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Iron in PDB 3a17: Crystal Structure of Aldoxime Dehydratase (Oxdre) in Complex with Butyraldoxime (Co-Crystal)

Enzymatic activity of Crystal Structure of Aldoxime Dehydratase (Oxdre) in Complex with Butyraldoxime (Co-Crystal)

All present enzymatic activity of Crystal Structure of Aldoxime Dehydratase (Oxdre) in Complex with Butyraldoxime (Co-Crystal):
4.99.1.5;

Protein crystallography data

The structure of Crystal Structure of Aldoxime Dehydratase (Oxdre) in Complex with Butyraldoxime (Co-Crystal), PDB code: 3a17 was solved by H.Sawai, H.Sugimoto, Y.Kato, Y.Asano, Y.Shiro, S.Aono, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 19.90 / 2.50
Space group P 1
Cell size a, b, c (Å), α, β, γ (°) 80.052, 103.931, 114.189, 76.50, 89.46, 87.55
R / Rfree (%) 21.1 / 24.3

Iron Binding Sites:

The binding sites of Iron atom in the Crystal Structure of Aldoxime Dehydratase (Oxdre) in Complex with Butyraldoxime (Co-Crystal) (pdb code 3a17). 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 Aldoxime Dehydratase (Oxdre) in Complex with Butyraldoxime (Co-Crystal), PDB code: 3a17:
Jump to Iron binding site number: 1; 2; 3; 4; 5; 6; 7; 8;

Iron binding site 1 out of 8 in 3a17

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Iron binding site 1 out of 8 in the Crystal Structure of Aldoxime Dehydratase (Oxdre) in Complex with Butyraldoxime (Co-Crystal)


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 Aldoxime Dehydratase (Oxdre) in Complex with Butyraldoxime (Co-Crystal) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Fe354

b:17.4
occ:1.00
FE A:HEM354 0.0 17.4 1.0
NC A:HEM354 2.0 15.7 1.0
NB A:HEM354 2.0 15.8 1.0
N1 A:BXO355 2.0 18.9 1.0
NA A:HEM354 2.0 16.3 1.0
ND A:HEM354 2.0 14.9 1.0
NE2 A:HIS299 2.2 18.5 1.0
O1 A:BXO355 2.9 18.4 1.0
C1 A:BXO355 2.9 20.3 1.0
C4B A:HEM354 3.0 16.0 1.0
C1C A:HEM354 3.0 15.6 1.0
C1A A:HEM354 3.0 16.6 1.0
C4C A:HEM354 3.0 15.1 1.0
CD2 A:HIS299 3.0 19.3 1.0
C4D A:HEM354 3.0 15.1 1.0
C1D A:HEM354 3.1 14.3 1.0
C1B A:HEM354 3.1 16.8 1.0
C4A A:HEM354 3.1 16.4 1.0
CE1 A:HIS299 3.2 20.6 1.0
CHC A:HEM354 3.4 15.9 1.0
CHA A:HEM354 3.4 15.7 1.0
CHD A:HEM354 3.4 14.7 1.0
CHB A:HEM354 3.5 16.4 1.0
CG A:HIS299 4.2 19.7 1.0
C3C A:HEM354 4.2 15.3 1.0
C3B A:HEM354 4.2 16.8 1.0
C2C A:HEM354 4.2 15.2 1.0
C2A A:HEM354 4.3 16.9 1.0
C2B A:HEM354 4.3 16.8 1.0
C3A A:HEM354 4.3 16.9 1.0
C3D A:HEM354 4.3 14.2 1.0
C2D A:HEM354 4.3 14.0 1.0
ND1 A:HIS299 4.3 19.2 1.0
C2 A:BXO355 4.4 20.7 1.0
OG A:SER219 4.8 18.2 1.0

Iron binding site 2 out of 8 in 3a17

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Iron binding site 2 out of 8 in the Crystal Structure of Aldoxime Dehydratase (Oxdre) in Complex with Butyraldoxime (Co-Crystal)


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 Aldoxime Dehydratase (Oxdre) in Complex with Butyraldoxime (Co-Crystal) within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Fe354

b:16.8
occ:1.00
FE B:HEM354 0.0 16.8 1.0
NE2 B:HIS299 2.0 16.3 1.0
N1 B:BXO355 2.0 25.3 1.0
NA B:HEM354 2.0 13.6 1.0
NB B:HEM354 2.0 14.1 1.0
ND B:HEM354 2.1 13.1 1.0
NC B:HEM354 2.1 14.4 1.0
C1 B:BXO355 2.8 26.7 1.0
CE1 B:HIS299 2.9 14.7 1.0
CD2 B:HIS299 3.0 14.9 1.0
O1 B:BXO355 3.0 27.5 1.0
C1A B:HEM354 3.0 13.6 1.0
C1D B:HEM354 3.0 13.3 1.0
C4A B:HEM354 3.0 12.9 1.0
C4D B:HEM354 3.1 13.8 1.0
C4C B:HEM354 3.1 14.3 1.0
C4B B:HEM354 3.1 14.9 1.0
C1B B:HEM354 3.1 14.4 1.0
C1C B:HEM354 3.1 13.3 1.0
CHA B:HEM354 3.4 13.7 1.0
CHD B:HEM354 3.4 13.9 1.0
CHC B:HEM354 3.4 14.1 1.0
CHB B:HEM354 3.4 13.5 1.0
ND1 B:HIS299 4.1 12.4 1.0
CG B:HIS299 4.1 14.4 1.0
C2A B:HEM354 4.2 13.2 1.0
C3A B:HEM354 4.2 13.1 1.0
C2D B:HEM354 4.3 13.2 1.0
C3B B:HEM354 4.3 14.5 1.0
C2 B:BXO355 4.3 25.9 1.0
C3C B:HEM354 4.3 13.9 1.0
C2B B:HEM354 4.3 14.6 1.0
C2C B:HEM354 4.3 14.3 1.0
C3D B:HEM354 4.3 13.5 1.0
OG B:SER219 4.7 18.5 1.0

Iron binding site 3 out of 8 in 3a17

Go back to Iron Binding Sites List in 3a17
Iron binding site 3 out of 8 in the Crystal Structure of Aldoxime Dehydratase (Oxdre) in Complex with Butyraldoxime (Co-Crystal)


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 Aldoxime Dehydratase (Oxdre) in Complex with Butyraldoxime (Co-Crystal) within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Fe354

b:17.4
occ:1.00
FE C:HEM354 0.0 17.4 1.0
NE2 C:HIS299 1.9 18.8 1.0
N1 C:BXO355 2.0 18.9 1.0
NC C:HEM354 2.0 15.7 1.0
NB C:HEM354 2.0 15.8 1.0
ND C:HEM354 2.0 14.9 1.0
NA C:HEM354 2.0 16.3 1.0
O1 C:BXO355 2.9 18.4 1.0
CE1 C:HIS299 2.9 20.1 1.0
C1 C:BXO355 2.9 20.2 1.0
CD2 C:HIS299 3.0 19.0 1.0
C4C C:HEM354 3.0 15.1 1.0
C1C C:HEM354 3.0 15.6 1.0
C4B C:HEM354 3.0 16.0 1.0
C1D C:HEM354 3.0 14.3 1.0
C1A C:HEM354 3.0 16.5 1.0
C4D C:HEM354 3.1 15.0 1.0
C1B C:HEM354 3.1 16.8 1.0
C4A C:HEM354 3.1 16.4 1.0
CHD C:HEM354 3.4 14.7 1.0
CHC C:HEM354 3.4 15.9 1.0
CHA C:HEM354 3.4 15.7 1.0
CHB C:HEM354 3.5 16.4 1.0
ND1 C:HIS299 4.0 19.8 1.0
CG C:HIS299 4.1 19.8 1.0
C3C C:HEM354 4.2 15.3 1.0
C2C C:HEM354 4.2 15.2 1.0
C3B C:HEM354 4.3 16.7 1.0
C2A C:HEM354 4.3 16.9 1.0
C2D C:HEM354 4.3 14.0 1.0
C2B C:HEM354 4.3 16.8 1.0
C3D C:HEM354 4.3 14.2 1.0
C3A C:HEM354 4.3 16.9 1.0
C2 C:BXO355 4.4 20.7 1.0
OG C:SER219 4.8 17.9 1.0

Iron binding site 4 out of 8 in 3a17

Go back to Iron Binding Sites List in 3a17
Iron binding site 4 out of 8 in the Crystal Structure of Aldoxime Dehydratase (Oxdre) in Complex with Butyraldoxime (Co-Crystal)


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 Aldoxime Dehydratase (Oxdre) in Complex with Butyraldoxime (Co-Crystal) within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Fe354

b:17.0
occ:1.00
FE D:HEM354 0.0 17.0 1.0
N1 D:BXO355 2.0 25.3 1.0
NE2 D:HIS299 2.0 16.7 1.0
NC D:HEM354 2.0 14.3 1.0
ND D:HEM354 2.0 13.0 1.0
NB D:HEM354 2.1 14.1 1.0
NA D:HEM354 2.1 13.6 1.0
C1 D:BXO355 2.8 26.7 1.0
CD2 D:HIS299 2.9 15.2 1.0
O1 D:BXO355 2.9 27.5 1.0
CE1 D:HIS299 3.0 14.9 1.0
C4C D:HEM354 3.0 14.3 1.0
C1D D:HEM354 3.0 13.3 1.0
C1A D:HEM354 3.0 13.6 1.0
C1C D:HEM354 3.1 13.4 1.0
C4B D:HEM354 3.1 14.9 1.0
C4D D:HEM354 3.1 13.8 1.0
C4A D:HEM354 3.1 12.9 1.0
C1B D:HEM354 3.1 14.4 1.0
CHD D:HEM354 3.3 14.0 1.0
CHA D:HEM354 3.4 13.7 1.0
CHC D:HEM354 3.4 14.1 1.0
CHB D:HEM354 3.5 13.5 1.0
ND1 D:HIS299 4.1 12.2 1.0
CG D:HIS299 4.1 14.3 1.0
C3C D:HEM354 4.2 13.8 1.0
C2C D:HEM354 4.3 14.2 1.0
C2D D:HEM354 4.3 13.2 1.0
C2A D:HEM354 4.3 13.2 1.0
C3B D:HEM354 4.3 14.5 1.0
C3A D:HEM354 4.3 13.2 1.0
C2 D:BXO355 4.3 25.9 1.0
C3D D:HEM354 4.3 13.4 1.0
C2B D:HEM354 4.3 14.7 1.0
OG D:SER219 4.7 18.2 1.0

Iron binding site 5 out of 8 in 3a17

Go back to Iron Binding Sites List in 3a17
Iron binding site 5 out of 8 in the Crystal Structure of Aldoxime Dehydratase (Oxdre) in Complex with Butyraldoxime (Co-Crystal)


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 Aldoxime Dehydratase (Oxdre) in Complex with Butyraldoxime (Co-Crystal) within 5.0Å range:
probe atom residue distance (Å) B Occ
E:Fe354

b:17.4
occ:1.00
FE E:HEM354 0.0 17.4 1.0
NE2 E:HIS299 1.9 18.7 1.0
N1 E:BXO355 2.0 18.9 1.0
NC E:HEM354 2.0 15.7 1.0
ND E:HEM354 2.0 14.9 1.0
NA E:HEM354 2.0 16.3 1.0
NB E:HEM354 2.0 15.9 1.0
O1 E:BXO355 2.9 18.4 1.0
C1 E:BXO355 2.9 20.2 1.0
CE1 E:HIS299 2.9 20.5 1.0
CD2 E:HIS299 2.9 19.2 1.0
C1A E:HEM354 3.0 16.5 1.0
C1D E:HEM354 3.0 14.3 1.0
C4C E:HEM354 3.0 15.1 1.0
C4D E:HEM354 3.0 15.0 1.0
C1C E:HEM354 3.0 15.6 1.0
C4B E:HEM354 3.0 15.9 1.0
C4A E:HEM354 3.1 16.4 1.0
C1B E:HEM354 3.1 16.8 1.0
CHA E:HEM354 3.4 15.7 1.0
CHD E:HEM354 3.4 14.8 1.0
CHC E:HEM354 3.4 15.9 1.0
CHB E:HEM354 3.5 16.4 1.0
ND1 E:HIS299 4.0 19.6 1.0
CG E:HIS299 4.1 19.8 1.0
C3C E:HEM354 4.2 15.3 1.0
C2A E:HEM354 4.2 16.9 1.0
C2C E:HEM354 4.3 15.2 1.0
C3D E:HEM354 4.3 14.2 1.0
C2D E:HEM354 4.3 14.0 1.0
C3B E:HEM354 4.3 16.7 1.0
C3A E:HEM354 4.3 16.9 1.0
C2B E:HEM354 4.3 16.7 1.0
C2 E:BXO355 4.4 20.7 1.0
OG E:SER219 4.8 18.2 1.0

Iron binding site 6 out of 8 in 3a17

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Iron binding site 6 out of 8 in the Crystal Structure of Aldoxime Dehydratase (Oxdre) in Complex with Butyraldoxime (Co-Crystal)


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 Aldoxime Dehydratase (Oxdre) in Complex with Butyraldoxime (Co-Crystal) within 5.0Å range:
probe atom residue distance (Å) B Occ
F:Fe354

b:17.0
occ:1.00
FE F:HEM354 0.0 17.0 1.0
N1 F:BXO355 2.0 25.3 1.0
NE2 F:HIS299 2.0 16.5 1.0
NA F:HEM354 2.0 13.6 1.0
NC F:HEM354 2.0 14.4 1.0
ND F:HEM354 2.0 13.1 1.0
NB F:HEM354 2.1 14.2 1.0
C1 F:BXO355 2.8 26.7 1.0
CE1 F:HIS299 2.9 15.1 1.0
O1 F:BXO355 3.0 27.6 1.0
CD2 F:HIS299 3.0 15.1 1.0
C1A F:HEM354 3.0 13.6 1.0
C1D F:HEM354 3.0 13.2 1.0
C4C F:HEM354 3.0 14.2 1.0
C4D F:HEM354 3.1 13.8 1.0
C4A F:HEM354 3.1 12.9 1.0
C4B F:HEM354 3.1 14.9 1.0
C1C F:HEM354 3.1 13.4 1.0
C1B F:HEM354 3.1 14.3 1.0
CHD F:HEM354 3.4 13.9 1.0
CHA F:HEM354 3.4 13.7 1.0
CHC F:HEM354 3.4 14.1 1.0
CHB F:HEM354 3.5 13.6 1.0
ND1 F:HIS299 4.1 12.5 1.0
CG F:HIS299 4.1 14.3 1.0
C2A F:HEM354 4.2 13.2 1.0
C3A F:HEM354 4.3 13.2 1.0
C2D F:HEM354 4.3 13.2 1.0
C3C F:HEM354 4.3 13.9 1.0
C2 F:BXO355 4.3 25.9 1.0
C2C F:HEM354 4.3 14.3 1.0
C3B F:HEM354 4.3 14.5 1.0
C3D F:HEM354 4.3 13.5 1.0
C2B F:HEM354 4.3 14.7 1.0
OG F:SER219 4.6 18.9 1.0

Iron binding site 7 out of 8 in 3a17

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Iron binding site 7 out of 8 in the Crystal Structure of Aldoxime Dehydratase (Oxdre) in Complex with Butyraldoxime (Co-Crystal)


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 Aldoxime Dehydratase (Oxdre) in Complex with Butyraldoxime (Co-Crystal) within 5.0Å range:
probe atom residue distance (Å) B Occ
G:Fe354

b:17.5
occ:1.00
FE G:HEM354 0.0 17.5 1.0
NE2 G:HIS299 2.0 18.5 1.0
N1 G:BXO355 2.0 18.9 1.0
NC G:HEM354 2.0 15.6 1.0
ND G:HEM354 2.0 14.9 1.0
NA G:HEM354 2.0 16.3 1.0
NB G:HEM354 2.0 15.9 1.0
O1 G:BXO355 2.9 18.4 1.0
C1 G:BXO355 2.9 20.3 1.0
CE1 G:HIS299 2.9 20.2 1.0
CD2 G:HIS299 3.0 19.2 1.0
C1A G:HEM354 3.0 16.5 1.0
C4D G:HEM354 3.0 15.0 1.0
C4C G:HEM354 3.0 15.1 1.0
C1D G:HEM354 3.0 14.4 1.0
C1C G:HEM354 3.0 15.6 1.0
C4B G:HEM354 3.0 15.9 1.0
C4A G:HEM354 3.1 16.4 1.0
C1B G:HEM354 3.1 16.8 1.0
CHA G:HEM354 3.4 15.7 1.0
CHD G:HEM354 3.4 14.7 1.0
CHC G:HEM354 3.4 15.9 1.0
CHB G:HEM354 3.5 16.4 1.0
ND1 G:HIS299 4.1 19.2 1.0
CG G:HIS299 4.1 19.9 1.0
C3C G:HEM354 4.2 15.2 1.0
C2A G:HEM354 4.2 16.9 1.0
C2C G:HEM354 4.3 15.3 1.0
C3D G:HEM354 4.3 14.2 1.0
C2D G:HEM354 4.3 14.0 1.0
C3B G:HEM354 4.3 16.7 1.0
C3A G:HEM354 4.3 16.9 1.0
C2B G:HEM354 4.3 16.8 1.0
C2 G:BXO355 4.3 20.8 1.0
OG G:SER219 4.8 17.7 1.0

Iron binding site 8 out of 8 in 3a17

Go back to Iron Binding Sites List in 3a17
Iron binding site 8 out of 8 in the Crystal Structure of Aldoxime Dehydratase (Oxdre) in Complex with Butyraldoxime (Co-Crystal)


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 Aldoxime Dehydratase (Oxdre) in Complex with Butyraldoxime (Co-Crystal) within 5.0Å range:
probe atom residue distance (Å) B Occ
H:Fe354

b:17.0
occ:1.00
FE H:HEM354 0.0 17.0 1.0
N1 H:BXO355 2.0 25.3 1.0
NE2 H:HIS299 2.0 16.4 1.0
NA H:HEM354 2.0 13.6 1.0
ND H:HEM354 2.0 13.1 1.0
NC H:HEM354 2.1 14.4 1.0
NB H:HEM354 2.1 14.1 1.0
C1 H:BXO355 2.8 26.7 1.0
CE1 H:HIS299 2.9 14.6 1.0
O1 H:BXO355 3.0 27.5 1.0
CD2 H:HIS299 3.0 15.1 1.0
C1A H:HEM354 3.0 13.6 1.0
C1D H:HEM354 3.0 13.3 1.0
C4D H:HEM354 3.0 13.8 1.0
C4C H:HEM354 3.1 14.3 1.0
C4A H:HEM354 3.1 12.9 1.0
C4B H:HEM354 3.1 14.9 1.0
C1C H:HEM354 3.1 13.4 1.0
C1B H:HEM354 3.1 14.4 1.0
CHA H:HEM354 3.3 13.7 1.0
CHD H:HEM354 3.4 13.9 1.0
CHC H:HEM354 3.5 14.1 1.0
CHB H:HEM354 3.5 13.5 1.0
ND1 H:HIS299 4.1 12.3 1.0
CG H:HIS299 4.1 14.2 1.0
C2A H:HEM354 4.2 13.2 1.0
C3A H:HEM354 4.2 13.1 1.0
C2D H:HEM354 4.3 13.1 1.0
C3D H:HEM354 4.3 13.4 1.0
C2 H:BXO355 4.3 25.9 1.0
C3C H:HEM354 4.3 13.9 1.0
C2C H:HEM354 4.3 14.2 1.0
C3B H:HEM354 4.3 14.5 1.0
C2B H:HEM354 4.3 14.7 1.0
OG H:SER219 4.7 18.4 1.0

Reference:

H.Sawai, H.Sugimoto, Y.Kato, Y.Asano, Y.Shiro, S.Aono. X-Ray Crystal Structure of Michaelis Complex of Aldoxime Dehydratase J.Biol.Chem. V. 284 32089 2009.
ISSN: ISSN 0021-9258
PubMed: 19740758
DOI: 10.1074/JBC.M109.018762
Page generated: Sun Aug 4 06:38:45 2024

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