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Fluorine in PDB 3dyf: T. Brucei Farnesyl Diphosphate Synthase Complexed with Bisphosphonate Bph-461 and Isopentyl Diphosphate

Enzymatic activity of T. Brucei Farnesyl Diphosphate Synthase Complexed with Bisphosphonate Bph-461 and Isopentyl Diphosphate

All present enzymatic activity of T. Brucei Farnesyl Diphosphate Synthase Complexed with Bisphosphonate Bph-461 and Isopentyl Diphosphate:
2.5.1.10;

Protein crystallography data

The structure of T. Brucei Farnesyl Diphosphate Synthase Complexed with Bisphosphonate Bph-461 and Isopentyl Diphosphate, PDB code: 3dyf was solved by R.Cao, Y.Gao, H.Robinson, A.Goddard, E.Oldfield, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 29.48 / 2.65
Space group C 1 2 1
Cell size a, b, c (Å), α, β, γ (°) 133.939, 117.898, 63.274, 90.00, 111.27, 90.00
R / Rfree (%) 20.1 / 26.8

Other elements in 3dyf:

The structure of T. Brucei Farnesyl Diphosphate Synthase Complexed with Bisphosphonate Bph-461 and Isopentyl Diphosphate also contains other interesting chemical elements:

Magnesium (Mg) 6 atoms

Fluorine Binding Sites:

The binding sites of Fluorine atom in the T. Brucei Farnesyl Diphosphate Synthase Complexed with Bisphosphonate Bph-461 and Isopentyl Diphosphate (pdb code 3dyf). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the T. Brucei Farnesyl Diphosphate Synthase Complexed with Bisphosphonate Bph-461 and Isopentyl Diphosphate, PDB code: 3dyf:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in 3dyf

Go back to Fluorine Binding Sites List in 3dyf
Fluorine binding site 1 out of 2 in the T. Brucei Farnesyl Diphosphate Synthase Complexed with Bisphosphonate Bph-461 and Isopentyl Diphosphate


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of T. Brucei Farnesyl Diphosphate Synthase Complexed with Bisphosphonate Bph-461 and Isopentyl Diphosphate within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F3001

b:43.9
occ:1.00
F A:NI93001 0.0 43.9 1.0
C7 A:NI93001 1.3 46.2 1.0
C3 A:NI93001 2.4 45.2 1.0
C4 A:NI93001 2.4 40.0 1.0
CD A:GLN172 3.0 25.1 1.0
NE2 A:GLN172 3.2 36.3 1.0
OE1 A:GLN172 3.2 29.8 1.0
N A:NI93001 3.6 46.3 1.0
CB A:TYR99 3.6 26.1 1.0
CG A:GLN172 3.6 25.2 1.0
C6 A:NI93001 3.6 44.8 1.0
CD1 A:TYR99 3.8 14.5 1.0
CG A:TYR99 3.9 11.9 1.0
O A:TYR99 4.1 30.8 1.0
C5 A:NI93001 4.1 41.9 1.0
CG2 A:THR168 4.3 11.1 1.0
CB A:ASP103 4.4 33.1 1.0
C A:TYR99 4.5 30.1 1.0
CA A:TYR99 4.6 26.7 1.0
OH A:TYR216 4.6 14.4 1.0
CE1 A:TYR99 4.7 12.1 1.0
CG A:ASP103 4.7 38.1 1.0
OD1 A:ASP103 4.8 41.0 1.0
C2 A:NI93001 4.8 41.4 1.0
CD2 A:TYR99 4.8 11.1 1.0
O A:LYS212 4.9 42.3 1.0

Fluorine binding site 2 out of 2 in 3dyf

Go back to Fluorine Binding Sites List in 3dyf
Fluorine binding site 2 out of 2 in the T. Brucei Farnesyl Diphosphate Synthase Complexed with Bisphosphonate Bph-461 and Isopentyl Diphosphate


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of T. Brucei Farnesyl Diphosphate Synthase Complexed with Bisphosphonate Bph-461 and Isopentyl Diphosphate within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F4001

b:52.5
occ:1.00
F B:NI94001 0.0 52.5 1.0
C7 B:NI94001 1.3 52.3 1.0
C3 B:NI94001 2.3 50.5 1.0
C4 B:NI94001 2.4 56.8 1.0
CD B:GLN172 3.0 32.1 1.0
NE2 B:GLN172 3.1 36.5 1.0
OE1 B:GLN172 3.1 42.2 1.0
CB B:TYR99 3.5 19.6 1.0
N B:NI94001 3.6 54.8 1.0
C6 B:NI94001 3.6 58.8 1.0
CD1 B:TYR99 3.8 17.3 1.0
CG B:GLN172 3.8 28.0 1.0
CG B:TYR99 3.8 12.7 1.0
C5 B:NI94001 4.1 58.6 1.0
O B:TYR99 4.1 23.7 1.0
O B:HOH5004 4.3 26.8 1.0
CG2 B:THR168 4.3 11.1 1.0
C B:TYR99 4.5 27.5 1.0
CA B:TYR99 4.5 25.1 1.0
CB B:ASP103 4.5 32.3 1.0
OD2 B:ASP103 4.7 27.5 1.0
CE1 B:TYR99 4.7 11.1 1.0
CD2 B:TYR99 4.7 15.4 1.0
O B:LYS212 4.8 43.5 1.0
C2 B:NI94001 4.8 49.7 1.0
OH B:TYR216 4.8 28.2 1.0
CG B:ASP103 4.9 32.3 1.0

Reference:

Y.Zhang, R.Cao, F.Yin, M.P.Hudock, R.T.Guo, K.Krysiak, S.Mukherjee, Y.G.Gao, H.Robinson, Y.Song, J.H.No, K.Bergan, A.Leon, L.Cass, A.Goddard, T.K.Chang, F.Y.Lin, E.Van Beek, S.Papapoulos, A.H.Wang, T.Kubo, M.Ochi, D.Mukkamala, E.Oldfield. Lipophilic Bisphosphonates As Dual Farnesyl/Geranylgeranyl Diphosphate Synthase Inhibitors: An X-Ray and uc(Nmr) Investigation. J.Am.Chem.Soc. V. 131 5153 2009.
ISSN: ISSN 0002-7863
PubMed: 19309137
DOI: 10.1021/JA808285E
Page generated: Wed Jul 31 18:11:56 2024

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