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Iron in PDB 5l94: The 2.25 A Crystal Structure of CYP109E1 From Bacillus Megaterium in Complex with Testosterone

Protein crystallography data

The structure of The 2.25 A Crystal Structure of CYP109E1 From Bacillus Megaterium in Complex with Testosterone, PDB code: 5l94 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) 56.59 / 2.25
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 60.359, 134.922, 61.870, 90.00, 113.83, 90.00
R / Rfree (%) 21.9 / 26.3

Iron Binding Sites:

The binding sites of Iron atom in the The 2.25 A Crystal Structure of CYP109E1 From Bacillus Megaterium in Complex with Testosterone (pdb code 5l94). 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 2.25 A Crystal Structure of CYP109E1 From Bacillus Megaterium in Complex with Testosterone, PDB code: 5l94:
Jump to Iron binding site number: 1; 2;

Iron binding site 1 out of 2 in 5l94

Go back to Iron Binding Sites List in 5l94
Iron binding site 1 out of 2 in the The 2.25 A Crystal Structure of CYP109E1 From Bacillus Megaterium in Complex with Testosterone


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of The 2.25 A Crystal Structure of CYP109E1 From Bacillus Megaterium in Complex with Testosterone within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Fe501

b:28.3
occ:1.00
FE A:HEM501 0.0 28.3 1.0
NC A:HEM501 2.0 24.9 1.0
NB A:HEM501 2.0 23.6 1.0
NA A:HEM501 2.0 23.7 1.0
ND A:HEM501 2.1 25.5 1.0
SG A:CYS352 2.4 23.5 1.0
O3 A:TES502 2.4 26.4 1.0
C4C A:HEM501 3.0 25.1 1.0
C1B A:HEM501 3.0 23.4 1.0
C4A A:HEM501 3.0 25.3 1.0
C4B A:HEM501 3.0 24.0 1.0
C1D A:HEM501 3.0 25.3 1.0
C1C A:HEM501 3.0 25.1 1.0
C1A A:HEM501 3.1 24.8 1.0
C4D A:HEM501 3.1 26.1 1.0
CHD A:HEM501 3.3 23.5 1.0
CHB A:HEM501 3.4 24.4 1.0
CHC A:HEM501 3.4 25.0 1.0
C3 A:TES502 3.5 27.4 1.0
CB A:CYS352 3.5 24.2 1.0
CHA A:HEM501 3.5 24.7 1.0
C2 A:TES502 4.1 28.2 1.0
CA A:CYS352 4.2 26.5 1.0
C3C A:HEM501 4.2 26.3 1.0
C3B A:HEM501 4.2 23.5 1.0
C2B A:HEM501 4.2 24.7 1.0
C2C A:HEM501 4.3 25.6 1.0
C3A A:HEM501 4.3 24.9 1.0
C2D A:HEM501 4.3 26.2 1.0
C2A A:HEM501 4.3 23.2 1.0
C3D A:HEM501 4.3 26.7 1.0
C4 A:TES502 4.8 27.6 1.0
N A:GLY354 4.8 25.7 1.0
N A:LEU353 4.8 26.4 1.0
C A:CYS352 4.9 27.4 1.0

Iron binding site 2 out of 2 in 5l94

Go back to Iron Binding Sites List in 5l94
Iron binding site 2 out of 2 in the The 2.25 A Crystal Structure of CYP109E1 From Bacillus Megaterium in Complex with Testosterone


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 2 of The 2.25 A Crystal Structure of CYP109E1 From Bacillus Megaterium in Complex with Testosterone within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Fe501

b:23.7
occ:1.00
FE B:HEM501 0.0 23.7 1.0
ND B:HEM501 2.0 24.3 1.0
NC B:HEM501 2.0 25.9 1.0
NB B:HEM501 2.1 22.7 1.0
NA B:HEM501 2.2 23.4 1.0
SG B:CYS352 2.3 22.3 1.0
C1D B:HEM501 3.0 26.1 1.0
C4C B:HEM501 3.0 26.1 1.0
C4D B:HEM501 3.0 25.3 1.0
C4B B:HEM501 3.1 24.8 1.0
C1C B:HEM501 3.1 24.8 1.0
C1A B:HEM501 3.2 23.6 1.0
C1B B:HEM501 3.2 24.2 1.0
C4A B:HEM501 3.2 23.1 1.0
CHD B:HEM501 3.3 25.0 1.0
CB B:CYS352 3.4 23.7 1.0
CHC B:HEM501 3.5 25.2 1.0
CHA B:HEM501 3.5 24.2 1.0
CHB B:HEM501 3.5 23.9 1.0
O B:HOH687 3.6 26.7 1.0
CA B:CYS352 4.0 24.1 1.0
O B:ALA242 4.1 26.2 1.0
C2D B:HEM501 4.2 26.8 1.0
C3C B:HEM501 4.2 26.7 1.0
C3D B:HEM501 4.2 26.1 1.0
C2C B:HEM501 4.3 26.2 1.0
C3B B:HEM501 4.3 24.2 1.0
C2B B:HEM501 4.4 23.5 1.0
C3A B:HEM501 4.4 24.4 1.0
C2A B:HEM501 4.4 23.4 1.0
CB B:ALA242 4.6 26.0 1.0
N B:GLY354 4.6 23.7 1.0
C B:CYS352 4.8 24.2 1.0
C B:ALA242 4.8 28.0 1.0
N B:LEU353 4.8 24.7 1.0
CD1 B:PHE345 5.0 23.4 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: Sun Dec 13 16:06:47 2020

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