Iron 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:

Chlorine (Cl) 6 atoms
Calcium (Ca) 8 atoms

Iron Binding Sites:

The binding sites of Iron 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 Iron atom.
In total 4 binding sites of Iron where determined in the Anaerobic Crystal Structure of DELTA413-417:Gs Lox in Complex with Arachidonate, PDB code: 4qwt:
Jump to Iron binding site number: 1; 2; 3; 4;

Iron binding site 1 out of 4 in 4qwt

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


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe 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:Fe701

b:22.3
occ:1.00
 NE2 A:HIS389 2.3 18.3 1.0
NE2 A:HIS570 2.3 19.9 1.0
OXT A:ILE693 2.3 18.6 1.0
O A:HOH1352 2.3 27.9 1.0
NE2 A:HIS384 2.4 21.2 1.0
CD2 A:HIS570 3.1 18.0 1.0
OD1 A:ASN574 3.1 23.6 0.9
CD2 A:HIS389 3.2 17.8 1.0
C A:ILE693 3.2 20.4 0.7
CE1 A:HIS384 3.2 22.3 0.8
CE1 A:HIS389 3.3 19.1 0.9
O A:ILE693 3.4 18.4 0.8
CE1 A:HIS570 3.4 17.4 0.8
CD2 A:HIS384 3.4 16.6 1.0
CG A:ASN574 3.6 20.3 1.0
CB A:ASN574 4.1 19.7 1.0
CG A:HIS570 4.3 17.6 0.9
ND2 A:ASN574 4.3 21.3 1.0
ND1 A:HIS389 4.4 17.2 0.9
CG A:HIS389 4.4 18.6 1.0
ND1 A:HIS384 4.4 20.0 0.8
ND1 A:HIS570 4.4 16.8 1.0
CG A:HIS384 4.5 16.6 1.0
CA A:ILE693 4.6 18.2 1.0
CG2 A:THR691 4.7 17.2 1.0
N A:ILE693 4.8 17.7 1.0

Iron binding site 2 out of 4 in 4qwt

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


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe 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
B:Fe701

b:26.4
occ:1.00
 NE2 B:HIS570 2.3 23.8 1.0
O B:HOH1150 2.3 28.6 1.0
NE2 B:HIS389 2.3 24.2 1.0
OXT B:ILE693 2.4 20.9 1.0
NE2 B:HIS384 2.4 27.2 1.0
OD1 B:ASN574 3.1 28.0 1.0
CD2 B:HIS570 3.1 22.2 1.0
CD2 B:HIS389 3.2 25.4 1.0
CE1 B:HIS384 3.2 28.9 0.9
C B:ILE693 3.3 29.3 1.0
CE1 B:HIS570 3.4 22.8 0.8
CE1 B:HIS389 3.4 28.5 1.0
CD2 B:HIS384 3.4 28.6 1.0
O B:ILE693 3.5 25.4 1.0
CG B:ASN574 3.6 25.3 0.8
CB B:ASN574 4.1 23.8 1.0
ND2 B:ASN574 4.3 22.8 1.0
CG B:HIS570 4.3 21.3 0.9
CG B:HIS389 4.4 27.7 1.0
ND1 B:HIS384 4.4 26.5 0.7
ND1 B:HIS570 4.4 22.2 1.0
ND1 B:HIS389 4.4 26.8 1.0
CG B:HIS384 4.5 26.9 1.0
O B:HOH1156 4.6 40.8 1.0
CG2 B:THR691 4.7 23.9 1.0
CA B:ILE693 4.7 26.2 1.0
N B:ILE693 4.9 24.3 1.0

Iron binding site 3 out of 4 in 4qwt

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


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe 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
C:Fe701

b:22.6
occ:1.00
 NE2 C:HIS570 2.2 18.2 1.0
O C:HOH815 2.3 26.8 1.0
NE2 C:HIS389 2.3 22.6 1.0
O C:ILE693 2.3 18.6 1.0
NE2 C:HIS384 2.3 19.1 1.0
CD2 C:HIS570 3.1 15.7 1.0
OD1 C:ASN574 3.1 27.2 0.9
CE1 C:HIS384 3.2 23.7 1.0
C C:ILE693 3.2 22.7 0.6
CD2 C:HIS389 3.3 21.5 1.0
CE1 C:HIS389 3.3 23.3 0.9
CE1 C:HIS570 3.3 18.0 1.0
OXT C:ILE693 3.4 23.2 1.0
CD2 C:HIS384 3.4 21.7 1.0
CG C:ASN574 3.6 22.5 1.0
CB C:ASN574 4.1 22.4 1.0
CG C:HIS570 4.3 18.1 0.9
C10 C:ACD715 4.3 40.0 1.0
ND2 C:ASN574 4.3 20.4 1.0
ND1 C:HIS384 4.4 22.8 0.9
ND1 C:HIS570 4.4 19.0 0.9
C9 C:ACD715 4.4 38.0 1.0
ND1 C:HIS389 4.4 23.2 1.0
CG C:HIS389 4.4 27.4 1.0
CG C:HIS384 4.5 22.8 1.0
CA C:ILE693 4.6 20.5 1.0
CG2 C:THR691 4.8 20.9 1.0
C11 C:ACD715 4.8 34.2 1.0
N C:ILE693 4.8 19.4 1.0

Iron binding site 4 out of 4 in 4qwt

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


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe 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
D:Fe702

b:24.9
occ:1.00
 NE2 D:HIS570 2.3 19.9 1.0
O D:HOH819 2.3 26.6 0.9
NE2 D:HIS389 2.3 20.7 1.0
OXT D:ILE693 2.3 22.1 1.0
NE2 D:HIS384 2.4 23.3 1.0
CD2 D:HIS570 3.1 18.0 1.0
OD1 D:ASN574 3.1 25.1 0.8
CD2 D:HIS389 3.1 20.5 1.0
CE1 D:HIS384 3.2 30.3 1.0
C D:ILE693 3.3 22.5 0.6
CE1 D:HIS570 3.4 20.9 1.0
O D:ILE693 3.4 24.1 1.0
CE1 D:HIS389 3.4 21.2 0.7
CD2 D:HIS384 3.5 22.9 1.0
CG D:ASN574 3.6 24.1 1.0
CB D:ASN574 4.1 23.4 1.0
ND2 D:ASN574 4.3 24.3 1.0
CG D:HIS570 4.3 20.4 1.0
ND1 D:HIS384 4.3 26.7 0.8
CG D:HIS389 4.4 22.6 0.8
ND1 D:HIS570 4.4 16.0 1.0
ND1 D:HIS389 4.5 19.1 1.0
CG D:HIS384 4.5 24.9 1.0
CA D:ILE693 4.6 20.0 1.0
CG2 D:THR691 4.7 21.6 1.0
N D:ILE693 4.8 21.2 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: Sun Dec 13 15:45:20 2020

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