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Iron in PDB 3gts: Crystal Structure of Dicamba Monooxygenase with Non-Heme Iron and Dicamba

Protein crystallography data

The structure of Crystal Structure of Dicamba Monooxygenase with Non-Heme Iron and Dicamba, PDB code: 3gts was solved by T.J.Rydel, E.J.Sturman, F.Moshiri, G.R.Brown, Y.Qi, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 20.00 / 2.20
Space group P 32
Cell size a, b, c (Å), α, β, γ (°) 80.800, 80.800, 159.600, 90.00, 90.00, 120.00
R / Rfree (%) n/a / n/a

Other elements in 3gts:

The structure of Crystal Structure of Dicamba Monooxygenase with Non-Heme Iron and Dicamba also contains other interesting chemical elements:

Chlorine (Cl) 4 atoms

Iron Binding Sites:

The binding sites of Iron atom in the Crystal Structure of Dicamba Monooxygenase with Non-Heme Iron and Dicamba (pdb code 3gts). 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 Dicamba Monooxygenase with Non-Heme Iron and Dicamba, PDB code: 3gts:
Jump to Iron binding site number: 1; 2; 3; 4; 5; 6; 7; 8;

Iron binding site 1 out of 8 in 3gts

Go back to Iron Binding Sites List in 3gts
Iron binding site 1 out of 8 in the Crystal Structure of Dicamba Monooxygenase with Non-Heme Iron and Dicamba


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 Dicamba Monooxygenase with Non-Heme Iron and Dicamba within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Fe501

b:37.2
occ:1.00
FE1 A:FES501 0.0 37.2 1.0
S1 A:FES501 2.2 41.8 1.0
SG A:CYS49 2.2 38.4 1.0
S2 A:FES501 2.3 40.8 1.0
SG A:CYS68 2.3 37.6 1.0
FE2 A:FES501 2.7 41.0 1.0
CB A:CYS49 3.1 35.5 1.0
CB A:CYS68 3.2 39.7 1.0
CB A:HIS51 4.1 37.9 1.0
CB A:TYR70 4.2 38.9 1.0
N A:HIS71 4.4 41.2 1.0
CB A:ALA54 4.4 32.0 1.0
ND1 A:HIS51 4.5 36.2 1.0
CA A:CYS49 4.5 36.6 1.0
N A:ARG52 4.6 37.8 1.0
ND1 A:HIS71 4.7 39.7 1.0
CA A:CYS68 4.7 38.7 1.0
CG A:HIS51 4.8 36.2 1.0
CD1 A:LEU73 4.8 36.2 1.0
N A:ALA54 4.9 32.4 1.0
N A:HIS51 4.9 37.2 1.0
CG A:LEU73 5.0 37.8 1.0
N A:TYR70 5.0 38.9 1.0
CB A:LEU73 5.0 37.8 1.0

Iron binding site 2 out of 8 in 3gts

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Iron binding site 2 out of 8 in the Crystal Structure of Dicamba Monooxygenase with Non-Heme Iron and Dicamba


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 Dicamba Monooxygenase with Non-Heme Iron and Dicamba within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Fe501

b:41.0
occ:1.00
FE2 A:FES501 0.0 41.0 1.0
ND1 A:HIS51 2.2 36.2 1.0
S1 A:FES501 2.2 41.8 1.0
S2 A:FES501 2.3 40.8 1.0
ND1 A:HIS71 2.3 39.7 1.0
FE1 A:FES501 2.7 37.2 1.0
CG A:HIS71 3.1 42.3 1.0
CG A:HIS51 3.2 36.2 1.0
CE1 A:HIS51 3.2 35.8 1.0
CB A:HIS71 3.3 41.9 1.0
CE1 A:HIS71 3.3 41.3 1.0
CB A:HIS51 3.4 37.9 1.0
N A:HIS71 3.7 41.2 1.0
CB A:TYR70 4.0 38.9 1.0
CA A:HIS71 4.1 41.1 1.0
N A:ARG52 4.2 37.8 1.0
CD2 A:HIS71 4.3 39.5 1.0
NE2 A:HIS51 4.3 34.0 1.0
CD2 A:HIS51 4.3 37.1 1.0
SG A:CYS49 4.4 38.4 1.0
NE2 A:HIS71 4.4 40.4 1.0
CD1 A:TYR70 4.4 37.1 1.0
CG A:TYR70 4.4 36.8 1.0
SG A:CYS68 4.4 37.6 1.0
CB A:ARG52 4.5 40.2 1.0
C A:TYR70 4.5 41.0 1.0
CA A:HIS51 4.7 37.4 1.0
C A:HIS51 4.8 37.5 1.0
C A:HIS71 4.9 41.8 1.0
CA A:TYR70 4.9 38.9 1.0
CA A:ARG52 4.9 38.1 1.0

Iron binding site 3 out of 8 in 3gts

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Iron binding site 3 out of 8 in the Crystal Structure of Dicamba Monooxygenase with Non-Heme Iron and Dicamba


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 Dicamba Monooxygenase with Non-Heme Iron and Dicamba within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Fe502

b:39.2
occ:1.00
NE2 A:HIS160 2.1 36.6 1.0
O A:HOH700 2.2 35.4 1.0
OD2 A:ASP294 2.3 43.7 1.0
NE2 A:HIS165 2.3 31.5 1.0
OD1 A:ASP294 2.3 42.5 1.0
CG A:ASP294 2.6 40.9 1.0
CD2 A:HIS160 3.0 36.4 1.0
CE1 A:HIS160 3.1 36.2 1.0
CD2 A:HIS165 3.2 32.5 1.0
CE1 A:HIS165 3.3 35.3 1.0
OD1 A:ASN154 3.4 42.1 1.0
CB A:ASP294 4.1 41.2 1.0
ND2 A:ASN154 4.1 36.5 1.0
CG A:HIS160 4.2 36.9 1.0
ND1 A:HIS160 4.2 34.9 1.0
CD1 A:LEU290 4.2 47.6 1.0
CG A:ASN154 4.2 38.7 1.0
CG A:HIS165 4.4 33.2 1.0
ND1 A:HIS165 4.4 34.5 1.0
C8 A:D3M601 4.8 41.1 1.0
O A:ALA289 4.9 46.7 1.0
CA A:ASP294 5.0 39.4 1.0

Iron binding site 4 out of 8 in 3gts

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Iron binding site 4 out of 8 in the Crystal Structure of Dicamba Monooxygenase with Non-Heme Iron and Dicamba


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 Dicamba Monooxygenase with Non-Heme Iron and Dicamba within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Fe501

b:29.1
occ:1.00
FE1 B:FES501 0.0 29.1 1.0
S1 B:FES501 2.2 30.7 1.0
S2 B:FES501 2.3 31.1 1.0
SG B:CYS49 2.4 31.2 1.0
SG B:CYS68 2.4 31.0 1.0
FE2 B:FES501 2.7 30.8 1.0
CB B:CYS49 3.1 30.1 1.0
CB B:CYS68 3.2 28.1 1.0
CB B:HIS51 4.0 31.1 1.0
CB B:TYR70 4.2 32.8 1.0
N B:HIS71 4.4 34.6 1.0
CB B:ALA54 4.4 30.4 1.0
ND1 B:HIS51 4.4 30.5 1.0
CA B:CYS49 4.6 31.4 1.0
ND1 B:HIS71 4.6 30.1 1.0
N B:ARG52 4.6 34.3 1.0
CA B:CYS68 4.7 29.8 1.0
CG B:HIS51 4.7 32.9 1.0
CD1 B:LEU73 4.9 27.4 1.0
N B:ALA54 4.9 30.7 1.0
N B:TYR70 5.0 32.4 1.0
CG B:LEU73 5.0 27.8 1.0
N B:HIS51 5.0 31.4 1.0

Iron binding site 5 out of 8 in 3gts

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Iron binding site 5 out of 8 in the Crystal Structure of Dicamba Monooxygenase with Non-Heme Iron and Dicamba


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 Dicamba Monooxygenase with Non-Heme Iron and Dicamba within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Fe501

b:30.8
occ:1.00
FE2 B:FES501 0.0 30.8 1.0
S1 B:FES501 2.2 30.7 1.0
ND1 B:HIS51 2.2 30.5 1.0
ND1 B:HIS71 2.2 30.1 1.0
S2 B:FES501 2.2 31.1 1.0
FE1 B:FES501 2.7 29.1 1.0
CG B:HIS71 3.1 33.3 1.0
CG B:HIS51 3.2 32.9 1.0
CE1 B:HIS51 3.2 30.6 1.0
CB B:HIS71 3.2 33.3 1.0
CE1 B:HIS71 3.3 32.4 1.0
CB B:HIS51 3.5 31.1 1.0
N B:HIS71 3.7 34.6 1.0
CB B:TYR70 4.0 32.8 1.0
CA B:HIS71 4.1 34.3 1.0
N B:ARG52 4.2 34.3 1.0
CD2 B:HIS71 4.3 34.2 1.0
NE2 B:HIS51 4.3 31.0 1.0
CD2 B:HIS51 4.3 32.1 1.0
NE2 B:HIS71 4.4 33.0 1.0
CD1 B:TYR70 4.4 32.8 1.0
CG B:TYR70 4.4 34.9 1.0
CB B:ARG52 4.5 34.2 1.0
SG B:CYS68 4.5 31.0 1.0
SG B:CYS49 4.5 31.2 1.0
C B:TYR70 4.5 35.3 1.0
CA B:HIS51 4.7 33.8 1.0
C B:HIS51 4.9 33.9 1.0
C B:HIS71 4.9 36.1 1.0
CA B:TYR70 4.9 34.4 1.0
CA B:ARG52 4.9 33.9 1.0

Iron binding site 6 out of 8 in 3gts

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Iron binding site 6 out of 8 in the Crystal Structure of Dicamba Monooxygenase with Non-Heme Iron and Dicamba


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 Dicamba Monooxygenase with Non-Heme Iron and Dicamba within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Fe502

b:54.5
occ:1.00
OD1 B:ASP294 2.2 50.0 1.0
O B:HOH701 2.2 47.5 1.0
NE2 B:HIS165 2.2 65.7 1.0
NE2 B:HIS160 2.3 66.0 1.0
OD2 B:ASP294 2.5 52.5 1.0
CG B:ASP294 2.6 50.6 1.0
CE1 B:HIS165 2.9 65.3 1.0
OD1 B:ASN154 3.2 45.5 1.0
CD2 B:HIS160 3.2 65.5 1.0
CE1 B:HIS160 3.3 65.4 1.0
CD2 B:HIS165 3.4 65.2 1.0
ND2 B:ASN154 3.8 43.9 1.0
CG B:ASN154 3.9 42.2 1.0
O B:HOH878 4.1 53.5 1.0
ND1 B:HIS165 4.1 65.2 1.0
CB B:ASP294 4.1 51.6 1.0
CG B:HIS165 4.4 65.0 1.0
ND1 B:HIS160 4.4 65.5 1.0
CG B:HIS160 4.4 65.0 1.0
CD1 B:LEU290 4.6 63.2 1.0
CA B:ASP294 4.9 51.9 1.0
O B:ALA289 5.0 58.1 1.0

Iron binding site 7 out of 8 in 3gts

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Iron binding site 7 out of 8 in the Crystal Structure of Dicamba Monooxygenase with Non-Heme Iron and Dicamba


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 Dicamba Monooxygenase with Non-Heme Iron and Dicamba within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Fe501

b:28.9
occ:1.00
FE1 C:FES501 0.0 28.9 1.0
S1 C:FES501 2.2 31.0 1.0
S2 C:FES501 2.3 29.2 1.0
SG C:CYS68 2.3 29.2 1.0
SG C:CYS49 2.4 30.0 1.0
FE2 C:FES501 2.7 30.0 1.0
CB C:CYS49 3.1 30.4 1.0
CB C:CYS68 3.2 28.5 1.0
CB C:HIS51 4.1 31.5 1.0
CB C:TYR70 4.2 33.2 1.0
N C:HIS71 4.3 36.5 1.0
CB C:ALA54 4.4 30.4 1.0
ND1 C:HIS51 4.4 33.5 1.0
CA C:CYS49 4.6 32.2 1.0
CA C:CYS68 4.6 31.1 1.0
ND1 C:HIS71 4.6 34.5 1.0
N C:ARG52 4.7 32.4 1.0
CG C:HIS51 4.7 33.4 1.0
CD1 C:LEU73 4.8 33.1 1.0
N C:TYR70 4.9 33.5 1.0
CG C:LEU73 4.9 33.6 1.0
CB C:LEU73 5.0 33.2 1.0
CA C:TYR70 5.0 33.4 1.0
N C:ALA54 5.0 31.9 1.0
N C:HIS51 5.0 32.0 1.0

Iron binding site 8 out of 8 in 3gts

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Iron binding site 8 out of 8 in the Crystal Structure of Dicamba Monooxygenase with Non-Heme Iron and Dicamba


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 Dicamba Monooxygenase with Non-Heme Iron and Dicamba within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Fe501

b:30.0
occ:1.00
FE2 C:FES501 0.0 30.0 1.0
ND1 C:HIS51 2.1 33.5 1.0
S2 C:FES501 2.2 29.2 1.0
S1 C:FES501 2.3 31.0 1.0
ND1 C:HIS71 2.3 34.5 1.0
FE1 C:FES501 2.7 28.9 1.0
CG C:HIS51 3.1 33.4 1.0
CE1 C:HIS51 3.2 34.8 1.0
CG C:HIS71 3.2 35.9 1.0
CB C:HIS51 3.3 31.5 1.0
CB C:HIS71 3.4 32.9 1.0
CE1 C:HIS71 3.4 36.1 1.0
N C:HIS71 3.8 36.5 1.0
CB C:TYR70 4.1 33.2 1.0
N C:ARG52 4.1 32.4 1.0
CA C:HIS71 4.2 35.6 1.0
CD2 C:HIS51 4.2 32.7 1.0
NE2 C:HIS51 4.2 31.8 1.0
CD2 C:HIS71 4.4 37.6 1.0
CD1 C:TYR70 4.4 31.0 1.0
NE2 C:HIS71 4.4 37.0 1.0
CB C:ARG52 4.5 35.5 1.0
CG C:TYR70 4.5 32.7 1.0
SG C:CYS68 4.5 29.2 1.0
SG C:CYS49 4.5 30.0 1.0
C C:TYR70 4.6 35.5 1.0
CA C:HIS51 4.6 33.0 1.0
C C:HIS51 4.8 32.4 1.0
CA C:ARG52 4.9 33.4 1.0
C C:HIS71 5.0 35.9 1.0
CA C:TYR70 5.0 33.4 1.0

Reference:

R.L.D'ordine, T.J.Rydel, M.J.Storek, E.J.Sturman, F.Moshiri, R.K.Bartlett, G.R.Brown, R.J.Eilers, C.Dart, Y.Qi, S.Flasinski, S.J.Franklin. Dicamba Monooxygenase: Structural Insights Into A Dynamic Rieske Oxygenase That Catalyzes An Exocyclic Monooxygenation. J.Mol.Biol. V. 392 481 2009.
ISSN: ISSN 0022-2836
PubMed: 19616009
DOI: 10.1016/J.JMB.2009.07.022
Page generated: Sun Aug 4 10:53:54 2024

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