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Iron in PDB 6jll: Xfel Structure of Cyanobacterial Photosystem II (2F State, DATASET1)

Enzymatic activity of Xfel Structure of Cyanobacterial Photosystem II (2F State, DATASET1)

All present enzymatic activity of Xfel Structure of Cyanobacterial Photosystem II (2F State, DATASET1):
1.10.3.9;

Protein crystallography data

The structure of Xfel Structure of Cyanobacterial Photosystem II (2F State, DATASET1), PDB code: 6jll was solved by M.Suga, J.R.Shen, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 19.99 / 2.15
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 121.970, 228.720, 286.980, 90.00, 90.00, 90.00
R / Rfree (%) 15.6 / 20.3

Other elements in 6jll:

The structure of Xfel Structure of Cyanobacterial Photosystem II (2F State, DATASET1) also contains other interesting chemical elements:

Magnesium (Mg) 72 atoms
Manganese (Mn) 16 atoms
Calcium (Ca) 13 atoms
Chlorine (Cl) 10 atoms

Iron Binding Sites:

The binding sites of Iron atom in the Xfel Structure of Cyanobacterial Photosystem II (2F State, DATASET1) (pdb code 6jll). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total 7 binding sites of Iron where determined in the Xfel Structure of Cyanobacterial Photosystem II (2F State, DATASET1), PDB code: 6jll:
Jump to Iron binding site number: 1; 2; 3; 4; 5; 6; 7;

Iron binding site 1 out of 7 in 6jll

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Iron binding site 1 out of 7 in the Xfel Structure of Cyanobacterial Photosystem II (2F State, DATASET1)


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of Xfel Structure of Cyanobacterial Photosystem II (2F State, DATASET1) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Fe401

b:45.9
occ:0.49
FE A:FE2401 0.0 45.9 0.5
FE A:FE2401 0.1 47.2 0.5
NE2 A:HIS215 2.1 40.5 0.5
NE2 D:HIS214 2.2 41.0 0.5
NE2 D:HIS214 2.2 40.7 0.5
NE2 A:HIS215 2.2 40.6 0.5
NE2 D:HIS268 2.3 36.0 0.5
O2 A:BCT404 2.4 52.1 0.5
O1 A:BCT404 2.4 51.3 0.5
NE2 A:HIS272 2.4 38.4 0.5
NE2 A:HIS272 2.4 38.6 0.5
NE2 D:HIS268 2.4 36.1 0.5
O2 A:BCT404 2.4 52.5 0.5
O1 A:BCT404 2.4 51.5 0.5
C A:BCT404 2.7 57.9 0.5
C A:BCT404 2.7 57.8 0.5
CE1 A:HIS215 3.0 40.2 0.5
CE1 A:HIS215 3.0 40.2 0.5
CE1 D:HIS214 3.0 37.1 0.5
CE1 D:HIS214 3.1 36.5 0.5
CD2 D:HIS214 3.2 38.9 0.5
CD2 A:HIS215 3.2 39.1 0.5
CD2 D:HIS214 3.2 38.2 0.5
CE1 D:HIS268 3.3 33.5 0.5
CD2 A:HIS215 3.3 38.8 0.5
CE1 D:HIS268 3.3 33.2 0.5
CE1 A:HIS272 3.3 42.9 0.5
CE1 A:HIS272 3.3 42.4 0.5
CD2 A:HIS272 3.3 39.5 0.5
CD2 A:HIS272 3.3 39.0 0.5
CD2 D:HIS268 3.4 33.7 0.5
CD2 D:HIS268 3.4 34.0 0.5
O3 A:BCT404 4.0 63.5 0.5
O3 A:BCT404 4.0 63.3 0.5
ND1 A:HIS215 4.1 40.3 0.5
ND1 D:HIS214 4.2 35.8 0.5
ND1 A:HIS215 4.2 40.5 0.5
ND1 D:HIS214 4.2 35.4 0.5
CG A:HIS215 4.3 41.7 0.5
CG D:HIS214 4.3 36.0 0.5
CG D:HIS214 4.3 35.8 0.5
CG A:HIS215 4.4 41.8 0.5
ND1 D:HIS268 4.4 37.8 0.5
ND1 D:HIS268 4.4 37.7 0.5
ND1 A:HIS272 4.5 42.6 0.5
ND1 A:HIS272 4.5 42.5 0.5
CG A:HIS272 4.5 40.5 0.5
CG A:HIS272 4.5 40.3 0.5
CG D:HIS268 4.5 37.8 0.5
CG D:HIS268 4.5 37.8 0.5
CG2 A:VAL219 4.6 43.4 0.5
CG2 A:VAL219 4.7 42.1 0.5
CG2 D:VAL218 4.7 35.2 1.0
OH D:TYR244 4.8 47.5 0.5

Iron binding site 2 out of 7 in 6jll

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Iron binding site 2 out of 7 in the Xfel Structure of Cyanobacterial Photosystem II (2F State, DATASET1)


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 2 of Xfel Structure of Cyanobacterial Photosystem II (2F State, DATASET1) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Fe401

b:47.2
occ:0.51
FE A:FE2401 0.0 47.2 0.5
FE A:FE2401 0.1 45.9 0.5
NE2 A:HIS215 2.1 40.5 0.5
NE2 A:HIS215 2.2 40.6 0.5
NE2 D:HIS214 2.2 41.0 0.5
NE2 D:HIS214 2.2 40.7 0.5
O2 A:BCT404 2.3 52.1 0.5
O1 A:BCT404 2.3 51.3 0.5
NE2 D:HIS268 2.3 36.0 0.5
O2 A:BCT404 2.3 52.5 0.5
NE2 D:HIS268 2.3 36.1 0.5
O1 A:BCT404 2.3 51.5 0.5
NE2 A:HIS272 2.4 38.4 0.5
NE2 A:HIS272 2.4 38.6 0.5
C A:BCT404 2.6 57.9 0.5
C A:BCT404 2.6 57.8 0.5
CE1 A:HIS215 3.0 40.2 0.5
CE1 A:HIS215 3.0 40.2 0.5
CE1 D:HIS214 3.1 37.1 0.5
CE1 D:HIS214 3.2 36.5 0.5
CE1 D:HIS268 3.2 33.5 0.5
CE1 D:HIS268 3.2 33.2 0.5
CD2 A:HIS215 3.3 39.1 0.5
CD2 D:HIS214 3.3 38.9 0.5
CD2 D:HIS214 3.3 38.2 0.5
CD2 A:HIS215 3.3 38.8 0.5
CE1 A:HIS272 3.3 42.9 0.5
CE1 A:HIS272 3.3 42.4 0.5
CD2 D:HIS268 3.4 33.7 0.5
CD2 D:HIS268 3.4 34.0 0.5
CD2 A:HIS272 3.4 39.5 0.5
CD2 A:HIS272 3.4 39.0 0.5
O3 A:BCT404 3.9 63.5 0.5
O3 A:BCT404 4.0 63.3 0.5
ND1 A:HIS215 4.1 40.3 0.5
ND1 A:HIS215 4.2 40.5 0.5
ND1 D:HIS214 4.3 35.8 0.5
ND1 D:HIS214 4.3 35.4 0.5
CG A:HIS215 4.3 41.7 0.5
ND1 D:HIS268 4.4 37.8 0.5
CG D:HIS214 4.4 36.0 0.5
CG A:HIS215 4.4 41.8 0.5
ND1 D:HIS268 4.4 37.7 0.5
CG D:HIS214 4.4 35.8 0.5
CG D:HIS268 4.5 37.8 0.5
ND1 A:HIS272 4.5 42.5 0.5
ND1 A:HIS272 4.5 42.6 0.5
CG D:HIS268 4.5 37.8 0.5
CG A:HIS272 4.5 40.5 0.5
CG A:HIS272 4.5 40.3 0.5
CG2 A:VAL219 4.6 43.4 0.5
CG2 A:VAL219 4.6 42.1 0.5
CG2 D:VAL218 4.7 35.2 1.0
OH D:TYR244 4.8 47.5 0.5

Iron binding site 3 out of 7 in 6jll

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Iron binding site 3 out of 7 in the Xfel Structure of Cyanobacterial Photosystem II (2F State, DATASET1)


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 3 of Xfel Structure of Cyanobacterial Photosystem II (2F State, DATASET1) within 5.0Å range:
probe atom residue distance (Å) B Occ
F:Fe102

b:69.2
occ:1.00
FE F:HEM102 0.0 69.2 1.0
ND F:HEM102 2.0 53.5 1.0
NA F:HEM102 2.0 73.3 1.0
NC F:HEM102 2.1 54.9 1.0
NE2 F:HIS24 2.1 80.1 1.0
NB F:HEM102 2.1 57.1 1.0
NE2 E:HIS23 2.1 65.1 1.0
C4D F:HEM102 2.9 60.7 1.0
CD2 F:HIS24 2.9 76.3 1.0
C1A F:HEM102 2.9 69.0 1.0
C1D F:HEM102 3.0 46.3 1.0
C4A F:HEM102 3.0 68.0 1.0
CE1 E:HIS23 3.1 64.4 1.0
C4C F:HEM102 3.1 59.3 1.0
C1B F:HEM102 3.1 59.3 1.0
C4B F:HEM102 3.1 54.1 1.0
CD2 E:HIS23 3.1 65.9 1.0
C1C F:HEM102 3.1 47.4 1.0
CE1 F:HIS24 3.2 79.4 1.0
CHA F:HEM102 3.3 66.8 1.0
CHD F:HEM102 3.4 57.2 1.0
CHB F:HEM102 3.5 65.1 1.0
CHC F:HEM102 3.5 52.7 1.0
CG F:HIS24 4.1 76.5 1.0
C2A F:HEM102 4.1 75.3 1.0
C3D F:HEM102 4.1 60.8 1.0
C2D F:HEM102 4.2 53.1 1.0
ND1 E:HIS23 4.2 66.4 1.0
C3A F:HEM102 4.2 75.4 1.0
ND1 F:HIS24 4.2 79.0 1.0
CG E:HIS23 4.2 72.7 1.0
C3C F:HEM102 4.3 53.8 1.0
C2C F:HEM102 4.3 52.1 1.0
C2B F:HEM102 4.3 64.8 1.0
C3B F:HEM102 4.3 64.5 1.0

Iron binding site 4 out of 7 in 6jll

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Iron binding site 4 out of 7 in the Xfel Structure of Cyanobacterial Photosystem II (2F State, DATASET1)


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 4 of Xfel Structure of Cyanobacterial Photosystem II (2F State, DATASET1) within 5.0Å range:
probe atom residue distance (Å) B Occ
V:Fe206

b:40.3
occ:1.00
FE V:HEM206 0.0 40.3 1.0
ND V:HEM206 2.0 47.5 1.0
NA V:HEM206 2.0 44.7 1.0
NC V:HEM206 2.1 36.5 1.0
NE2 V:HIS41 2.1 41.0 1.0
NE2 V:HIS92 2.1 36.8 1.0
NB V:HEM206 2.1 50.6 1.0
C4D V:HEM206 2.9 44.4 1.0
C1A V:HEM206 3.0 38.3 1.0
C1D V:HEM206 3.0 37.6 1.0
CD2 V:HIS92 3.0 48.4 1.0
C4A V:HEM206 3.0 44.9 1.0
CD2 V:HIS41 3.0 36.2 1.0
C4C V:HEM206 3.1 37.5 1.0
C1B V:HEM206 3.1 36.8 1.0
CE1 V:HIS41 3.1 39.3 1.0
C4B V:HEM206 3.1 39.5 1.0
CE1 V:HIS92 3.1 42.0 1.0
C1C V:HEM206 3.1 43.4 1.0
CHA V:HEM206 3.4 35.9 1.0
CHD V:HEM206 3.4 39.6 1.0
CHB V:HEM206 3.5 45.5 1.0
CHC V:HEM206 3.5 40.2 1.0
CG V:HIS92 4.2 49.2 1.0
ND1 V:HIS41 4.2 39.7 1.0
C2A V:HEM206 4.2 38.7 1.0
ND1 V:HIS92 4.2 42.4 1.0
CG V:HIS41 4.2 38.2 1.0
C3D V:HEM206 4.2 35.3 1.0
C3A V:HEM206 4.2 47.8 1.0
C2D V:HEM206 4.2 36.5 1.0
C3C V:HEM206 4.3 44.1 1.0
C2C V:HEM206 4.3 42.1 1.0
C2B V:HEM206 4.3 37.6 1.0
C3B V:HEM206 4.4 47.5 1.0
CE1 V:TYR75 4.7 37.9 1.0
OH V:TYR75 5.0 40.9 1.0

Iron binding site 5 out of 7 in 6jll

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Iron binding site 5 out of 7 in the Xfel Structure of Cyanobacterial Photosystem II (2F State, DATASET1)


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 5 of Xfel Structure of Cyanobacterial Photosystem II (2F State, DATASET1) within 5.0Å range:
probe atom residue distance (Å) B Occ
a:Fe406

b:46.7
occ:1.00
NE2 a:HIS215 2.0 43.3 0.5
O2 a:BCT419 2.0 53.5 0.5
O2 a:BCT419 2.1 53.4 0.5
NE2 a:HIS215 2.1 43.2 0.5
NE2 d:HIS214 2.2 39.8 0.5
NE2 d:HIS214 2.3 40.2 0.5
NE2 d:HIS268 2.3 36.7 0.5
NE2 d:HIS268 2.4 36.6 0.5
O1 a:BCT419 2.4 53.8 0.5
O1 a:BCT419 2.4 54.9 0.5
NE2 a:HIS272 2.4 43.0 0.5
NE2 a:HIS272 2.4 43.1 0.5
C a:BCT419 2.5 57.5 0.5
C a:BCT419 2.5 57.4 0.5
CE1 a:HIS215 2.9 39.1 0.5
CE1 a:HIS215 2.9 39.1 0.5
CD2 a:HIS215 3.1 43.1 0.5
CE1 d:HIS214 3.1 44.4 0.5
CE1 d:HIS214 3.2 44.9 0.5
CD2 a:HIS215 3.2 43.2 0.5
CE1 a:HIS272 3.3 45.3 0.5
CD2 d:HIS214 3.3 37.9 0.5
CE1 d:HIS268 3.3 38.4 0.5
CE1 d:HIS268 3.3 38.3 0.5
CD2 d:HIS214 3.3 38.1 0.5
CE1 a:HIS272 3.3 44.8 0.5
CD2 d:HIS268 3.3 39.4 0.5
CD2 d:HIS268 3.3 39.4 0.5
CD2 a:HIS272 3.4 40.0 0.5
CD2 a:HIS272 3.5 39.4 0.5
O3 a:BCT419 3.8 64.0 0.5
O3 a:BCT419 3.9 64.2 0.5
ND1 a:HIS215 4.0 38.0 0.5
ND1 a:HIS215 4.1 38.6 0.5
CG a:HIS215 4.2 40.5 0.5
CG a:HIS215 4.3 40.3 0.5
ND1 d:HIS214 4.3 43.1 0.5
ND1 d:HIS214 4.3 42.6 0.5
CG d:HIS214 4.4 40.2 0.5
CG d:HIS214 4.4 40.3 0.5
ND1 a:HIS272 4.4 40.9 0.5
ND1 d:HIS268 4.4 41.7 0.5
ND1 d:HIS268 4.4 41.8 0.5
ND1 a:HIS272 4.5 40.9 0.5
CG d:HIS268 4.5 39.6 0.5
CG d:HIS268 4.5 39.4 0.5
CG a:HIS272 4.5 41.7 0.5
CG a:HIS272 4.6 41.7 0.5
CG2 a:VAL219 4.6 38.1 0.5
CG2 a:VAL219 4.6 38.0 0.5
CG2 d:VAL218 4.8 44.8 1.0
OH d:TYR244 4.9 49.7 0.5
OH d:TYR244 4.9 49.5 0.5

Iron binding site 6 out of 7 in 6jll

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Iron binding site 6 out of 7 in the Xfel Structure of Cyanobacterial Photosystem II (2F State, DATASET1)


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 6 of Xfel Structure of Cyanobacterial Photosystem II (2F State, DATASET1) within 5.0Å range:
probe atom residue distance (Å) B Occ
e:Fe102

b:69.2
occ:1.00
FE e:HEM102 0.0 69.2 1.0
ND e:HEM102 2.0 63.7 1.0
NA e:HEM102 2.0 80.7 1.0
NC e:HEM102 2.1 55.5 1.0
NE2 f:HIS24 2.1 72.5 1.0
NE2 e:HIS23 2.1 87.4 1.0
NB e:HEM102 2.1 69.2 1.0
C4D e:HEM102 2.9 67.6 1.0
C1A e:HEM102 3.0 86.0 1.0
C1D e:HEM102 3.0 67.6 1.0
CE1 e:HIS23 3.0 83.5 1.0
CD2 f:HIS24 3.0 69.5 1.0
C4A e:HEM102 3.0 82.7 1.0
C4C e:HEM102 3.1 53.7 1.0
C4B e:HEM102 3.1 67.7 1.0
C1B e:HEM102 3.1 83.1 1.0
CD2 e:HIS23 3.1 82.6 1.0
C1C e:HEM102 3.1 55.5 1.0
CE1 f:HIS24 3.1 72.5 1.0
CHA e:HEM102 3.3 73.0 1.0
CHD e:HEM102 3.4 61.1 1.0
CHB e:HEM102 3.5 83.3 1.0
CHC e:HEM102 3.5 62.4 1.0
ND1 e:HIS23 4.1 80.9 1.0
C2A e:HEM102 4.2 96.6 1.0
CG e:HIS23 4.2 77.6 1.0
C3D e:HEM102 4.2 74.8 1.0
CG f:HIS24 4.2 65.7 1.0
C2D e:HEM102 4.2 72.7 1.0
ND1 f:HIS24 4.2 73.5 1.0
C3A e:HEM102 4.2 94.7 1.0
C3C e:HEM102 4.3 65.0 1.0
C2C e:HEM102 4.3 66.2 1.0
C2B e:HEM102 4.3 83.5 1.0
C3B e:HEM102 4.3 75.1 1.0
CE2 e:TYR19 4.7 69.2 1.0
NE1 f:TRP20 4.9 82.1 1.0

Iron binding site 7 out of 7 in 6jll

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Iron binding site 7 out of 7 in the Xfel Structure of Cyanobacterial Photosystem II (2F State, DATASET1)


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 7 of Xfel Structure of Cyanobacterial Photosystem II (2F State, DATASET1) within 5.0Å range:
probe atom residue distance (Å) B Occ
v:Fe205

b:50.2
occ:1.00
FE v:HEM205 0.0 50.2 1.0
ND v:HEM205 2.0 48.9 1.0
NA v:HEM205 2.0 52.8 1.0
NC v:HEM205 2.1 52.2 1.0
NE2 v:HIS92 2.1 43.4 1.0
NE2 v:HIS41 2.1 43.1 1.0
NB v:HEM205 2.1 50.0 1.0
C4D v:HEM205 2.9 47.1 1.0
C1D v:HEM205 3.0 55.4 1.0
C1A v:HEM205 3.0 48.8 1.0
CE1 v:HIS92 3.0 48.5 1.0
CD2 v:HIS41 3.0 46.3 1.0
C4C v:HEM205 3.0 50.1 1.0
C4A v:HEM205 3.0 46.4 1.0
C4B v:HEM205 3.1 47.6 1.0
C1B v:HEM205 3.1 43.9 1.0
CE1 v:HIS41 3.1 48.0 1.0
C1C v:HEM205 3.1 55.7 1.0
CD2 v:HIS92 3.1 46.5 1.0
CHA v:HEM205 3.4 45.0 1.0
CHD v:HEM205 3.4 44.8 1.0
CHB v:HEM205 3.5 44.3 1.0
CHC v:HEM205 3.5 51.6 1.0
ND1 v:HIS92 4.1 44.5 1.0
C2A v:HEM205 4.2 44.5 1.0
C3D v:HEM205 4.2 48.9 1.0
ND1 v:HIS41 4.2 48.3 1.0
CG v:HIS41 4.2 44.1 1.0
C2D v:HEM205 4.2 53.6 1.0
CG v:HIS92 4.2 47.1 1.0
C3A v:HEM205 4.2 49.6 1.0
C3C v:HEM205 4.3 49.9 1.0
C2C v:HEM205 4.3 51.9 1.0
C2B v:HEM205 4.3 47.9 1.0
C3B v:HEM205 4.4 51.0 1.0
CE1 v:TYR75 4.8 45.1 1.0
OH v:TYR75 5.0 45.0 1.0

Reference:

M.Suga, F.Akita, K.Yamashita, Y.Nakajima, G.Ueno, H.Li, T.Yamane, K.Hirata, Y.Umena, S.Yonekura, L.J.Yu, H.Murakami, T.Nomura, T.Kimura, M.Kubo, S.Baba, T.Kumasaka, K.Tono, M.Yabashi, H.Isobe, K.Yamaguchi, M.Yamamoto, H.Ago, J.R.Shen. An Oxyl/Oxo Mechanism For Oxygen-Oxygen Coupling in Psii Revealed By An X-Ray Free-Electron Laser. Science V. 366 334 2019.
ISSN: ESSN 1095-9203
PubMed: 31624207
DOI: 10.1126/SCIENCE.AAX6998
Page generated: Sun Dec 13 16:35:16 2020

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