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Fluorine in PDB 1gsz: Crystal Structure of A Squalene Cyclase in Complex with the Potential Anticholesteremic Drug RO48-8071

Enzymatic activity of Crystal Structure of A Squalene Cyclase in Complex with the Potential Anticholesteremic Drug RO48-8071

All present enzymatic activity of Crystal Structure of A Squalene Cyclase in Complex with the Potential Anticholesteremic Drug RO48-8071:
5.4.99.17;

Protein crystallography data

The structure of Crystal Structure of A Squalene Cyclase in Complex with the Potential Anticholesteremic Drug RO48-8071, PDB code: 1gsz was solved by A.Lenhart, W.A.Weihofen, A.E.W.Pleschke, G.E.Schulz, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 25.00 / 2.80
Space group P 32 2 1
Cell size a, b, c (Å), α, β, γ (°) 140.897, 140.897, 244.049, 90.00, 90.00, 120.00
R / Rfree (%) 20.3 / 25.9

Other elements in 1gsz:

The structure of Crystal Structure of A Squalene Cyclase in Complex with the Potential Anticholesteremic Drug RO48-8071 also contains other interesting chemical elements:

Bromine (Br) 6 atoms

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Crystal Structure of A Squalene Cyclase in Complex with the Potential Anticholesteremic Drug RO48-8071 (pdb code 1gsz). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 6 binding sites of Fluorine where determined in the Crystal Structure of A Squalene Cyclase in Complex with the Potential Anticholesteremic Drug RO48-8071, PDB code: 1gsz:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6;

Fluorine binding site 1 out of 6 in 1gsz

Go back to Fluorine Binding Sites List in 1gsz
Fluorine binding site 1 out of 6 in the Crystal Structure of A Squalene Cyclase in Complex with the Potential Anticholesteremic Drug RO48-8071


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Crystal Structure of A Squalene Cyclase in Complex with the Potential Anticholesteremic Drug RO48-8071 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F1630

b:19.6
occ:0.62
 F22 A:R711630 0.0 19.6 0.6
C6 A:R711630 1.3 19.6 0.6
C2 A:R711630 1.6 19.2 0.4
C3 A:R711630 2.2 19.2 0.4
C5 A:R711630 2.4 19.6 0.6
C1 A:R711630 2.4 19.6 0.6
C1 A:R711630 2.6 19.2 0.4
O21 A:R711630 2.8 55.5 0.6
C7 A:R711630 3.0 55.5 0.6
O21 A:R711630 3.1 50.3 0.4
C7 A:R711630 3.3 50.3 0.4
C4 A:R711630 3.4 19.2 0.4
CG A:PRO263 3.6 8.2 1.0
CZ A:PHE605 3.6 41.9 1.0
C4 A:R711630 3.7 19.6 0.6
C6 A:R711630 3.7 19.2 0.4
CD A:PRO263 3.7 8.2 1.0
C2 A:R711630 3.7 19.6 0.6
CE2 A:PHE605 3.7 41.9 1.0
C5 A:R711630 4.0 19.2 0.4
CB A:ALA306 4.1 9.0 1.0
C3 A:R711630 4.2 19.6 0.6
CE A:MET42 4.3 18.9 1.0
CE1 A:PHE605 4.4 41.9 1.0
O14 A:R711630 4.4 41.7 0.4
C8 A:R711630 4.4 55.5 0.6
SD A:MET42 4.5 18.9 1.0
OE1 A:GLN262 4.5 11.5 1.0
CD2 A:PHE605 4.6 41.9 1.0
C8 A:R711630 4.7 50.3 0.4
O A:ALA306 4.8 23.0 1.0
O14 A:R711630 4.8 41.7 0.6
CB A:GLN262 4.8 11.5 1.0
F22 A:R711630 4.8 19.2 0.4
CA A:ALA306 4.8 23.0 1.0
O A:HOH2010 4.9 20.0 1.0
N A:PRO263 4.9 8.0 1.0
N A:GLN262 4.9 5.3 1.0

Fluorine binding site 2 out of 6 in 1gsz

Go back to Fluorine Binding Sites List in 1gsz
Fluorine binding site 2 out of 6 in the Crystal Structure of A Squalene Cyclase in Complex with the Potential Anticholesteremic Drug RO48-8071


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Crystal Structure of A Squalene Cyclase in Complex with the Potential Anticholesteremic Drug RO48-8071 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F1630

b:19.2
occ:0.38
 F22 A:R711630 0.0 19.2 0.4
C6 A:R711630 1.3 19.2 0.4
C2 A:R711630 1.9 19.6 0.6
C9 A:R711630 2.2 55.5 0.6
C5 A:R711630 2.3 19.2 0.4
C1 A:R711630 2.4 19.2 0.4
C1 A:R711630 2.6 19.6 0.6
C8 A:R711630 2.6 55.5 0.6
C3 A:R711630 2.8 19.6 0.6
C7 A:R711630 2.9 55.5 0.6
CB A:TRP169 3.0 12.0 1.0
C7 A:R711630 3.0 50.3 0.4
C8 A:R711630 3.0 50.3 0.4
C10 A:R711630 3.1 55.5 0.6
C9 A:R711630 3.2 50.3 0.4
CG A:TRP169 3.2 12.0 1.0
CD1 A:TRP169 3.3 12.0 1.0
C4 A:R711630 3.7 19.2 0.4
C2 A:R711630 3.7 19.2 0.4
C13 A:R711630 3.7 55.5 0.6
C6 A:R711630 3.8 19.6 0.6
CZ A:PHE601 3.8 28.9 1.0
CD1 A:ILE261 3.9 36.4 1.0
C13 A:R711630 3.9 50.3 0.4
C4 A:R711630 3.9 19.6 0.6
C10 A:R711630 4.1 50.3 0.4
C11 A:R711630 4.1 55.5 0.6
CA A:TRP169 4.1 11.8 1.0
C3 A:R711630 4.2 19.2 0.4
CE2 A:PHE601 4.2 28.9 1.0
O21 A:R711630 4.3 55.5 0.6
C5 A:R711630 4.3 19.6 0.6
C A:TRP169 4.3 11.8 1.0
CD2 A:TRP169 4.3 12.0 1.0
NE1 A:TRP169 4.3 12.0 1.0
O21 A:R711630 4.4 50.3 0.4
C12 A:R711630 4.4 55.5 0.6
O A:TRP169 4.4 11.8 1.0
CG A:PRO263 4.6 8.2 1.0
C12 A:R711630 4.7 50.3 0.4
C11 A:R711630 4.7 50.3 0.4
O14 A:R711630 4.8 41.7 0.4
F22 A:R711630 4.8 19.6 0.6
CE2 A:TRP169 4.9 12.0 1.0
CE1 A:PHE601 5.0 28.9 1.0
N A:ALA170 5.0 22.0 1.0

Fluorine binding site 3 out of 6 in 1gsz

Go back to Fluorine Binding Sites List in 1gsz
Fluorine binding site 3 out of 6 in the Crystal Structure of A Squalene Cyclase in Complex with the Potential Anticholesteremic Drug RO48-8071


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Crystal Structure of A Squalene Cyclase in Complex with the Potential Anticholesteremic Drug RO48-8071 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F1630

b:12.8
occ:0.62
 F22 B:R711630 0.0 12.8 0.6
C6 B:R711630 1.3 12.8 0.6
C2 B:R711630 1.5 22.0 0.4
C5 B:R711630 2.4 12.8 0.6
C3 B:R711630 2.4 22.0 0.4
C1 B:R711630 2.4 12.8 0.6
C1 B:R711630 2.5 22.0 0.4
O21 B:R711630 2.9 49.6 0.6
O21 B:R711630 2.9 33.6 0.4
C7 B:R711630 3.0 49.6 0.6
C7 B:R711630 3.0 33.6 0.4
CG B:PRO263 3.3 1.3 1.0
CD B:PRO263 3.5 1.3 1.0
C4 B:R711630 3.6 22.0 0.4
C4 B:R711630 3.7 12.8 0.6
C6 B:R711630 3.7 22.0 0.4
C2 B:R711630 3.7 12.8 0.6
CZ B:PHE605 3.8 16.6 1.0
CE2 B:PHE605 3.9 16.6 1.0
C5 B:R711630 4.1 22.0 0.4
C3 B:R711630 4.2 12.8 0.6
OE1 B:GLN262 4.3 9.0 1.0
CE B:MET42 4.3 12.6 1.0
C8 B:R711630 4.4 33.6 0.4
C8 B:R711630 4.4 49.6 0.6
CE1 B:PHE605 4.5 16.6 1.0
CB B:ALA306 4.5 12.5 1.0
SD B:MET42 4.5 12.6 1.0
CD2 B:PHE605 4.6 16.6 1.0
O14 B:R711630 4.7 41.7 0.4
N B:PRO263 4.7 14.4 1.0
F22 B:R711630 4.8 22.0 0.4
CB B:PRO263 4.8 1.3 1.0
O14 B:R711630 4.8 41.7 0.6
CB B:GLN262 4.8 9.0 1.0
C9 B:R711630 4.8 33.6 0.4
O B:HOH2008 4.9 13.7 1.0
C9 B:R711630 5.0 49.6 0.6
O B:ALA306 5.0 14.1 1.0
N B:GLN262 5.0 9.1 1.0

Fluorine binding site 4 out of 6 in 1gsz

Go back to Fluorine Binding Sites List in 1gsz
Fluorine binding site 4 out of 6 in the Crystal Structure of A Squalene Cyclase in Complex with the Potential Anticholesteremic Drug RO48-8071


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Crystal Structure of A Squalene Cyclase in Complex with the Potential Anticholesteremic Drug RO48-8071 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F1630

b:22.0
occ:0.38
 F22 B:R711630 0.0 22.0 0.4
C6 B:R711630 1.3 22.0 0.4
C2 B:R711630 1.5 12.8 0.6
C5 B:R711630 2.4 22.0 0.4
C3 B:R711630 2.4 12.8 0.6
C1 B:R711630 2.4 22.0 0.4
C1 B:R711630 2.5 12.8 0.6
C8 B:R711630 2.8 49.6 0.6
C9 B:R711630 2.9 49.6 0.6
C7 B:R711630 3.0 49.6 0.6
C7 B:R711630 3.0 33.6 0.4
C8 B:R711630 3.0 33.6 0.4
CB B:TRP169 3.1 12.7 1.0
CG B:TRP169 3.2 12.7 1.0
C9 B:R711630 3.2 33.6 0.4
CD1 B:TRP169 3.3 12.7 1.0
CZ B:PHE601 3.4 27.6 1.0
C4 B:R711630 3.6 12.8 0.6
C13 B:R711630 3.6 49.6 0.6
C4 B:R711630 3.7 22.0 0.4
C6 B:R711630 3.7 12.8 0.6
C2 B:R711630 3.7 22.0 0.4
C10 B:R711630 3.7 49.6 0.6
CE2 B:PHE601 3.8 27.6 1.0
C13 B:R711630 3.8 33.6 0.4
C5 B:R711630 4.1 12.8 0.6
C10 B:R711630 4.1 33.6 0.4
C3 B:R711630 4.2 22.0 0.4
CD1 B:ILE261 4.2 40.6 1.0
NE1 B:TRP169 4.2 12.7 1.0
CD2 B:TRP169 4.2 12.7 1.0
O21 B:R711630 4.3 33.6 0.4
O21 B:R711630 4.3 49.6 0.6
C12 B:R711630 4.3 49.6 0.6
C11 B:R711630 4.4 49.6 0.6
CA B:TRP169 4.4 19.7 1.0
CE1 B:PHE601 4.6 27.6 1.0
C12 B:R711630 4.6 33.6 0.4
C B:TRP169 4.7 19.7 1.0
CE2 B:TRP169 4.7 12.7 1.0
O14 B:R711630 4.7 41.7 0.6
C11 B:R711630 4.7 33.6 0.4
F22 B:R711630 4.8 12.8 0.6
O14 B:R711630 4.8 41.7 0.4
O B:TRP169 4.8 19.7 1.0

Fluorine binding site 5 out of 6 in 1gsz

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Fluorine binding site 5 out of 6 in the Crystal Structure of A Squalene Cyclase in Complex with the Potential Anticholesteremic Drug RO48-8071


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 5 of Crystal Structure of A Squalene Cyclase in Complex with the Potential Anticholesteremic Drug RO48-8071 within 5.0Å range:
probe atom residue distance (Å) B Occ
C:F1630

b:23.6
occ:0.62
 F22 C:R711630 0.0 23.6 0.6
C2 C:R711630 1.2 42.9 0.4
C6 C:R711630 1.3 23.6 0.6
C3 C:R711630 2.3 42.9 0.4
C1 C:R711630 2.3 42.9 0.4
C5 C:R711630 2.4 23.6 0.6
C1 C:R711630 2.4 23.6 0.6
O21 C:R711630 2.6 55.8 0.4
O21 C:R711630 2.7 34.2 0.6
C7 C:R711630 2.8 55.8 0.4
C7 C:R711630 2.9 34.2 0.6
CZ C:PHE605 3.4 16.5 1.0
CE2 C:PHE605 3.5 16.5 1.0
C4 C:R711630 3.6 42.9 0.4
C6 C:R711630 3.6 42.9 0.4
CG C:PRO263 3.7 14.7 1.0
C4 C:R711630 3.7 23.6 0.6
C2 C:R711630 3.7 23.6 0.6
CD C:PRO263 3.9 14.7 1.0
C5 C:R711630 4.1 42.9 0.4
CE1 C:PHE605 4.1 16.5 1.0
CD2 C:PHE605 4.2 16.5 1.0
C3 C:R711630 4.2 23.6 0.6
C8 C:R711630 4.2 55.8 0.4
CE C:MET42 4.4 11.5 1.0
C8 C:R711630 4.4 34.2 0.6
CB C:ALA306 4.5 1.0 1.0
OE1 C:GLN262 4.7 15.7 1.0
SD C:MET42 4.7 11.5 1.0
F22 C:R711630 4.7 42.9 0.4
CD1 C:PHE605 4.7 16.5 1.0
O14 C:R711630 4.7 41.7 0.4
CG C:PHE605 4.8 16.5 1.0
O14 C:R711630 4.8 41.7 0.6
C9 C:R711630 4.8 55.8 0.4
O C:HOH2010 4.9 27.9 1.0

Fluorine binding site 6 out of 6 in 1gsz

Go back to Fluorine Binding Sites List in 1gsz
Fluorine binding site 6 out of 6 in the Crystal Structure of A Squalene Cyclase in Complex with the Potential Anticholesteremic Drug RO48-8071


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 6 of Crystal Structure of A Squalene Cyclase in Complex with the Potential Anticholesteremic Drug RO48-8071 within 5.0Å range:
probe atom residue distance (Å) B Occ
C:F1630

b:42.9
occ:0.38
 F22 C:R711630 0.0 42.9 0.4
C6 C:R711630 1.3 42.9 0.4
C2 C:R711630 1.3 23.6 0.6
C1 C:R711630 2.3 23.6 0.6
C5 C:R711630 2.4 42.9 0.4
C3 C:R711630 2.4 23.6 0.6
C1 C:R711630 2.4 42.9 0.4
C9 C:R711630 2.6 34.2 0.6
C8 C:R711630 2.7 34.2 0.6
C7 C:R711630 2.8 34.2 0.6
C7 C:R711630 3.0 55.8 0.4
C8 C:R711630 3.0 55.8 0.4
CZ C:PHE601 3.1 25.4 1.0
CD1 C:TRP169 3.2 14.2 1.0
CG C:TRP169 3.2 14.2 1.0
C9 C:R711630 3.3 55.8 0.4
CB C:TRP169 3.3 14.2 1.0
CE2 C:PHE601 3.5 25.4 1.0
C10 C:R711630 3.6 34.2 0.6
C6 C:R711630 3.6 23.6 0.6
C4 C:R711630 3.7 42.9 0.4
C4 C:R711630 3.7 23.6 0.6
C2 C:R711630 3.7 42.9 0.4
C13 C:R711630 3.7 34.2 0.6
C13 C:R711630 3.7 55.8 0.4
NE1 C:TRP169 4.0 14.2 1.0
O21 C:R711630 4.1 34.2 0.6
C5 C:R711630 4.1 23.6 0.6
C10 C:R711630 4.1 55.8 0.4
CD2 C:TRP169 4.1 14.2 1.0
C3 C:R711630 4.2 42.9 0.4
O21 C:R711630 4.3 55.8 0.4
CE1 C:PHE601 4.3 25.4 1.0
C11 C:R711630 4.4 34.2 0.6
C12 C:R711630 4.5 34.2 0.6
CD1 C:ILE261 4.5 1.0 1.0
C12 C:R711630 4.5 55.8 0.4
CE2 C:TRP169 4.5 14.2 1.0
CA C:TRP169 4.6 24.8 1.0
C11 C:R711630 4.7 55.8 0.4
F22 C:R711630 4.7 23.6 0.6
C C:TRP169 4.8 24.8 1.0
O14 C:R711630 4.8 41.7 0.4
O14 C:R711630 4.8 41.7 0.6
CD2 C:PHE601 4.9 25.4 1.0

Reference:

A.Lenhart, W.A.Weihofen, A.E.W.Pleschke, G.E.Schulz. Crystal Structure of A Squalene Cyclase in Complex with the Potential Anticholesteremic Drug RO48-8071 Chem.Biol. V. 9 639 2002.
ISSN: ISSN 1074-5521
PubMed: 12031670
DOI: 10.1016/S1074-5521(02)00138-2
Page generated: Wed Jul 31 11:26:58 2024

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