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Bromine 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:

Fluorine (F) 6 atoms

Bromine Binding Sites:

The binding sites of Bromine 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 Bromine atom.
In total 6 binding sites of Bromine where determined in the Crystal Structure of A Squalene Cyclase in Complex with the Potential Anticholesteremic Drug RO48-8071, PDB code: 1gsz:
Jump to Bromine binding site number: 1; 2; 3; 4; 5; 6;

Bromine binding site 1 out of 6 in 1gsz

Go back to Bromine Binding Sites List in 1gsz
Bromine 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 Bromine with other atoms in the Br 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:Br1630

b:55.5
occ:0.62
 BR23 A:R711630 0.0 55.5 0.6
BR23 A:R711630 0.9 50.3 0.4
C11 A:R711630 1.7 50.3 0.4
C11 A:R711630 1.9 55.5 0.6
C12 A:R711630 2.5 50.3 0.4
C10 A:R711630 2.7 50.3 0.4
C12 A:R711630 2.8 55.5 0.6
C10 A:R711630 2.9 55.5 0.6
C13 A:R711630 3.8 50.3 0.4
CA A:ALA170 3.8 22.0 1.0
C9 A:R711630 4.0 50.3 0.4
CB A:ALA170 4.0 26.1 1.0
C13 A:R711630 4.2 55.5 0.6
C9 A:R711630 4.2 55.5 0.6
CG2 A:VAL440 4.3 20.5 1.0
CZ A:PHE129 4.4 24.5 1.0
O A:HOH2053 4.4 13.0 1.0
C8 A:R711630 4.4 50.3 0.4
O A:ALA170 4.7 22.0 1.0
CD1 A:TRP169 4.7 12.0 1.0
CE2 A:PHE129 4.7 24.5 1.0
C8 A:R711630 4.7 55.5 0.6
C A:ALA170 4.8 22.0 1.0
N A:ALA170 4.8 22.0 1.0
CE2 A:PHE434 4.8 51.3 1.0
O A:GLU439 4.8 83.9 1.0
CB A:THR173 4.8 24.2 1.0
OG1 A:THR173 4.8 24.2 1.0

Bromine binding site 2 out of 6 in 1gsz

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Bromine 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 Bromine with other atoms in the Br 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:Br1630

b:50.3
occ:0.38
 BR23 A:R711630 0.0 50.3 0.4
BR23 A:R711630 0.9 55.5 0.6
C11 A:R711630 1.9 50.3 0.4
C11 A:R711630 2.4 55.5 0.6
C10 A:R711630 2.9 50.3 0.4
C12 A:R711630 2.9 50.3 0.4
C12 A:R711630 3.3 55.5 0.6
C10 A:R711630 3.3 55.5 0.6
CZ A:PHE129 3.7 24.5 1.0
CE2 A:PHE434 3.9 51.3 1.0
C9 A:R711630 4.2 50.3 0.4
C13 A:R711630 4.2 50.3 0.4
CE2 A:PHE129 4.2 24.5 1.0
O A:HOH2053 4.2 13.0 1.0
CA A:ALA170 4.3 22.0 1.0
CB A:THR173 4.5 24.2 1.0
CG2 A:THR173 4.5 24.2 1.0
CB A:ALA170 4.6 26.1 1.0
C13 A:R711630 4.6 55.5 0.6
C9 A:R711630 4.6 55.5 0.6
O A:ALA170 4.7 22.0 1.0
OG1 A:THR173 4.7 24.2 1.0
CD2 A:PHE434 4.7 51.3 1.0
CE1 A:PHE129 4.7 24.5 1.0
CZ A:PHE434 4.8 51.3 1.0
C8 A:R711630 4.8 50.3 0.4
CG2 A:VAL440 4.8 20.5 1.0
O A:HOH2052 4.8 27.8 1.0

Bromine binding site 3 out of 6 in 1gsz

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Bromine 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 Bromine with other atoms in the Br 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:Br1630

b:49.6
occ:0.62
 BR23 B:R711630 0.0 49.6 0.6
BR23 B:R711630 1.0 33.6 0.4
C11 B:R711630 1.9 49.6 0.6
C11 B:R711630 2.0 33.6 0.4
C12 B:R711630 2.8 33.6 0.4
C12 B:R711630 2.8 49.6 0.6
C10 B:R711630 2.9 49.6 0.6
C10 B:R711630 3.1 33.6 0.4
CA B:ALA170 3.6 16.4 1.0
CB B:ALA170 3.6 24.2 1.0
C13 B:R711630 4.1 33.6 0.4
CG2 B:VAL440 4.1 14.5 1.0
C13 B:R711630 4.2 49.6 0.6
C9 B:R711630 4.2 49.6 0.6
C9 B:R711630 4.3 33.6 0.4
O B:ALA170 4.5 16.4 1.0
O B:HOH2066 4.5 3.4 1.0
C B:ALA170 4.5 16.4 1.0
N B:ALA170 4.5 16.4 1.0
CD1 B:TRP169 4.6 12.7 1.0
CZ B:PHE129 4.6 20.0 1.0
O B:GLU439 4.7 48.5 1.0
C8 B:R711630 4.7 49.6 0.6
C8 B:R711630 4.8 33.6 0.4
CE2 B:PHE434 4.8 29.2 1.0
CB B:THR173 4.9 9.9 1.0
O B:TRP169 5.0 19.7 1.0

Bromine binding site 4 out of 6 in 1gsz

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Bromine 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 Bromine with other atoms in the Br 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:Br1630

b:33.6
occ:0.38
 BR23 B:R711630 0.0 33.6 0.4
BR23 B:R711630 1.0 49.6 0.6
C11 B:R711630 1.9 33.6 0.4
C11 B:R711630 2.1 49.6 0.6
C12 B:R711630 2.8 33.6 0.4
C10 B:R711630 2.9 49.6 0.6
C10 B:R711630 2.9 33.6 0.4
C12 B:R711630 3.1 49.6 0.6
CZ B:PHE129 3.7 20.0 1.0
CE2 B:PHE434 4.0 29.2 1.0
CA B:ALA170 4.2 16.4 1.0
C9 B:R711630 4.2 49.6 0.6
C13 B:R711630 4.2 33.6 0.4
C9 B:R711630 4.2 33.6 0.4
CE2 B:PHE129 4.2 20.0 1.0
O B:HOH2066 4.2 3.4 1.0
C13 B:R711630 4.3 49.6 0.6
CB B:ALA170 4.4 24.2 1.0
CG2 B:THR173 4.4 9.9 1.0
CB B:THR173 4.4 9.9 1.0
O B:ALA170 4.6 16.4 1.0
C8 B:R711630 4.7 33.6 0.4
CE1 B:PHE129 4.7 20.0 1.0
C8 B:R711630 4.8 49.6 0.6
OG1 B:THR173 4.8 9.9 1.0
CZ B:PHE434 4.8 29.2 1.0
CG2 B:VAL440 4.9 14.5 1.0
C B:ALA170 4.9 16.4 1.0
CD2 B:PHE434 4.9 29.2 1.0

Bromine binding site 5 out of 6 in 1gsz

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Bromine 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 Bromine with other atoms in the Br 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:Br1630

b:34.2
occ:0.62
 BR23 C:R711630 0.0 34.2 0.6
BR23 C:R711630 1.0 55.8 0.4
C11 C:R711630 1.9 34.2 0.6
C11 C:R711630 2.2 55.8 0.4
C12 C:R711630 2.8 34.2 0.6
C10 C:R711630 2.9 34.2 0.6
C12 C:R711630 2.9 55.8 0.4
C10 C:R711630 3.2 55.8 0.4
CA C:ALA170 3.7 8.9 1.0
CB C:ALA170 3.7 30.6 1.0
C13 C:R711630 4.2 34.2 0.6
C9 C:R711630 4.2 34.2 0.6
CG2 C:VAL440 4.2 12.0 1.0
O C:HOH2056 4.2 20.2 1.0
C13 C:R711630 4.3 55.8 0.4
C9 C:R711630 4.4 55.8 0.4
CZ C:PHE129 4.4 10.2 1.0
O C:ALA170 4.5 8.9 1.0
C C:ALA170 4.6 8.9 1.0
CE2 C:PHE434 4.6 35.0 1.0
N C:ALA170 4.6 8.9 1.0
C8 C:R711630 4.7 34.2 0.6
CD1 C:TRP169 4.7 14.2 1.0
CB C:THR173 4.8 5.0 1.0
O C:GLU439 4.8 52.6 1.0
C8 C:R711630 4.9 55.8 0.4
CE2 C:PHE129 4.9 10.2 1.0
OG1 C:THR173 5.0 5.0 1.0

Bromine binding site 6 out of 6 in 1gsz

Go back to Bromine Binding Sites List in 1gsz
Bromine 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 Bromine with other atoms in the Br 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:Br1630

b:55.8
occ:0.38
 BR23 C:R711630 0.0 55.8 0.4
BR23 C:R711630 1.0 34.2 0.6
C11 C:R711630 1.9 55.8 0.4
C11 C:R711630 1.9 34.2 0.6
C10 C:R711630 2.8 55.8 0.4
C10 C:R711630 2.8 34.2 0.6
C12 C:R711630 2.9 55.8 0.4
C12 C:R711630 2.9 34.2 0.6
CZ C:PHE129 3.5 10.2 1.0
CE2 C:PHE434 4.0 35.0 1.0
C9 C:R711630 4.1 34.2 0.6
C13 C:R711630 4.1 34.2 0.6
CE2 C:PHE129 4.1 10.2 1.0
C9 C:R711630 4.2 55.8 0.4
C13 C:R711630 4.2 55.8 0.4
O C:HOH2056 4.2 20.2 1.0
CA C:ALA170 4.2 8.9 1.0
CG2 C:THR173 4.2 5.0 1.0
CB C:THR173 4.3 5.0 1.0
CB C:ALA170 4.5 30.6 1.0
OG1 C:THR173 4.5 5.0 1.0
CE1 C:PHE129 4.6 10.2 1.0
O C:ALA170 4.6 8.9 1.0
C8 C:R711630 4.6 34.2 0.6
C8 C:R711630 4.7 55.8 0.4
CZ C:PHE434 4.8 35.0 1.0
C C:ALA170 4.9 8.9 1.0
CD2 C:PHE434 5.0 35.0 1.0
O C:HOH2054 5.0 9.7 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 10 16:34:51 2024

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