Atomistry » Iron » PDB 5j85-5js5 » 5jqu
Atomistry »
  Iron »
    PDB 5j85-5js5 »
      5jqu »

Iron in PDB 5jqu: Crystal Structure of Cytochrome P450 BM3 Heme Domain G265F/T269V/L272W/L322I/F405M/A406S (Wivs-Fm) Variant with Iron(III) Deuteroporphyrin IX Bound

Enzymatic activity of Crystal Structure of Cytochrome P450 BM3 Heme Domain G265F/T269V/L272W/L322I/F405M/A406S (Wivs-Fm) Variant with Iron(III) Deuteroporphyrin IX Bound

All present enzymatic activity of Crystal Structure of Cytochrome P450 BM3 Heme Domain G265F/T269V/L272W/L322I/F405M/A406S (Wivs-Fm) Variant with Iron(III) Deuteroporphyrin IX Bound:
1.14.14.1; 1.6.2.4;

Protein crystallography data

The structure of Crystal Structure of Cytochrome P450 BM3 Heme Domain G265F/T269V/L272W/L322I/F405M/A406S (Wivs-Fm) Variant with Iron(III) Deuteroporphyrin IX Bound, PDB code: 5jqu was solved by E.W.Reynolds, M.W.Mchenry, F.Cannac, J.G.Gober, C.D.Snow, E.M.Brustad, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 28.85 / 2.16
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 106.057, 166.299, 229.331, 90.00, 90.00, 90.00
R / Rfree (%) 25.8 / 33.4

Iron Binding Sites:

The binding sites of Iron atom in the Crystal Structure of Cytochrome P450 BM3 Heme Domain G265F/T269V/L272W/L322I/F405M/A406S (Wivs-Fm) Variant with Iron(III) Deuteroporphyrin IX Bound (pdb code 5jqu). 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 Cytochrome P450 BM3 Heme Domain G265F/T269V/L272W/L322I/F405M/A406S (Wivs-Fm) Variant with Iron(III) Deuteroporphyrin IX Bound, PDB code: 5jqu:
Jump to Iron binding site number: 1; 2; 3; 4; 5; 6; 7; 8;

Iron binding site 1 out of 8 in 5jqu

Go back to Iron Binding Sites List in 5jqu
Iron binding site 1 out of 8 in the Crystal Structure of Cytochrome P450 BM3 Heme Domain G265F/T269V/L272W/L322I/F405M/A406S (Wivs-Fm) Variant with Iron(III) Deuteroporphyrin IX Bound


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 Cytochrome P450 BM3 Heme Domain G265F/T269V/L272W/L322I/F405M/A406S (Wivs-Fm) Variant with Iron(III) Deuteroporphyrin IX Bound within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Fe501

b:0.2
occ:1.00
 FE A:FDE501 0.0 0.2 1.0
SG A:CYS400 2.0 10.8 1.0
NC A:FDE501 2.0 13.1 1.0
NA A:FDE501 2.1 14.6 1.0
NB A:FDE501 2.1 13.3 1.0
ND A:FDE501 2.1 11.9 1.0
O A:HOH675 2.3 34.8 1.0
C4A A:FDE501 3.0 11.7 1.0
C4C A:FDE501 3.1 9.7 1.0
C1A A:FDE501 3.1 7.1 1.0
C1C A:FDE501 3.1 11.4 1.0
C1B A:FDE501 3.1 10.7 1.0
C1D A:FDE501 3.1 12.8 1.0
C4B A:FDE501 3.1 17.9 1.0
C4D A:FDE501 3.1 10.0 1.0
CHB A:FDE501 3.1 11.9 1.0
CHD A:FDE501 3.1 11.2 1.0
CB A:CYS400 3.2 8.1 1.0
CHA A:FDE501 3.4 6.1 1.0
CHC A:FDE501 3.5 10.2 1.0
CA A:CYS400 4.0 7.6 1.0
CE2 A:PHE87 4.1 5.9 1.0
C3C A:FDE501 4.2 8.5 1.0
C3D A:FDE501 4.3 11.9 1.0
C2C A:FDE501 4.3 12.5 1.0
C2D A:FDE501 4.3 16.1 1.0
C3B A:FDE501 4.3 13.7 1.0
C2B A:FDE501 4.3 9.6 1.0
C2A A:FDE501 4.3 5.0 1.0
C3A A:FDE501 4.4 5.2 1.0
C A:CYS400 4.7 9.8 1.0
N A:ILE401 4.8 10.9 1.0
CD2 A:PHE87 4.8 5.9 1.0
N A:GLY402 5.0 14.4 1.0

Iron binding site 2 out of 8 in 5jqu

Go back to Iron Binding Sites List in 5jqu
Iron binding site 2 out of 8 in the Crystal Structure of Cytochrome P450 BM3 Heme Domain G265F/T269V/L272W/L322I/F405M/A406S (Wivs-Fm) Variant with Iron(III) Deuteroporphyrin IX Bound


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 Cytochrome P450 BM3 Heme Domain G265F/T269V/L272W/L322I/F405M/A406S (Wivs-Fm) Variant with Iron(III) Deuteroporphyrin IX Bound within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Fe501

b:2.0
occ:1.00
 FE B:FDE501 0.0 2.0 1.0
NA B:FDE501 2.0 9.8 1.0
NC B:FDE501 2.1 5.9 1.0
NB B:FDE501 2.1 12.2 1.0
ND B:FDE501 2.1 11.6 1.0
SG B:CYS400 2.4 2.0 1.0
C4A B:FDE501 3.0 5.1 1.0
C1B B:FDE501 3.0 2.7 1.0
CHB B:FDE501 3.0 9.1 1.0
C1A B:FDE501 3.0 2.3 1.0
C4C B:FDE501 3.1 2.2 1.0
C4B B:FDE501 3.1 3.7 1.0
C1D B:FDE501 3.1 3.7 1.0
C4D B:FDE501 3.1 4.9 1.0
C1C B:FDE501 3.1 2.0 1.0
CHD B:FDE501 3.1 3.9 1.0
CB B:CYS400 3.2 3.1 1.0
CHA B:FDE501 3.4 6.8 1.0
CHC B:FDE501 3.5 2.6 1.0
CA B:CYS400 4.0 2.4 1.0
C3C B:FDE501 4.3 2.4 1.0
CE2 B:PHE87 4.3 2.9 1.0
C2B B:FDE501 4.3 2.0 1.0
C3B B:FDE501 4.3 5.0 1.0
C2C B:FDE501 4.3 2.0 1.0
C2A B:FDE501 4.3 2.2 1.0
C3D B:FDE501 4.3 2.5 1.0
C3A B:FDE501 4.3 2.0 1.0
C2D B:FDE501 4.3 4.3 1.0
N B:GLY402 4.8 5.4 1.0
C B:CYS400 4.8 3.3 1.0
N B:ILE401 4.9 4.4 1.0
CD2 B:PHE87 5.0 2.1 1.0

Iron binding site 3 out of 8 in 5jqu

Go back to Iron Binding Sites List in 5jqu
Iron binding site 3 out of 8 in the Crystal Structure of Cytochrome P450 BM3 Heme Domain G265F/T269V/L272W/L322I/F405M/A406S (Wivs-Fm) Variant with Iron(III) Deuteroporphyrin IX Bound


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 Cytochrome P450 BM3 Heme Domain G265F/T269V/L272W/L322I/F405M/A406S (Wivs-Fm) Variant with Iron(III) Deuteroporphyrin IX Bound within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Fe501

b:2.0
occ:1.00
 FE C:FDE501 0.0 2.0 1.0
NC C:FDE501 2.0 6.8 1.0
ND C:FDE501 2.0 2.0 1.0
NA C:FDE501 2.1 4.8 1.0
NB C:FDE501 2.1 5.0 1.0
SG C:CYS400 2.3 20.1 1.0
O C:HOH685 2.9 22.6 1.0
C1D C:FDE501 3.0 2.3 1.0
C4C C:FDE501 3.0 4.4 1.0
CHD C:FDE501 3.0 8.1 1.0
C4D C:FDE501 3.1 2.0 1.0
C1C C:FDE501 3.1 3.0 1.0
C4A C:FDE501 3.1 4.0 1.0
C1A C:FDE501 3.1 2.3 1.0
CB C:CYS400 3.1 3.9 1.0
C4B C:FDE501 3.1 2.7 1.0
C1B C:FDE501 3.1 2.6 1.0
CHB C:FDE501 3.1 2.8 1.0
CHA C:FDE501 3.4 2.0 1.0
CHC C:FDE501 3.5 3.5 1.0
CA C:CYS400 3.9 2.0 1.0
C3C C:FDE501 4.2 2.5 1.0
C2D C:FDE501 4.2 2.0 1.0
C3D C:FDE501 4.3 2.0 1.0
C2C C:FDE501 4.3 2.6 1.0
C3B C:FDE501 4.3 3.0 1.0
C2B C:FDE501 4.4 3.3 1.0
C2A C:FDE501 4.4 2.0 1.0
C3A C:FDE501 4.4 2.0 1.0
CE1 C:PHE87 4.5 2.1 1.0
C C:CYS400 4.8 2.0 1.0

Iron binding site 4 out of 8 in 5jqu

Go back to Iron Binding Sites List in 5jqu
Iron binding site 4 out of 8 in the Crystal Structure of Cytochrome P450 BM3 Heme Domain G265F/T269V/L272W/L322I/F405M/A406S (Wivs-Fm) Variant with Iron(III) Deuteroporphyrin IX Bound


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 Cytochrome P450 BM3 Heme Domain G265F/T269V/L272W/L322I/F405M/A406S (Wivs-Fm) Variant with Iron(III) Deuteroporphyrin IX Bound within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Fe501

b:13.6
occ:1.00
 FE D:FDE501 0.0 13.6 1.0
NC D:FDE501 2.1 7.8 1.0
NA D:FDE501 2.1 10.9 1.0
NB D:FDE501 2.1 8.6 1.0
ND D:FDE501 2.1 8.4 1.0
SG D:CYS400 2.3 8.8 1.0
C4C D:FDE501 3.1 10.5 1.0
CB D:CYS400 3.1 13.3 1.0
C1A D:FDE501 3.1 12.7 1.0
C1C D:FDE501 3.1 6.9 1.0
C4A D:FDE501 3.1 10.0 1.0
C4B D:FDE501 3.1 7.8 1.0
C1D D:FDE501 3.1 8.1 1.0
C1B D:FDE501 3.1 9.0 1.0
C4D D:FDE501 3.1 8.6 1.0
CHB D:FDE501 3.1 10.6 1.0
CHD D:FDE501 3.1 8.6 1.0
CHA D:FDE501 3.4 10.8 1.0
CHC D:FDE501 3.4 6.8 1.0
CA D:CYS400 3.9 10.6 1.0
C3C D:FDE501 4.3 12.2 1.0
C2C D:FDE501 4.3 7.5 1.0
C3B D:FDE501 4.3 6.9 1.0
C2D D:FDE501 4.3 11.7 1.0
C3D D:FDE501 4.3 14.0 1.0
C2B D:FDE501 4.4 12.8 1.0
C2A D:FDE501 4.4 9.8 1.0
C3A D:FDE501 4.4 6.3 1.0
CE2 D:PHE87 4.7 11.2 1.0
C D:CYS400 4.8 12.2 1.0
N D:CYS400 5.0 17.8 1.0

Iron binding site 5 out of 8 in 5jqu

Go back to Iron Binding Sites List in 5jqu
Iron binding site 5 out of 8 in the Crystal Structure of Cytochrome P450 BM3 Heme Domain G265F/T269V/L272W/L322I/F405M/A406S (Wivs-Fm) Variant with Iron(III) Deuteroporphyrin IX Bound


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 Cytochrome P450 BM3 Heme Domain G265F/T269V/L272W/L322I/F405M/A406S (Wivs-Fm) Variant with Iron(III) Deuteroporphyrin IX Bound within 5.0Å range:
probe atom residue distance (Å) B Occ
E:Fe501

b:2.0
occ:1.00
 FE E:FDE501 0.0 2.0 1.0
NA E:FDE501 2.1 11.5 1.0
NC E:FDE501 2.1 3.9 1.0
NB E:FDE501 2.1 13.8 1.0
ND E:FDE501 2.1 3.8 1.0
SG E:CYS400 2.2 3.1 1.0
O E:HOH664 2.4 15.4 1.0
C1A E:FDE501 3.0 5.2 1.0
C4A E:FDE501 3.1 4.1 1.0
C4C E:FDE501 3.1 4.0 1.0
C1B E:FDE501 3.1 4.0 1.0
C4B E:FDE501 3.1 6.0 1.0
C1C E:FDE501 3.1 4.3 1.0
CHB E:FDE501 3.1 4.7 1.0
C1D E:FDE501 3.1 3.4 1.0
C4D E:FDE501 3.1 4.0 1.0
CB E:CYS400 3.1 4.3 1.0
CHD E:FDE501 3.1 5.3 1.0
CHA E:FDE501 3.4 3.9 1.0
CHC E:FDE501 3.4 5.3 1.0
CA E:CYS400 4.0 4.0 1.0
C3C E:FDE501 4.3 3.7 1.0
C3B E:FDE501 4.3 5.1 1.0
C2C E:FDE501 4.3 4.9 1.0
C2B E:FDE501 4.3 5.8 1.0
C3D E:FDE501 4.3 8.3 1.0
C2D E:FDE501 4.3 2.4 1.0
C2A E:FDE501 4.3 4.4 1.0
C3A E:FDE501 4.4 3.8 1.0
O E:HOH733 4.6 16.5 1.0
CE2 E:PHE87 4.8 9.6 1.0
C E:CYS400 4.9 5.0 1.0
CD1 E:PHE393 5.0 13.1 1.0

Iron binding site 6 out of 8 in 5jqu

Go back to Iron Binding Sites List in 5jqu
Iron binding site 6 out of 8 in the Crystal Structure of Cytochrome P450 BM3 Heme Domain G265F/T269V/L272W/L322I/F405M/A406S (Wivs-Fm) Variant with Iron(III) Deuteroporphyrin IX Bound


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 Cytochrome P450 BM3 Heme Domain G265F/T269V/L272W/L322I/F405M/A406S (Wivs-Fm) Variant with Iron(III) Deuteroporphyrin IX Bound within 5.0Å range:
probe atom residue distance (Å) B Occ
F:Fe501

b:8.9
occ:1.00
 FE F:FDE501 0.0 8.9 1.0
NC F:FDE501 2.0 7.6 1.0
ND F:FDE501 2.1 4.6 1.0
NA F:FDE501 2.1 5.0 1.0
NB F:FDE501 2.1 9.3 1.0
SG F:CYS400 2.3 11.7 1.0
CB F:CYS400 2.8 7.3 1.0
C4C F:FDE501 3.0 7.3 1.0
C4D F:FDE501 3.1 5.4 1.0
C1D F:FDE501 3.1 4.8 1.0
C1C F:FDE501 3.1 9.9 1.0
C1A F:FDE501 3.1 5.4 1.0
C4A F:FDE501 3.1 7.6 1.0
CHD F:FDE501 3.1 5.0 1.0
C4B F:FDE501 3.1 8.4 1.0
C1B F:FDE501 3.1 9.2 1.0
CHB F:FDE501 3.2 8.2 1.0
CHA F:FDE501 3.4 7.0 1.0
CHC F:FDE501 3.5 12.8 1.0
CA F:CYS400 3.7 6.7 1.0
C3C F:FDE501 4.2 8.6 1.0
C3D F:FDE501 4.3 9.2 1.0
C2C F:FDE501 4.3 7.6 1.0
C2D F:FDE501 4.3 7.6 1.0
C3B F:FDE501 4.4 12.8 1.0
C2B F:FDE501 4.4 13.6 1.0
C2A F:FDE501 4.4 6.1 1.0
CE2 F:PHE87 4.4 13.0 1.0
C3A F:FDE501 4.4 9.9 1.0
C F:CYS400 4.7 12.7 1.0
N F:CYS400 4.8 9.0 1.0

Iron binding site 7 out of 8 in 5jqu

Go back to Iron Binding Sites List in 5jqu
Iron binding site 7 out of 8 in the Crystal Structure of Cytochrome P450 BM3 Heme Domain G265F/T269V/L272W/L322I/F405M/A406S (Wivs-Fm) Variant with Iron(III) Deuteroporphyrin IX Bound


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 Cytochrome P450 BM3 Heme Domain G265F/T269V/L272W/L322I/F405M/A406S (Wivs-Fm) Variant with Iron(III) Deuteroporphyrin IX Bound within 5.0Å range:
probe atom residue distance (Å) B Occ
G:Fe501

b:10.1
occ:1.00
 FE G:FDE501 0.0 10.1 1.0
NA G:FDE501 2.0 3.9 1.0
NC G:FDE501 2.0 4.2 1.0
ND G:FDE501 2.1 5.0 1.0
NB G:FDE501 2.1 6.8 1.0
SG G:CYS400 2.4 10.4 1.0
C1A G:FDE501 3.0 7.5 1.0
C1C G:FDE501 3.1 5.1 1.0
C4C G:FDE501 3.1 5.2 1.0
C4A G:FDE501 3.1 4.0 1.0
C1D G:FDE501 3.1 9.7 1.0
C4B G:FDE501 3.1 4.2 1.0
C4D G:FDE501 3.1 5.1 1.0
C1B G:FDE501 3.1 6.9 1.0
CHD G:FDE501 3.1 6.0 1.0
CHB G:FDE501 3.2 4.0 1.0
CHA G:FDE501 3.4 7.3 1.0
CB G:CYS400 3.4 5.9 1.0
CHC G:FDE501 3.4 4.3 1.0
CA G:CYS400 4.1 7.9 1.0
C3C G:FDE501 4.3 7.2 1.0
C2C G:FDE501 4.3 4.6 1.0
C3D G:FDE501 4.3 6.1 1.0
C2D G:FDE501 4.3 5.9 1.0
C3B G:FDE501 4.3 7.6 1.0
C2A G:FDE501 4.3 9.8 1.0
C3A G:FDE501 4.4 6.8 1.0
C2B G:FDE501 4.4 11.4 1.0
CE2 G:PHE87 4.5 4.8 1.0
N G:GLY402 4.6 12.0 1.0
C G:CYS400 4.8 5.8 1.0
N G:ILE401 4.9 4.9 1.0
CA G:GLY402 4.9 6.9 1.0
CD2 G:PHE87 5.0 7.7 1.0

Iron binding site 8 out of 8 in 5jqu

Go back to Iron Binding Sites List in 5jqu
Iron binding site 8 out of 8 in the Crystal Structure of Cytochrome P450 BM3 Heme Domain G265F/T269V/L272W/L322I/F405M/A406S (Wivs-Fm) Variant with Iron(III) Deuteroporphyrin IX Bound


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 Cytochrome P450 BM3 Heme Domain G265F/T269V/L272W/L322I/F405M/A406S (Wivs-Fm) Variant with Iron(III) Deuteroporphyrin IX Bound within 5.0Å range:
probe atom residue distance (Å) B Occ
H:Fe501

b:2.0
occ:1.00
 FE H:FDE501 0.0 2.0 1.0
NC H:FDE501 2.0 2.0 1.0
NA H:FDE501 2.0 2.0 1.0
NB H:FDE501 2.1 6.2 1.0
ND H:FDE501 2.1 2.0 1.0
SG H:CYS400 2.4 10.1 1.0
C1A H:FDE501 3.0 2.0 1.0
C1C H:FDE501 3.0 2.0 1.0
C4A H:FDE501 3.0 2.8 1.0
C4C H:FDE501 3.0 2.0 1.0
CB H:CYS400 3.1 6.0 1.0
C4B H:FDE501 3.1 7.9 1.0
C1B H:FDE501 3.1 2.5 1.0
C4D H:FDE501 3.1 2.7 1.0
C1D H:FDE501 3.1 2.0 1.0
CHB H:FDE501 3.1 2.0 1.0
CHD H:FDE501 3.2 2.5 1.0
O H:HOH687 3.2 10.2 1.0
CHC H:FDE501 3.4 7.8 1.0
CHA H:FDE501 3.4 2.3 1.0
CA H:CYS400 3.8 7.2 1.0
C3C H:FDE501 4.2 2.5 1.0
C2C H:FDE501 4.3 5.6 1.0
C3B H:FDE501 4.3 2.4 1.0
C2A H:FDE501 4.3 6.4 1.0
C3D H:FDE501 4.3 2.0 1.0
C2B H:FDE501 4.3 2.3 1.0
C3A H:FDE501 4.3 2.0 1.0
C2D H:FDE501 4.4 2.0 1.0
CE2 H:PHE87 4.4 7.4 1.0
C H:CYS400 4.7 3.5 1.0
N H:ILE401 4.9 3.3 1.0
N H:CYS400 5.0 6.7 1.0

Reference:

E.W.Reynolds, M.W.Mchenry, F.Cannac, J.G.Gober, C.D.Snow, E.M.Brustad. An Evolved Orthogonal Enzyme/Cofactor Pair. J.Am.Chem.Soc. V. 138 12451 2016.
ISSN: ESSN 1520-5126
PubMed: 27575374
DOI: 10.1021/JACS.6B05847
Page generated: Tue Aug 6 02:36:00 2024

Last articles

Zn in 9JPJ
Zn in 9JP7
Zn in 9JPK
Zn in 9JPL
Zn in 9GN6
Zn in 9GN7
Zn in 9GKU
Zn in 9GKW
Zn in 9GKX
Zn in 9GL0
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy