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Iron in PDB 3q1g: Crystal Structure of Boxb Crystallized with Peg

Enzymatic activity of Crystal Structure of Boxb Crystallized with Peg

All present enzymatic activity of Crystal Structure of Boxb Crystallized with Peg:
1.14.12.21;

Protein crystallography data

The structure of Crystal Structure of Boxb Crystallized with Peg, PDB code: 3q1g was solved by T.Weinert, L.Rather, G.Fuchs, U.Ermler, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 43.70 / 2.50
Space group C 1 2 1
Cell size a, b, c (Å), α, β, γ (°) 209.660, 76.770, 147.830, 90.00, 109.43, 90.00
R / Rfree (%) 20.6 / 23.5

Other elements in 3q1g:

The structure of Crystal Structure of Boxb Crystallized with Peg also contains other interesting chemical elements:

Chlorine (Cl) 4 atoms

Iron Binding Sites:

The binding sites of Iron atom in the Crystal Structure of Boxb Crystallized with Peg (pdb code 3q1g). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total 8 binding sites of Iron where determined in the Crystal Structure of Boxb Crystallized with Peg, PDB code: 3q1g:
Jump to Iron binding site number: 1; 2; 3; 4; 5; 6; 7; 8;

Iron binding site 1 out of 8 in 3q1g

Go back to Iron Binding Sites List in 3q1g
Iron binding site 1 out of 8 in the Crystal Structure of Boxb Crystallized with Peg


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of Crystal Structure of Boxb Crystallized with Peg within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Fe1001

b:38.0
occ:1.00
OE1 A:GLU150 2.0 44.7 1.0
O A:OH1003 2.0 41.5 1.0
OE1 A:GLU120 2.2 46.3 1.0
ND1 A:HIS153 2.4 44.4 1.0
O A:HOH562 2.8 44.8 1.0
CD A:GLU120 3.0 39.8 1.0
CD A:GLU150 3.0 40.5 1.0
OE2 A:GLU120 3.1 40.8 1.0
CE1 A:HIS153 3.2 43.6 1.0
OE2 A:GLU150 3.4 46.8 1.0
FE A:FE1002 3.5 39.3 1.0
CG A:HIS153 3.5 39.1 1.0
OE2 A:GLU240 3.5 54.0 1.0
CB A:HIS153 4.0 36.3 1.0
OE1 A:GLU240 4.1 51.1 1.0
CD A:GLU240 4.2 48.5 1.0
NE2 A:HIS153 4.4 42.0 1.0
CG A:GLU150 4.4 37.5 1.0
CG A:GLU120 4.4 38.8 1.0
CD2 A:HIS153 4.6 39.6 1.0
CE1 A:HIS243 4.6 41.8 1.0
CA A:GLU150 4.7 36.2 1.0
ND1 A:HIS243 4.7 43.6 1.0
CB A:GLU150 4.7 35.5 1.0
CB A:GLU120 4.9 36.8 1.0
CE A:MET236 4.9 35.6 1.0

Iron binding site 2 out of 8 in 3q1g

Go back to Iron Binding Sites List in 3q1g
Iron binding site 2 out of 8 in the Crystal Structure of Boxb Crystallized with Peg


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 2 of Crystal Structure of Boxb Crystallized with Peg within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Fe1002

b:39.3
occ:1.00
OE1 A:GLU240 1.9 51.1 1.0
OD2 A:ASP211 1.9 48.2 1.0
OE2 A:GLU150 2.0 46.8 1.0
O A:OH1003 2.0 41.5 1.0
ND1 A:HIS243 2.2 43.6 1.0
O A:HOH562 2.5 44.8 1.0
CD A:GLU240 2.9 48.5 1.0
CD A:GLU150 3.0 40.5 1.0
CG A:ASP211 3.0 42.4 1.0
CE1 A:HIS243 3.0 41.8 1.0
OE2 A:GLU240 3.3 54.0 1.0
CG A:HIS243 3.3 40.6 1.0
OE1 A:GLU150 3.4 44.7 1.0
FE A:FE1001 3.5 38.0 1.0
CB A:HIS243 3.7 39.4 1.0
CB A:ASP211 3.7 39.2 1.0
OD1 A:ASP211 3.9 44.1 1.0
O A:HOH547 4.1 47.3 1.0
NE2 A:HIS243 4.2 42.9 1.0
CG A:GLU150 4.2 37.5 1.0
CG A:GLU240 4.3 44.7 1.0
CD2 A:HIS243 4.4 42.0 1.0
CA A:ASP211 4.5 37.9 1.0
CE1 A:HIS153 4.9 43.6 1.0
CA A:GLU240 4.9 42.0 1.0
ND1 A:HIS153 5.0 44.4 1.0

Iron binding site 3 out of 8 in 3q1g

Go back to Iron Binding Sites List in 3q1g
Iron binding site 3 out of 8 in the Crystal Structure of Boxb Crystallized with Peg


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 3 of Crystal Structure of Boxb Crystallized with Peg within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Fe1001

b:37.6
occ:1.00
OE1 B:GLU150 1.9 44.1 1.0
O B:OH1003 2.1 34.6 1.0
OE1 B:GLU120 2.2 46.9 1.0
ND1 B:HIS153 2.4 45.1 1.0
O B:HOH578 2.6 38.1 1.0
CD B:GLU150 3.0 39.9 1.0
CD B:GLU120 3.0 40.2 1.0
CE1 B:HIS153 3.2 44.9 1.0
OE2 B:GLU120 3.2 41.7 1.0
FE B:FE1002 3.4 34.7 1.0
OE2 B:GLU150 3.4 47.3 1.0
CG B:HIS153 3.5 39.7 1.0
OE2 B:GLU240 3.7 55.9 1.0
OE1 B:GLU240 3.8 51.8 1.0
CB B:HIS153 4.0 36.6 1.0
CD B:GLU240 4.2 49.9 1.0
NE2 B:HIS153 4.4 43.0 1.0
CG B:GLU150 4.4 36.9 1.0
CG B:GLU120 4.5 38.9 1.0
CD2 B:HIS153 4.6 40.0 1.0
CE1 B:HIS243 4.6 42.0 1.0
CA B:GLU150 4.7 35.0 1.0
ND1 B:HIS243 4.7 44.0 1.0
CB B:GLU150 4.8 34.4 1.0
CE B:MET236 4.8 37.4 1.0
CB B:GLU120 4.9 36.1 1.0

Iron binding site 4 out of 8 in 3q1g

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Iron binding site 4 out of 8 in the Crystal Structure of Boxb Crystallized with Peg


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 4 of Crystal Structure of Boxb Crystallized with Peg within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Fe1002

b:34.7
occ:1.00
OE1 B:GLU240 1.9 51.8 1.0
OD2 B:ASP211 2.0 47.5 1.0
OE2 B:GLU150 2.0 47.3 1.0
O B:OH1003 2.0 34.6 1.0
ND1 B:HIS243 2.2 44.0 1.0
CD B:GLU240 2.8 49.9 1.0
O B:HOH578 2.9 38.1 1.0
CD B:GLU150 3.0 39.9 1.0
CG B:ASP211 3.0 43.1 1.0
CE1 B:HIS243 3.1 42.0 1.0
OE2 B:GLU240 3.1 55.9 1.0
OE1 B:GLU150 3.3 44.1 1.0
CG B:HIS243 3.4 40.9 1.0
FE B:FE1001 3.4 37.6 1.0
CB B:ASP211 3.7 39.8 1.0
CB B:HIS243 3.8 39.8 1.0
OD1 B:ASP211 4.0 45.4 1.0
O B:HOH499 4.0 43.4 1.0
CG B:GLU240 4.2 45.9 1.0
NE2 B:HIS243 4.3 43.4 1.0
CG B:GLU150 4.3 36.9 1.0
CD2 B:HIS243 4.4 42.8 1.0
CA B:ASP211 4.4 39.0 1.0
CE1 B:HIS153 4.8 44.9 1.0
CA B:GLU240 4.9 43.6 1.0
ND1 B:HIS153 4.9 45.1 1.0
CB B:GLU240 5.0 43.9 1.0

Iron binding site 5 out of 8 in 3q1g

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Iron binding site 5 out of 8 in the Crystal Structure of Boxb Crystallized with Peg


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 5 of Crystal Structure of Boxb Crystallized with Peg within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Fe1001

b:37.1
occ:1.00
OE1 C:GLU150 2.0 45.4 1.0
O C:OH1003 2.0 36.4 1.0
OE1 C:GLU120 2.1 48.1 1.0
O C:HOH544 2.4 38.7 1.0
ND1 C:HIS153 2.4 44.5 1.0
CD C:GLU120 2.9 41.8 1.0
CD C:GLU150 3.0 41.4 1.0
OE2 C:GLU120 3.1 42.6 1.0
CE1 C:HIS153 3.2 43.4 1.0
FE C:FE1002 3.4 38.9 1.0
OE2 C:GLU150 3.4 48.5 1.0
CG C:HIS153 3.5 39.0 1.0
OE2 C:GLU240 3.7 56.2 1.0
CB C:HIS153 4.0 36.3 1.0
OE1 C:GLU240 4.0 51.7 1.0
O C:HOH516 4.2 47.5 1.0
CD C:GLU240 4.2 49.7 1.0
NE2 C:HIS153 4.4 41.3 1.0
CG C:GLU120 4.4 40.7 1.0
CG C:GLU150 4.4 38.2 1.0
CD2 C:HIS153 4.6 39.2 1.0
CE1 C:HIS243 4.7 41.8 1.0
CA C:GLU150 4.7 36.2 1.0
CB C:GLU150 4.8 36.3 1.0
CE C:MET236 4.8 36.4 1.0
ND1 C:HIS243 4.8 44.2 1.0
CB C:GLU120 4.9 38.6 1.0

Iron binding site 6 out of 8 in 3q1g

Go back to Iron Binding Sites List in 3q1g
Iron binding site 6 out of 8 in the Crystal Structure of Boxb Crystallized with Peg


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 6 of Crystal Structure of Boxb Crystallized with Peg within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Fe1002

b:38.9
occ:1.00
OE1 C:GLU240 1.9 51.7 1.0
OE2 C:GLU150 1.9 48.5 1.0
OD2 C:ASP211 2.0 49.4 1.0
O C:OH1003 2.0 36.4 1.0
ND1 C:HIS243 2.3 44.2 1.0
O C:HOH544 2.8 38.7 1.0
CD C:GLU240 2.8 49.7 1.0
CD C:GLU150 2.9 41.4 1.0
CG C:ASP211 3.0 44.9 1.0
OE2 C:GLU240 3.1 56.2 1.0
CE1 C:HIS243 3.1 41.8 1.0
OE1 C:GLU150 3.3 45.4 1.0
FE C:FE1001 3.4 37.1 1.0
CG C:HIS243 3.4 40.8 1.0
CB C:ASP211 3.7 41.9 1.0
O C:HOH511 3.8 39.5 1.0
CB C:HIS243 3.9 39.8 1.0
OD1 C:ASP211 4.0 47.4 1.0
CG C:GLU240 4.2 45.4 1.0
CG C:GLU150 4.2 38.2 1.0
NE2 C:HIS243 4.3 42.8 1.0
CA C:ASP211 4.4 41.0 1.0
CD2 C:HIS243 4.5 41.8 1.0
CE1 C:HIS153 4.8 43.4 1.0
ND1 C:HIS153 4.9 44.5 1.0
CA C:GLU240 4.9 41.6 1.0
O C:ASP211 5.0 41.2 1.0

Iron binding site 7 out of 8 in 3q1g

Go back to Iron Binding Sites List in 3q1g
Iron binding site 7 out of 8 in the Crystal Structure of Boxb Crystallized with Peg


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 7 of Crystal Structure of Boxb Crystallized with Peg within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Fe1001

b:44.1
occ:1.00
O D:OH1003 1.9 43.3 1.0
OE1 D:GLU150 2.0 63.0 1.0
OE1 D:GLU120 2.0 65.0 1.0
ND1 D:HIS153 2.4 63.5 1.0
CD D:GLU120 2.8 58.1 1.0
OE2 D:GLU120 3.0 59.2 1.0
CD D:GLU150 3.0 58.3 1.0
O D:HOH514 3.2 53.3 1.0
CE1 D:HIS153 3.2 62.5 1.0
FE D:FE1002 3.4 44.5 1.0
OE2 D:GLU150 3.4 65.1 1.0
CG D:HIS153 3.5 58.5 1.0
OE1 D:GLU240 3.7 69.2 1.0
CB D:HIS153 3.9 55.1 1.0
OE2 D:GLU240 4.1 72.0 1.0
CG D:GLU120 4.3 56.3 1.0
CD D:GLU240 4.3 66.3 1.0
NE2 D:HIS153 4.4 61.2 1.0
CG D:GLU150 4.4 55.5 1.0
CD2 D:HIS153 4.6 58.9 1.0
CE D:MET236 4.7 54.8 1.0
CA D:GLU150 4.7 54.4 1.0
CE1 D:HIS243 4.7 60.4 1.0
CB D:GLU150 4.8 53.5 1.0
CB D:GLU120 4.8 54.4 1.0
ND1 D:HIS243 4.9 62.0 1.0
CA D:GLU120 5.0 53.5 1.0

Iron binding site 8 out of 8 in 3q1g

Go back to Iron Binding Sites List in 3q1g
Iron binding site 8 out of 8 in the Crystal Structure of Boxb Crystallized with Peg


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 8 of Crystal Structure of Boxb Crystallized with Peg within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Fe1002

b:44.5
occ:1.00
O D:OH1003 1.9 43.3 1.0
OE2 D:GLU150 2.0 65.1 1.0
OD2 D:ASP211 2.1 65.4 1.0
OE1 D:GLU240 2.3 69.2 1.0
O D:HOH514 2.4 53.3 1.0
ND1 D:HIS243 2.4 62.0 1.0
OE2 D:GLU240 2.6 72.0 1.0
CD D:GLU240 2.8 66.3 1.0
CD D:GLU150 3.0 58.3 1.0
CG D:ASP211 3.0 59.3 1.0
CE1 D:HIS243 3.2 60.4 1.0
OE1 D:GLU150 3.3 63.0 1.0
FE D:FE1001 3.4 44.1 1.0
CG D:HIS243 3.5 58.9 1.0
CB D:ASP211 3.7 56.2 1.0
OD1 D:ASP211 3.9 61.2 1.0
CB D:HIS243 3.9 57.3 1.0
O D:HOH505 4.1 64.2 1.0
CG D:GLU240 4.2 62.4 1.0
CG D:GLU150 4.3 55.5 1.0
CA D:ASP211 4.4 54.7 1.0
NE2 D:HIS243 4.4 61.7 1.0
CD2 D:HIS243 4.6 60.8 1.0
CE1 D:HIS153 4.9 62.5 1.0
ND1 D:HIS153 4.9 63.5 1.0
CA D:GLU240 5.0 60.6 1.0
O D:ASP211 5.0 55.1 1.0

Reference:

L.J.Rather, T.Weinert, U.Demmer, E.Bill, W.Ismail, G.Fuchs, U.Ermler. Structure and Mechanism of the Diiron Benzoyl-Coenzyme A Epoxidase Boxb. J.Biol.Chem. V. 286 29241 2011.
ISSN: ISSN 0021-9258
PubMed: 21632537
DOI: 10.1074/JBC.M111.236893
Page generated: Sun Dec 13 15:18:35 2020

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