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Iron in PDB 3cix: X-Ray Structure of the [Fefe]-Hydrogenase Maturase Hyde From Thermotoga Maritima in Complex with Thiocyanate

Protein crystallography data

The structure of X-Ray Structure of the [Fefe]-Hydrogenase Maturase Hyde From Thermotoga Maritima in Complex with Thiocyanate, PDB code: 3cix was solved by Y.Nicolet, J.K.Ruback, M.C.Posewitz, P.Amara, C.Mathevon, M.Atta, M.Fontecave, J.C.Fontecilla-Camps, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 32.87 / 1.70
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 50.927, 79.728, 86.077, 90.00, 90.00, 90.00
R / Rfree (%) 14.6 / 18.9

Other elements in 3cix:

The structure of X-Ray Structure of the [Fefe]-Hydrogenase Maturase Hyde From Thermotoga Maritima in Complex with Thiocyanate also contains other interesting chemical elements:

Chlorine (Cl) 3 atoms

Iron Binding Sites:

The binding sites of Iron atom in the X-Ray Structure of the [Fefe]-Hydrogenase Maturase Hyde From Thermotoga Maritima in Complex with Thiocyanate (pdb code 3cix). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total 6 binding sites of Iron where determined in the X-Ray Structure of the [Fefe]-Hydrogenase Maturase Hyde From Thermotoga Maritima in Complex with Thiocyanate, PDB code: 3cix:
Jump to Iron binding site number: 1; 2; 3; 4; 5; 6;

Iron binding site 1 out of 6 in 3cix

Go back to Iron Binding Sites List in 3cix
Iron binding site 1 out of 6 in the X-Ray Structure of the [Fefe]-Hydrogenase Maturase Hyde From Thermotoga Maritima in Complex with Thiocyanate


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of X-Ray Structure of the [Fefe]-Hydrogenase Maturase Hyde From Thermotoga Maritima in Complex with Thiocyanate within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Fe2460

b:14.2
occ:1.00
 FE1 A:SF42460 0.0 14.2 1.0
S4 A:SF42460 2.3 15.4 1.0
S2 A:SF42460 2.3 14.8 1.0
S3 A:SF42460 2.3 14.9 1.0
SG A:CYS67 2.4 15.8 1.0
FE4 A:SF42460 2.7 14.2 1.0
FE3 A:SF42460 2.7 13.7 1.0
FE2 A:SF42460 2.9 15.0 1.0
CB A:CYS67 3.2 13.2 1.0
S1 A:SF42460 3.9 14.2 1.0
O A:HOH2526 4.0 19.6 1.0
O A:SAH1501 4.2 14.8 1.0
N A:CYS67 4.3 13.2 1.0
CB A:LYS65 4.4 13.6 1.0
CA A:CYS67 4.4 13.4 1.0
CB A:CYS70 4.4 13.4 1.0
NH2 A:ARG172 4.5 14.5 1.0
OH A:TYR69 4.6 14.6 1.0
SG A:CYS70 4.7 14.1 1.0
SG A:CYS63 4.7 13.8 1.0
CE1 A:TYR69 4.9 13.0 1.0
O A:HOH2480 4.9 15.2 1.0
CD A:LYS65 5.0 14.6 1.0
NE A:ARG172 5.0 13.2 1.0

Iron binding site 2 out of 6 in 3cix

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Iron binding site 2 out of 6 in the X-Ray Structure of the [Fefe]-Hydrogenase Maturase Hyde From Thermotoga Maritima in Complex with Thiocyanate


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 2 of X-Ray Structure of the [Fefe]-Hydrogenase Maturase Hyde From Thermotoga Maritima in Complex with Thiocyanate within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Fe2460

b:15.0
occ:1.00
 FE2 A:SF42460 0.0 15.0 1.0
O A:SAH1501 2.3 14.8 1.0
N A:SAH1501 2.3 15.1 1.0
S3 A:SF42460 2.3 14.9 1.0
S4 A:SF42460 2.4 15.4 1.0
S1 A:SF42460 2.4 14.2 1.0
FE4 A:SF42460 2.8 14.2 1.0
FE1 A:SF42460 2.9 14.2 1.0
FE3 A:SF42460 2.9 13.7 1.0
C A:SAH1501 3.1 16.3 1.0
CA A:SAH1501 3.2 16.5 1.0
SD A:SAH1501 3.4 23.4 1.0
CG A:SAH1501 3.8 20.2 1.0
CB A:SAH1501 4.0 16.9 1.0
S2 A:SF42460 4.1 14.8 1.0
O A:HOH2480 4.1 15.2 1.0
O A:HOH2526 4.2 19.6 1.0
OXT A:SAH1501 4.3 15.8 1.0
SG A:CYS63 4.8 13.8 1.0
SG A:CYS70 4.9 14.1 1.0

Iron binding site 3 out of 6 in 3cix

Go back to Iron Binding Sites List in 3cix
Iron binding site 3 out of 6 in the X-Ray Structure of the [Fefe]-Hydrogenase Maturase Hyde From Thermotoga Maritima in Complex with Thiocyanate


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 3 of X-Ray Structure of the [Fefe]-Hydrogenase Maturase Hyde From Thermotoga Maritima in Complex with Thiocyanate within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Fe2460

b:13.7
occ:1.00
 FE3 A:SF42460 0.0 13.7 1.0
SG A:CYS63 2.3 13.8 1.0
S2 A:SF42460 2.3 14.8 1.0
S4 A:SF42460 2.3 15.4 1.0
S1 A:SF42460 2.3 14.2 1.0
FE4 A:SF42460 2.7 14.2 1.0
FE1 A:SF42460 2.7 14.2 1.0
FE2 A:SF42460 2.9 15.0 1.0
CB A:CYS63 3.4 13.0 1.0
S3 A:SF42460 3.9 14.9 1.0
N A:SAH1501 4.1 15.1 1.0
CB A:LYS65 4.2 13.6 1.0
N A:GLU110 4.4 10.7 1.0
CA A:GLY109 4.6 11.7 1.0
O A:LYS65 4.6 14.1 1.0
CA A:CYS63 4.8 12.3 1.0
C A:LYS65 4.8 12.9 1.0
N A:LYS65 4.8 12.5 1.0
SG A:CYS70 4.8 14.1 1.0
CA A:LYS65 4.8 12.9 1.0
SG A:CYS67 4.9 15.8 1.0
O A:LEU72 4.9 12.8 1.0
O A:SAH1501 5.0 14.8 1.0

Iron binding site 4 out of 6 in 3cix

Go back to Iron Binding Sites List in 3cix
Iron binding site 4 out of 6 in the X-Ray Structure of the [Fefe]-Hydrogenase Maturase Hyde From Thermotoga Maritima in Complex with Thiocyanate


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 4 of X-Ray Structure of the [Fefe]-Hydrogenase Maturase Hyde From Thermotoga Maritima in Complex with Thiocyanate within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Fe2460

b:14.2
occ:1.00
 FE4 A:SF42460 0.0 14.2 1.0
S1 A:SF42460 2.3 14.2 1.0
SG A:CYS70 2.3 14.1 1.0
S2 A:SF42460 2.3 14.8 1.0
S3 A:SF42460 2.3 14.9 1.0
FE3 A:SF42460 2.7 13.7 1.0
FE1 A:SF42460 2.7 14.2 1.0
FE2 A:SF42460 2.8 15.0 1.0
CB A:CYS70 3.0 13.4 1.0
S4 A:SF42460 3.8 15.4 1.0
CB A:LEU72 4.4 13.9 1.0
CA A:CYS70 4.5 13.3 1.0
SD A:SAH1501 4.5 23.4 1.0
CD2 A:LEU305 4.6 19.8 1.0
CB A:CYS67 4.7 13.2 1.0
N A:ARG73 4.8 13.2 1.0
N A:SAH1501 4.8 15.1 1.0
SG A:CYS63 4.8 13.8 1.0
SG A:CYS67 4.8 15.8 1.0
C A:LEU72 4.9 13.2 1.0
N A:LEU72 4.9 13.2 1.0
O A:SAH1501 4.9 14.8 1.0
CA A:LEU72 4.9 13.4 1.0

Iron binding site 5 out of 6 in 3cix

Go back to Iron Binding Sites List in 3cix
Iron binding site 5 out of 6 in the X-Ray Structure of the [Fefe]-Hydrogenase Maturase Hyde From Thermotoga Maritima in Complex with Thiocyanate


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 5 of X-Ray Structure of the [Fefe]-Hydrogenase Maturase Hyde From Thermotoga Maritima in Complex with Thiocyanate within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Fe1707

b:20.5
occ:0.50
 FE1 A:FES1707 0.0 20.5 0.5
S2 A:FES1707 2.2 28.1 0.5
S1 A:FES1707 2.2 20.1 0.5
SG A:CYS311 2.3 28.1 0.7
SG A:CYS319 2.6 16.8 0.7
FE2 A:FES1707 2.8 25.8 0.5
CB A:CYS311 3.3 29.1 1.0
CB A:CYS319 3.5 15.1 1.0
O A:HOH2582 3.6 19.9 1.0
CA A:CYS319 3.9 14.9 1.0
O A:HOH2461 4.0 20.1 0.5
CA A:CYS311 4.3 28.9 1.0
N A:CYS319 4.7 14.9 1.0
NH1 A:ARG279 4.7 21.0 1.0
CB A:CYS322 4.8 17.9 1.0
SG A:CYS322 4.8 21.4 0.7
NH2 A:ARG279 4.8 22.0 1.0
CG A:GLU314 4.9 34.5 1.0
C A:CYS319 5.0 14.7 1.0

Iron binding site 6 out of 6 in 3cix

Go back to Iron Binding Sites List in 3cix
Iron binding site 6 out of 6 in the X-Ray Structure of the [Fefe]-Hydrogenase Maturase Hyde From Thermotoga Maritima in Complex with Thiocyanate


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 6 of X-Ray Structure of the [Fefe]-Hydrogenase Maturase Hyde From Thermotoga Maritima in Complex with Thiocyanate within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Fe1707

b:25.8
occ:0.50
 FE2 A:FES1707 0.0 25.8 0.5
O A:HOH2461 2.1 20.1 0.5
S1 A:FES1707 2.2 20.1 0.5
S2 A:FES1707 2.2 28.1 0.5
SG A:CYS322 2.3 21.4 0.7
FE1 A:FES1707 2.8 20.5 0.5
CB A:CYS322 3.3 17.9 1.0
NH2 A:ARG279 3.8 22.0 1.0
SG A:CYS311 4.2 28.1 0.7
CA A:CYS322 4.6 17.0 1.0
CZ A:ARG279 4.8 20.4 1.0
NH1 A:ARG279 4.8 21.0 1.0
C A:CYS322 4.9 16.4 1.0

Reference:

Y.Nicolet, J.K.Rubach, M.C.Posewitz, P.Amara, C.Mathevon, M.Atta, M.Fontecave, J.C.Fontecilla-Camps. X-Ray Structure of the [Fefe]-Hydrogenase Maturase Hyde From Thermotoga Maritima J.Biol.Chem. V. 283 18861 2008.
ISSN: ISSN 0021-9258
PubMed: 18400755
DOI: 10.1074/JBC.M801161200
Page generated: Sun Aug 4 08:22:16 2024

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