2 out of 6 in the Structure of Fpt Bound to Datfp-Dh-Gpp


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Structure of Fpt Bound to Datfp-Dh-Gpp within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F438

b:76.5
occ:0.50
 F25 B:SZH438 0.0 76.5 0.5
F25 B:SZH438 0.5 70.4 0.5
C13 B:SZH438 1.3 77.4 0.5
C13 B:SZH438 1.4 70.1 0.5
F26 B:SZH438 1.8 71.0 0.5
F26 B:SZH438 2.1 78.6 0.5
F27 B:SZH438 2.2 77.4 0.5
F27 B:SZH438 2.4 70.3 0.5
C3 B:SZH438 2.4 77.4 0.5
C3 B:SZH438 2.6 68.5 0.5
O19 B:SZH438 2.9 76.7 0.5
C4 B:SZH438 3.0 76.8 0.5
O19 B:SZH438 3.0 65.8 0.5
SG B:CYS254 3.2 25.1 1.0
C4 B:SZH438 3.2 65.6 0.5
CD2 B:TYR205 3.4 22.6 1.0
CE2 B:TYR205 3.4 22.4 1.0
N15 B:SZH438 3.6 78.5 0.5
N15 B:SZH438 3.7 70.4 0.5
CH2 B:TRP303 3.7 26.9 1.0
CZ3 B:TRP303 3.9 26.1 1.0
O22 B:SZH438 4.3 76.6 0.5
O22 B:SZH438 4.5 62.4 0.5
CG B:TYR205 4.6 21.9 1.0
CZ B:TYR205 4.7 29.6 1.0
N14 B:SZH438 4.7 79.5 0.5
CZ2 B:TRP303 4.7 25.7 1.0
N14 B:SZH438 4.8 71.9 0.5
CE2 B:TYR154 4.8 23.4 1.0
CB B:CYS254 4.9 21.6 1.0
CH2 B:TRP102 4.9 27.7 1.0
CZ B:TYR154 5.0 28.2 1.0
CE3 B:TRP303 5.0 24.5 1.0

Fluorine binding site 3 out of 6 in 3ksl

Go back to Fluorine Binding Sites List in 3ksl
Fluorine binding site 3 out of 6 in the Structure of Fpt Bound to Datfp-Dh-Gpp


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Structure of Fpt Bound to Datfp-Dh-Gpp within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F438

b:71.0
occ:0.50
 F26 B:SZH438 0.0 71.0 0.5
F26 B:SZH438 0.3 78.6 0.5
C13 B:SZH438 1.1 77.4 0.5
C13 B:SZH438 1.3 70.1 0.5
F25 B:SZH438 1.8 76.5 0.5
F27 B:SZH438 2.0 77.4 0.5
F25 B:SZH438 2.1 70.4 0.5
F27 B:SZH438 2.2 70.3 0.5
C3 B:SZH438 2.2 77.4 0.5
C3 B:SZH438 2.3 68.5 0.5
N15 B:SZH438 2.8 78.5 0.5
N15 B:SZH438 2.9 70.4 0.5
CH2 B:TRP102 3.1 27.7 1.0
C4 B:SZH438 3.5 76.8 0.5
C4 B:SZH438 3.6 65.6 0.5
CH2 B:TRP303 3.6 26.9 1.0
N14 B:SZH438 3.6 79.5 0.5
N14 B:SZH438 3.7 71.9 0.5
CE2 B:TYR154 3.7 23.4 1.0
O19 B:SZH438 3.8 76.7 0.5
CZ2 B:TRP102 3.9 27.9 1.0
O19 B:SZH438 3.9 65.8 0.5
CZ3 B:TRP102 4.1 27.3 1.0
CD2 B:TYR154 4.1 23.3 1.0
CE2 B:TYR205 4.3 22.4 1.0
CZ B:TYR154 4.3 28.2 1.0
O B:HOH545 4.3 36.0 1.0
CZ3 B:TRP303 4.3 26.1 1.0
OH B:TYR365 4.4 29.4 1.0
CZ2 B:TRP303 4.5 25.7 1.0
O B:HOH505 4.6 32.2 1.0
O22 B:SZH438 4.6 76.6 0.5
CD2 B:TYR205 4.6 22.6 1.0
OH B:TYR154 4.6 27.0 1.0
O22 B:SZH438 4.7 62.4 0.5
O B:HOH473 4.7 61.5 1.0
CG B:TYR154 5.0 23.3 1.0
SG B:CYS254 5.0 25.1 1.0

Fluorine binding site 4 out of 6 in 3ksl

Go back to Fluorine Binding Sites List in 3ksl
Fluorine binding site 4 out of 6 in the Structure of Fpt Bound to Datfp-Dh-Gpp


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Structure of Fpt Bound to Datfp-Dh-Gpp within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F438

b:78.6
occ:0.50
 F26 B:SZH438 0.0 78.6 0.5
F26 B:SZH438 0.3 71.0 0.5
C13 B:SZH438 1.3 77.4 0.5
C13 B:SZH438 1.6 70.1 0.5
F25 B:SZH438 2.1 76.5 0.5
F27 B:SZH438 2.2 77.4 0.5
C3 B:SZH438 2.3 77.4 0.5
F25 B:SZH438 2.3 70.4 0.5
F27 B:SZH438 2.4 70.3 0.5
C3 B:SZH438 2.5 68.5 0.5
N15 B:SZH438 2.8 78.5 0.5
N15 B:SZH438 2.9 70.4 0.5
CH2 B:TRP102 2.9 27.7 1.0
N14 B:SZH438 3.6 79.5 0.5
CH2 B:TRP303 3.6 26.9 1.0
CE2 B:TYR154 3.6 23.4 1.0
N14 B:SZH438 3.6 71.9 0.5
C4 B:SZH438 3.6 76.8 0.5
CZ2 B:TRP102 3.7 27.9 1.0
C4 B:SZH438 3.7 65.6 0.5
CZ3 B:TRP102 3.8 27.3 1.0
O19 B:SZH438 4.0 76.7 0.5
CD2 B:TYR154 4.0 23.3 1.0
O19 B:SZH438 4.1 65.8 0.5
O B:HOH545 4.1 36.0 1.0
OH B:TYR365 4.2 29.4 1.0
CZ B:TYR154 4.2 28.2 1.0
CZ3 B:TRP303 4.4 26.1 1.0
CZ2 B:TRP303 4.4 25.7 1.0
O B:HOH505 4.4 32.2 1.0
CE2 B:TYR205 4.4 22.4 1.0
OH B:TYR154 4.5 27.0 1.0
O22 B:SZH438 4.7 76.6 0.5
O22 B:SZH438 4.8 62.4 0.5
O B:HOH473 4.8 61.5 1.0
CD2 B:TYR205 4.8 22.6 1.0
CG B:TYR154 4.9 23.3 1.0

Fluorine binding site 5 out of 6 in 3ksl

Go back to Fluorine Binding Sites List in 3ksl
Fluorine binding site 5 out of 6 in the Structure of Fpt Bound to Datfp-Dh-Gpp


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 5 of Structure of Fpt Bound to Datfp-Dh-Gpp within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F438

b:70.3
occ:0.50
 F27 B:SZH438 0.0 70.3 0.5
F27 B:SZH438 0.3 77.4 0.5
C13 B:SZH438 1.4 70.1 0.5
C13 B:SZH438 1.5 77.4 0.5
F25 B:SZH438 2.2 70.4 0.5
F26 B:SZH438 2.2 71.0 0.5
C3 B:SZH438 2.3 77.4 0.5
F26 B:SZH438 2.4 78.6 0.5
C3 B:SZH438 2.4 68.5 0.5
F25 B:SZH438 2.4 76.5 0.5
N15 B:SZH438 2.8 78.5 0.5
N15 B:SZH438 2.9 70.4 0.5
O B:HOH473 3.3 61.5 1.0
C4 B:SZH438 3.5 76.8 0.5
C4 B:SZH438 3.6 65.6 0.5
N14 B:SZH438 3.6 79.5 0.5
N14 B:SZH438 3.7 71.9 0.5
SG B:CYS206 3.7 25.1 1.0
CZ2 B:TRP102 3.9 27.9 1.0
CH2 B:TRP102 3.9 27.7 1.0
O19 B:SZH438 4.1 76.7 0.5
O19 B:SZH438 4.1 65.8 0.5
CB B:ARG202 4.2 25.8 1.0
CG B:ARG202 4.3 39.2 1.0
CD B:ARG202 4.3 41.5 1.0
O22 B:SZH438 4.3 76.6 0.5
O22 B:SZH438 4.5 62.4 0.5
SG B:CYS254 4.5 25.1 1.0
CD2 B:TYR205 4.7 22.6 1.0
CD2 B:TYR154 4.8 23.3 1.0
O B:ARG202 4.9 23.8 1.0
CA B:ARG202 4.9 23.7 1.0
CE2 B:TYR205 5.0 22.4 1.0

Fluorine binding site 6 out of 6 in 3ksl

Go back to Fluorine Binding Sites List in 3ksl
Fluorine binding site 6 out of 6 in the Structure of Fpt Bound to Datfp-Dh-Gpp


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 6 of Structure of Fpt Bound to Datfp-Dh-Gpp within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F438

b:77.4
occ:0.50
 F27 B:SZH438 0.0 77.4 0.5
F27 B:SZH438 0.3 70.3 0.5
C13 B:SZH438 1.3 70.1 0.5
C13 B:SZH438 1.4 77.4 0.5
F26 B:SZH438 2.0 71.0 0.5
F25 B:SZH438 2.0 70.4 0.5
F25 B:SZH438 2.2 76.5 0.5
F26 B:SZH438 2.2 78.6 0.5
C3 B:SZH438 2.4 77.4 0.5
C3 B:SZH438 2.4 68.5 0.5
N15 B:SZH438 3.0 78.5 0.5
N15 B:SZH438 3.0 70.4 0.5
C4 B:SZH438 3.6 76.8 0.5
O B:HOH473 3.6 61.5 1.0
SG B:CYS206 3.6 25.1 1.0
C4 B:SZH438 3.7 65.6 0.5
N14 B:SZH438 3.8 79.5 0.5
N14 B:SZH438 3.8 71.9 0.5
CH2 B:TRP102 3.9 27.7 1.0
CZ2 B:TRP102 4.0 27.9 1.0
O19 B:SZH438 4.1 76.7 0.5
O19 B:SZH438 4.1 65.8 0.5
CB B:ARG202 4.4 25.8 1.0
O22 B:SZH438 4.4 76.6 0.5
SG B:CYS254 4.4 25.1 1.0
CG B:ARG202 4.4 39.2 1.0
CD2 B:TYR205 4.4 22.6 1.0
CD B:ARG202 4.5 41.5 1.0
O22 B:SZH438 4.6 62.4 0.5
CD2 B:TYR154 4.7 23.3 1.0
CE2 B:TYR205 4.7 22.4 1.0
CE2 B:TYR154 4.8 23.4 1.0
O B:ARG202 4.9 23.8 1.0

Reference:

M.L.Hovlid, R.L.Edelstein, O.Henry, J.Ochocki, A.Degraw, S.Lenevich, T.Talbot, V.G.Young, A.W.Hruza, F.Lopez-Gallego, N.P.Labello, C.L.Strickland, C.Schmidt-Dannert, M.D.Distefano. Synthesis, Properties, and Applications of Diazotrifluropropanoyl-Containing Photoactive Analogs of Farnesyl Diphosphate Containing Modified Linkages For Enhanced Stability. Chem.Biol.Drug Des. V. 75 51 2010.
ISSN: ISSN 1747-0277
PubMed: 19954434
DOI: 10.1111/J.1747-0285.2009.00914.X
Page generated: Wed Jul 31 20:12:41 2024

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