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Chlorine in PDB 4qwt: Anaerobic Crystal Structure of DELTA413-417:Gs Lox in Complex with Arachidonate

Enzymatic activity of Anaerobic Crystal Structure of DELTA413-417:Gs Lox in Complex with Arachidonate

All present enzymatic activity of Anaerobic Crystal Structure of DELTA413-417:Gs Lox in Complex with Arachidonate:
1.13.11.40;

Protein crystallography data

The structure of Anaerobic Crystal Structure of DELTA413-417:Gs Lox in Complex with Arachidonate, PDB code: 4qwt was solved by D.B.Neau, M.E.Newcomer, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 48.42 / 2.00
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 104.030, 170.670, 104.720, 90.00, 95.36, 90.00
R / Rfree (%) 16.2 / 21.5

Other elements in 4qwt:

The structure of Anaerobic Crystal Structure of DELTA413-417:Gs Lox in Complex with Arachidonate also contains other interesting chemical elements:

Iron (Fe) 4 atoms
Calcium (Ca) 8 atoms

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Anaerobic Crystal Structure of DELTA413-417:Gs Lox in Complex with Arachidonate (pdb code 4qwt). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 6 binding sites of Chlorine where determined in the Anaerobic Crystal Structure of DELTA413-417:Gs Lox in Complex with Arachidonate, PDB code: 4qwt:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6;

Chlorine binding site 1 out of 6 in 4qwt

Go back to Chlorine Binding Sites List in 4qwt
Chlorine binding site 1 out of 6 in the Anaerobic Crystal Structure of DELTA413-417:Gs Lox in Complex with Arachidonate


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Anaerobic Crystal Structure of DELTA413-417:Gs Lox in Complex with Arachidonate within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl713

b:25.0
occ:1.00
 N A:GLU646 3.1 28.6 1.0
N A:ALA117 3.1 21.1 1.0
N A:ASP647 3.2 25.6 1.0
CB A:ALA117 3.7 25.6 1.0
CB A:ASP647 3.7 26.5 0.9
CE3 A:TRP645 3.7 23.0 1.0
CA A:GLU116 3.8 28.2 1.0
CA A:GLU646 3.9 29.7 1.0
C A:GLU116 3.9 26.4 1.0
CA A:TRP645 4.0 23.2 0.8
CA A:ALA117 4.0 23.8 1.0
C A:TRP645 4.0 26.3 1.0
CD A:LYS411 4.1 24.7 0.9
C A:GLU646 4.1 27.8 0.8
CA A:ASP647 4.1 27.2 1.0
CB A:GLU646 4.1 30.6 1.0
CE A:LYS411 4.2 28.9 0.9
CB A:GLU116 4.2 26.4 0.9
CZ A:PHE509 4.3 22.3 0.9
CZ3 A:TRP645 4.4 20.6 1.0
CB A:TRP645 4.6 21.9 1.0
O A:ALA644 4.6 22.8 1.0
CG A:GLU116 4.7 27.8 0.8
CE1 A:PHE509 4.7 24.5 0.9
CD2 A:TRP645 4.7 23.0 0.9
O A:GLY115 4.9 27.9 1.0
CG A:GLU646 4.9 30.3 0.4

Chlorine binding site 2 out of 6 in 4qwt

Go back to Chlorine Binding Sites List in 4qwt
Chlorine binding site 2 out of 6 in the Anaerobic Crystal Structure of DELTA413-417:Gs Lox in Complex with Arachidonate


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Anaerobic Crystal Structure of DELTA413-417:Gs Lox in Complex with Arachidonate within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl714

b:35.6
occ:0.70
 N A:PHE58 3.0 26.3 1.0
O A:HOH845 3.1 24.7 1.0
N A:ASP36 3.4 21.9 1.0
CA A:GLY57 3.5 29.3 1.0
CA A:THR35 3.5 25.6 1.0
CB A:THR35 3.6 24.6 0.9
C A:GLY57 3.8 29.8 1.0
CB A:PHE58 3.8 27.6 1.0
O A:HOH1114 3.8 31.4 0.9
O A:HOH1121 3.9 31.7 0.9
C A:THR35 4.0 22.3 1.0
O A:HOH1122 4.0 30.4 0.8
CA A:PHE58 4.0 25.3 1.0
CG2 A:THR35 4.2 21.8 1.0
CB A:ASP36 4.6 25.1 1.0
CA A:ASP36 4.6 23.5 1.0
CD2 A:LEU38 4.6 27.4 0.8
N A:THR35 4.8 19.6 1.0
N A:GLY57 4.8 25.4 1.0
OG1 A:THR35 4.9 23.4 1.0
O A:ARG34 4.9 23.8 1.0
O A:HOH1036 4.9 37.4 1.0
O A:GLY57 5.0 31.7 1.0

Chlorine binding site 3 out of 6 in 4qwt

Go back to Chlorine Binding Sites List in 4qwt
Chlorine binding site 3 out of 6 in the Anaerobic Crystal Structure of DELTA413-417:Gs Lox in Complex with Arachidonate


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Anaerobic Crystal Structure of DELTA413-417:Gs Lox in Complex with Arachidonate within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl709

b:31.6
occ:1.00
 N B:GLU646 3.0 24.2 0.8
N B:ASP647 3.2 25.9 1.0
N B:ALA117 3.2 23.0 1.0
O B:HOH1004 3.3 34.2 0.7
CE3 B:TRP645 3.7 24.4 1.0
CB B:ALA117 3.7 19.8 1.0
CB B:ASP647 3.7 24.3 1.0
CA B:GLU646 3.9 27.5 1.0
CA B:GLU116 3.9 26.3 1.0
CA B:TRP645 3.9 22.5 1.0
CD B:LYS411 3.9 22.1 1.0
C B:TRP645 4.0 24.6 0.8
CE B:LYS411 4.0 24.8 1.0
C B:GLU646 4.0 25.4 0.9
C B:GLU116 4.0 30.4 1.0
CA B:ALA117 4.0 27.1 0.8
CA B:ASP647 4.0 21.7 1.0
CB B:GLU646 4.1 26.6 1.0
CZ3 B:TRP645 4.4 21.9 1.0
CB B:GLU116 4.4 31.9 0.8
CZ B:PHE509 4.5 19.4 0.8
O B:ALA644 4.5 20.0 0.8
CB B:TRP645 4.6 22.3 1.0
CD2 B:TRP645 4.7 22.9 1.0
O B:GLY115 4.7 24.3 1.0
CG B:GLU116 4.8 30.6 0.8
CE1 B:PHE509 4.8 22.0 1.0
CG B:GLU646 4.9 26.3 0.4
NZ B:LYS411 4.9 31.2 1.0

Chlorine binding site 4 out of 6 in 4qwt

Go back to Chlorine Binding Sites List in 4qwt
Chlorine binding site 4 out of 6 in the Anaerobic Crystal Structure of DELTA413-417:Gs Lox in Complex with Arachidonate


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Anaerobic Crystal Structure of DELTA413-417:Gs Lox in Complex with Arachidonate within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl712

b:38.7
occ:0.81
 OD2 C:ASP647 2.7 31.1 0.5
N C:GLU646 3.0 30.9 1.0
N C:ASP647 3.2 30.0 0.5
N C:ASP647 3.2 30.0 0.5
N C:ALA117 3.4 26.1 0.9
CE3 C:TRP645 3.6 24.6 1.0
CG C:ASP647 3.6 35.6 0.5
CB C:ASP647 3.8 32.4 0.5
CA C:TRP645 3.8 29.9 1.0
CD C:LYS411 3.9 24.8 1.0
CE C:LYS411 3.9 29.4 1.0
CB C:ALA117 3.9 24.9 1.0
CB C:ASP647 3.9 32.5 0.5
CA C:GLU646 3.9 34.1 1.0
C C:TRP645 3.9 33.4 0.7
C C:GLU646 4.1 30.9 1.0
CA C:GLU116 4.1 41.7 1.0
CA C:ASP647 4.1 30.5 0.5
C C:GLU116 4.2 32.9 1.0
CA C:ASP647 4.2 30.5 0.5
CB C:GLU646 4.2 38.1 1.0
CA C:ALA117 4.2 26.2 1.0
CZ3 C:TRP645 4.2 22.8 1.0
O C:ALA644 4.3 35.5 1.0
O C:GLY115 4.5 39.6 1.0
CD2 C:TRP645 4.6 26.5 1.0
CB C:TRP645 4.6 29.6 1.0
OD1 C:ASP647 4.7 44.1 0.5
CZ C:PHE509 4.8 25.8 1.0
CG C:GLU646 4.8 45.9 1.0
N C:TRP645 4.9 30.6 1.0
NZ C:LYS411 4.9 31.5 1.0
CB C:GLU116 4.9 42.6 0.4

Chlorine binding site 5 out of 6 in 4qwt

Go back to Chlorine Binding Sites List in 4qwt
Chlorine binding site 5 out of 6 in the Anaerobic Crystal Structure of DELTA413-417:Gs Lox in Complex with Arachidonate


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 5 of Anaerobic Crystal Structure of DELTA413-417:Gs Lox in Complex with Arachidonate within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl713

b:27.0
occ:1.00
 N C:ASP36 3.1 21.0 1.0
N C:PHE58 3.2 26.4 1.0
CA C:THR35 3.6 21.4 1.0
CB C:THR35 3.7 22.0 1.0
CA C:GLY57 3.8 25.2 1.0
C C:THR35 3.9 21.0 1.0
CB C:PHE58 3.9 26.8 1.0
C C:GLY57 4.0 25.5 1.0
CG C:ASP36 4.0 24.0 0.8
CB C:ASP36 4.0 26.1 1.0
OD2 C:ASP36 4.1 25.1 0.9
CA C:ASP36 4.1 22.4 1.0
CA C:PHE58 4.1 26.3 1.0
CD2 C:LEU38 4.2 25.7 1.0
O C:HOH1051 4.3 42.0 1.0
OD1 C:ASP36 4.4 24.2 0.8
CG2 C:THR35 4.4 20.4 1.0
O C:ASP36 4.8 22.6 1.0
OG1 C:THR35 4.8 19.9 1.0
C C:ASP36 4.9 24.5 0.8
N C:THR35 5.0 19.6 1.0

Chlorine binding site 6 out of 6 in 4qwt

Go back to Chlorine Binding Sites List in 4qwt
Chlorine binding site 6 out of 6 in the Anaerobic Crystal Structure of DELTA413-417:Gs Lox in Complex with Arachidonate


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 6 of Anaerobic Crystal Structure of DELTA413-417:Gs Lox in Complex with Arachidonate within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Cl707

b:29.3
occ:1.00
 N D:GLU646 3.0 26.9 0.9
N D:ALA117 3.1 26.3 1.0
NZ D:LYS411 3.2 25.6 0.5
N D:ASP647 3.2 32.1 1.0
CE3 D:TRP645 3.7 23.1 1.0
CA D:GLU116 3.8 26.3 1.0
CB D:ALA117 3.8 22.4 1.0
CB D:ASP647 3.8 26.2 1.0
CA D:GLU646 3.9 31.7 1.0
CA D:TRP645 3.9 26.4 1.0
C D:GLU116 3.9 28.6 1.0
C D:TRP645 4.0 26.9 1.0
CD D:LYS411 4.0 23.6 0.5
CD D:LYS411 4.0 23.6 0.5
C D:GLU646 4.0 31.8 0.9
CB D:GLU646 4.0 32.1 1.0
CA D:ALA117 4.0 28.0 1.0
CE D:LYS411 4.1 24.2 0.5
CE D:LYS411 4.1 24.5 0.5
CA D:ASP647 4.1 25.5 1.0
CB D:GLU116 4.2 32.8 0.8
CZ3 D:TRP645 4.3 18.7 1.0
O D:ALA644 4.5 22.2 0.8
CZ D:PHE509 4.5 22.2 1.0
CG D:GLU116 4.6 35.6 0.6
CB D:TRP645 4.7 24.2 1.0
CD2 D:TRP645 4.7 21.8 1.0
CG D:GLU646 4.8 35.9 0.7
CE1 D:PHE509 4.9 25.9 0.8
O D:GLY115 4.9 33.1 1.0
N D:TRP645 5.0 24.0 1.0

Reference:

D.B.Neau, G.Bender, W.E.Boeglin, S.G.Bartlett, A.R.Brash, M.E.Newcomer. Crystal Structure of A Lipoxygenase in Complex with Substrate: the Arachidonic Acid Binding Site of 8R-Lipoxygenase. J.Biol.Chem. 2014.
ISSN: ESSN 1083-351X
PubMed: 25231982
DOI: 10.1074/JBC.M114.599662
Page generated: Sat Dec 12 11:09:13 2020

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