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Iron in PDB 5l91: The 2.2 A Crystal Structure of CYP109E1 From Bacillus Megaterium Bound with Four Corticosterone Molecules

Protein crystallography data

The structure of The 2.2 A Crystal Structure of CYP109E1 From Bacillus Megaterium Bound with Four Corticosterone Molecules, PDB code: 5l91 was solved by I.K.Jozwik, A.M.W.H.Thunnissen, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 46.93 / 2.20
Space group P 32 2 1
Cell size a, b, c (Å), α, β, γ (°) 120.418, 120.418, 140.803, 90.00, 90.00, 120.00
R / Rfree (%) 18.5 / 23.2

Iron Binding Sites:

The binding sites of Iron atom in the The 2.2 A Crystal Structure of CYP109E1 From Bacillus Megaterium Bound with Four Corticosterone Molecules (pdb code 5l91). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total 2 binding sites of Iron where determined in the The 2.2 A Crystal Structure of CYP109E1 From Bacillus Megaterium Bound with Four Corticosterone Molecules, PDB code: 5l91:
Jump to Iron binding site number: 1; 2;

Iron binding site 1 out of 2 in 5l91

Go back to Iron Binding Sites List in 5l91
Iron binding site 1 out of 2 in the The 2.2 A Crystal Structure of CYP109E1 From Bacillus Megaterium Bound with Four Corticosterone Molecules


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of The 2.2 A Crystal Structure of CYP109E1 From Bacillus Megaterium Bound with Four Corticosterone Molecules within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Fe501

b:28.4
occ:1.00
FE A:HEM501 0.0 28.4 1.0
NB A:HEM501 2.0 22.4 1.0
ND A:HEM501 2.0 24.0 1.0
NA A:HEM501 2.0 26.9 1.0
NC A:HEM501 2.0 26.2 1.0
O A:HOH622 2.1 22.8 1.0
SG A:CYS352 2.2 23.7 1.0
C1B A:HEM501 3.0 27.0 1.0
C4C A:HEM501 3.0 19.7 1.0
C1D A:HEM501 3.0 24.5 1.0
C4A A:HEM501 3.0 26.8 1.0
C4B A:HEM501 3.0 24.4 1.0
C1C A:HEM501 3.1 22.9 1.0
C4D A:HEM501 3.1 26.1 1.0
C1A A:HEM501 3.1 25.9 1.0
CB A:CYS352 3.2 23.6 1.0
CHD A:HEM501 3.3 22.6 1.0
CHB A:HEM501 3.4 28.1 1.0
CHC A:HEM501 3.4 26.0 1.0
CHA A:HEM501 3.5 26.5 1.0
O4 A:C0R502 3.9 38.0 1.0
CA A:CYS352 4.0 27.9 1.0
O A:ALA242 4.2 28.4 1.0
C3C A:HEM501 4.2 25.1 1.0
C2B A:HEM501 4.2 25.9 1.0
C3B A:HEM501 4.2 25.1 1.0
C2D A:HEM501 4.2 22.4 1.0
C2C A:HEM501 4.2 23.8 1.0
C3A A:HEM501 4.2 27.6 1.0
C3D A:HEM501 4.3 21.1 1.0
C2A A:HEM501 4.3 27.1 1.0
CB A:ALA242 4.6 27.8 1.0
C A:ALA242 4.8 26.1 1.0
C A:CYS352 4.8 28.9 1.0
N A:GLY354 4.9 21.8 1.0
CD1 A:PHE345 4.9 21.1 1.0

Iron binding site 2 out of 2 in 5l91

Go back to Iron Binding Sites List in 5l91
Iron binding site 2 out of 2 in the The 2.2 A Crystal Structure of CYP109E1 From Bacillus Megaterium Bound with Four Corticosterone Molecules


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 2 of The 2.2 A Crystal Structure of CYP109E1 From Bacillus Megaterium Bound with Four Corticosterone Molecules within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Fe501

b:24.0
occ:1.00
FE B:HEM501 0.0 24.0 1.0
NB B:HEM501 1.9 25.3 1.0
ND B:HEM501 2.0 22.1 1.0
NC B:HEM501 2.0 25.5 1.0
NA B:HEM501 2.0 29.2 1.0
O B:HOH610 2.1 24.1 1.0
SG B:CYS352 2.2 24.0 1.0
C4B B:HEM501 2.9 24.9 1.0
C1B B:HEM501 2.9 27.9 1.0
C1D B:HEM501 3.0 25.1 1.0
C1C B:HEM501 3.0 25.1 1.0
C4A B:HEM501 3.0 27.4 1.0
C4D B:HEM501 3.0 23.8 1.0
C4C B:HEM501 3.1 24.1 1.0
C1A B:HEM501 3.1 26.6 1.0
CB B:CYS352 3.3 25.0 1.0
CHC B:HEM501 3.3 26.0 1.0
CHB B:HEM501 3.4 28.6 1.0
CHD B:HEM501 3.4 24.4 1.0
CHA B:HEM501 3.5 23.8 1.0
O4 B:C0R502 3.9 35.9 1.0
CA B:CYS352 4.1 27.9 1.0
C3B B:HEM501 4.1 26.3 1.0
C2B B:HEM501 4.1 24.5 1.0
C2D B:HEM501 4.2 22.5 1.0
O B:ALA242 4.2 25.9 1.0
C3D B:HEM501 4.2 23.8 1.0
C2C B:HEM501 4.2 29.1 1.0
C3A B:HEM501 4.3 26.9 1.0
C3C B:HEM501 4.3 25.7 1.0
C2A B:HEM501 4.3 29.9 1.0
N B:GLY354 4.6 28.1 1.0
CB B:ALA242 4.7 30.8 1.0
C B:CYS352 4.8 25.7 1.0
C B:ALA242 4.9 25.1 1.0
N B:LEU353 4.9 25.9 1.0
CD1 B:PHE345 5.0 30.8 1.0

Reference:

I.K.Jozwik, F.M.Kiss, A.Abdulmughni, E.Brill, J.Zapp, J.Pleiss, R.Bernhardt, A.W.Thunnissen. Structural Basis of Steroid Binding and Oxidation By the Cytochrome P450 CYP109E1 From Bacillus Megaterium. Febs J. V. 283 4128 2016.
ISSN: ISSN 1742-464X
PubMed: 27686671
DOI: 10.1111/FEBS.13911
Page generated: Tue Aug 6 04:07:41 2024

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