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Iron in PDB 6fmo: Crystal Structure of the Substrate (Obtusifoliol)-Bound and Ligand- Free I105F Mutant of Sterol 14-Alpha Demethylase (CYP51) From Trypanosoma Cruzi

Enzymatic activity of Crystal Structure of the Substrate (Obtusifoliol)-Bound and Ligand- Free I105F Mutant of Sterol 14-Alpha Demethylase (CYP51) From Trypanosoma Cruzi

All present enzymatic activity of Crystal Structure of the Substrate (Obtusifoliol)-Bound and Ligand- Free I105F Mutant of Sterol 14-Alpha Demethylase (CYP51) From Trypanosoma Cruzi:
1.14.13.70;

Protein crystallography data

The structure of Crystal Structure of the Substrate (Obtusifoliol)-Bound and Ligand- Free I105F Mutant of Sterol 14-Alpha Demethylase (CYP51) From Trypanosoma Cruzi, PDB code: 6fmo was solved by T.Y.Hargrove, Z.Wawrzak, G.I.Lepesheva, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 133.64 / 3.18
Space group P 31 1 2
Cell size a, b, c (Å), α, β, γ (°) 154.310, 154.310, 178.876, 90.00, 90.00, 120.00
R / Rfree (%) 26 / 29.3

Iron Binding Sites:

The binding sites of Iron atom in the Crystal Structure of the Substrate (Obtusifoliol)-Bound and Ligand- Free I105F Mutant of Sterol 14-Alpha Demethylase (CYP51) From Trypanosoma Cruzi (pdb code 6fmo). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total 4 binding sites of Iron where determined in the Crystal Structure of the Substrate (Obtusifoliol)-Bound and Ligand- Free I105F Mutant of Sterol 14-Alpha Demethylase (CYP51) From Trypanosoma Cruzi, PDB code: 6fmo:
Jump to Iron binding site number: 1; 2; 3; 4;

Iron binding site 1 out of 4 in 6fmo

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Iron binding site 1 out of 4 in the Crystal Structure of the Substrate (Obtusifoliol)-Bound and Ligand- Free I105F Mutant of Sterol 14-Alpha Demethylase (CYP51) From Trypanosoma Cruzi


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 the Substrate (Obtusifoliol)-Bound and Ligand- Free I105F Mutant of Sterol 14-Alpha Demethylase (CYP51) From Trypanosoma Cruzi within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Fe501

b:86.8
occ:1.00
 FE A:HEM501 0.0 86.8 1.0
ND A:HEM501 1.9 89.0 1.0
NA A:HEM501 2.0 76.8 1.0
NB A:HEM501 2.1 77.7 1.0
NC A:HEM501 2.1 78.0 1.0
SG A:CYS422 2.3 84.4 1.0
C1D A:HEM501 2.9 91.5 1.0
C4D A:HEM501 2.9 91.3 1.0
C1A A:HEM501 3.0 83.5 1.0
C4A A:HEM501 3.0 70.2 1.0
C1B A:HEM501 3.0 80.0 1.0
C4B A:HEM501 3.1 78.1 1.0
C4C A:HEM501 3.1 77.3 1.0
C1C A:HEM501 3.1 89.6 1.0
CB A:CYS422 3.3 96.6 1.0
CHA A:HEM501 3.4 91.2 1.0
CHD A:HEM501 3.4 81.2 1.0
CHB A:HEM501 3.4 71.5 1.0
CHC A:HEM501 3.5 85.2 1.0
C17 A:DVE502 4.0 89.7 1.0
CA A:CYS422 4.1 0.3 1.0
C2D A:HEM501 4.1 93.6 1.0
C3D A:HEM501 4.2 90.8 1.0
C2A A:HEM501 4.2 85.1 1.0
C3A A:HEM501 4.2 71.8 1.0
C2B A:HEM501 4.3 84.8 1.0
C3C A:HEM501 4.3 86.5 1.0
C2C A:HEM501 4.3 93.5 1.0
C3B A:HEM501 4.3 76.8 1.0
C A:CYS422 5.0 99.8 1.0
N A:ILE423 5.0 98.5 1.0

Iron binding site 2 out of 4 in 6fmo

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Iron binding site 2 out of 4 in the Crystal Structure of the Substrate (Obtusifoliol)-Bound and Ligand- Free I105F Mutant of Sterol 14-Alpha Demethylase (CYP51) From Trypanosoma Cruzi


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 the Substrate (Obtusifoliol)-Bound and Ligand- Free I105F Mutant of Sterol 14-Alpha Demethylase (CYP51) From Trypanosoma Cruzi within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Fe501

b:93.7
occ:1.00
 FE B:HEM501 0.0 93.7 1.0
ND B:HEM501 1.9 94.6 1.0
NA B:HEM501 2.0 80.0 1.0
NC B:HEM501 2.1 82.8 1.0
NB B:HEM501 2.1 81.3 1.0
SG B:CYS422 2.4 0.1 1.0
C1D B:HEM501 2.9 97.5 1.0
C4D B:HEM501 2.9 92.7 1.0
C1A B:HEM501 3.0 82.5 1.0
C4A B:HEM501 3.0 81.2 1.0
C1B B:HEM501 3.1 77.2 1.0
C4B B:HEM501 3.1 75.8 1.0
C4C B:HEM501 3.1 89.2 1.0
C1C B:HEM501 3.1 88.0 1.0
CB B:CYS422 3.3 0.9 1.0
CHA B:HEM501 3.4 91.4 1.0
CHD B:HEM501 3.4 84.0 1.0
CHB B:HEM501 3.4 73.1 1.0
CHC B:HEM501 3.5 84.7 1.0
CA B:CYS422 4.0 0.4 1.0
C17 B:DVE502 4.1 0.7 1.0
C2D B:HEM501 4.1 0.1 1.0
C3D B:HEM501 4.2 0.6 1.0
C2A B:HEM501 4.2 73.3 1.0
C3A B:HEM501 4.2 79.7 1.0
C3C B:HEM501 4.3 95.4 1.0
C2B B:HEM501 4.3 77.9 1.0
C2C B:HEM501 4.3 92.0 1.0
C3B B:HEM501 4.3 76.5 1.0
C B:CYS422 4.9 0.5 1.0
N B:ILE423 5.0 1.0 1.0

Iron binding site 3 out of 4 in 6fmo

Go back to Iron Binding Sites List in 6fmo
Iron binding site 3 out of 4 in the Crystal Structure of the Substrate (Obtusifoliol)-Bound and Ligand- Free I105F Mutant of Sterol 14-Alpha Demethylase (CYP51) From Trypanosoma Cruzi


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 the Substrate (Obtusifoliol)-Bound and Ligand- Free I105F Mutant of Sterol 14-Alpha Demethylase (CYP51) From Trypanosoma Cruzi within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Fe501

b:0.9
occ:1.00
 FE C:HEM501 0.0 0.9 1.0
ND C:HEM501 1.9 0.8 1.0
NA C:HEM501 2.0 89.4 1.0
NC C:HEM501 2.1 0.6 1.0
NB C:HEM501 2.1 0.1 1.0
SG C:CYS422 2.6 0.7 1.0
C1D C:HEM501 2.9 0.7 1.0
C4D C:HEM501 2.9 0.3 1.0
C1A C:HEM501 3.0 88.2 1.0
C4A C:HEM501 3.0 91.9 1.0
C4B C:HEM501 3.1 0.8 1.0
C4C C:HEM501 3.1 0.5 1.0
C1B C:HEM501 3.1 0.6 1.0
C1C C:HEM501 3.1 0.5 1.0
CHA C:HEM501 3.4 87.9 1.0
CHD C:HEM501 3.4 0.2 1.0
CHB C:HEM501 3.5 98.8 1.0
CHC C:HEM501 3.5 0.3 1.0
CB C:CYS422 3.5 0.4 1.0
C17 C:DVE502 3.9 89.7 1.0
C2D C:HEM501 4.1 0.0 1.0
C3D C:HEM501 4.1 0.8 1.0
C2A C:HEM501 4.2 93.6 1.0
C3A C:HEM501 4.2 85.8 1.0
C3C C:HEM501 4.3 0.8 1.0
C2C C:HEM501 4.3 0.7 1.0
C2B C:HEM501 4.3 0.3 1.0
CA C:CYS422 4.3 0.9 1.0
C3B C:HEM501 4.3 0.9 1.0

Iron binding site 4 out of 4 in 6fmo

Go back to Iron Binding Sites List in 6fmo
Iron binding site 4 out of 4 in the Crystal Structure of the Substrate (Obtusifoliol)-Bound and Ligand- Free I105F Mutant of Sterol 14-Alpha Demethylase (CYP51) From Trypanosoma Cruzi


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 the Substrate (Obtusifoliol)-Bound and Ligand- Free I105F Mutant of Sterol 14-Alpha Demethylase (CYP51) From Trypanosoma Cruzi within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Fe501

b:0.3
occ:1.00
 FE D:HEM501 0.0 0.3 1.0
ND D:HEM501 1.9 0.2 1.0
NA D:HEM501 2.0 95.3 1.0
NC D:HEM501 2.1 0.1 1.0
NB D:HEM501 2.1 99.8 1.0
SG D:CYS422 2.4 0.6 1.0
C4D D:HEM501 2.9 0.2 1.0
C1D D:HEM501 2.9 0.7 1.0
C1A D:HEM501 3.0 91.8 1.0
C4A D:HEM501 3.0 0.8 1.0
C4B D:HEM501 3.1 98.8 1.0
C1B D:HEM501 3.1 0.4 1.0
C4C D:HEM501 3.1 0.4 1.0
C1C D:HEM501 3.1 1.0 1.0
CHA D:HEM501 3.3 0.3 1.0
CHD D:HEM501 3.4 0.3 1.0
CB D:CYS422 3.4 0.8 1.0
CHB D:HEM501 3.4 0.2 1.0
CHC D:HEM501 3.5 0.9 1.0
C3D D:HEM501 4.1 0.7 1.0
C2D D:HEM501 4.1 0.4 1.0
C2A D:HEM501 4.2 86.5 1.0
CB D:ALA291 4.2 0.5 1.0
CA D:CYS422 4.2 0.5 1.0
C3A D:HEM501 4.2 93.8 1.0
C3C D:HEM501 4.3 0.8 1.0
C2B D:HEM501 4.3 0.1 1.0
C2C D:HEM501 4.3 0.4 1.0
C3B D:HEM501 4.3 0.7 1.0
O D:HOH603 4.5 82.5 1.0
N D:GLY424 5.0 0.9 1.0
N D:ILE423 5.0 0.2 1.0
C D:CYS422 5.0 0.8 1.0

Reference:

T.Y.Hargrove, Z.Wawrzak, P.M.Fisher, S.A.Child, W.D.Nes, F.P.Guengerich, M.R.Waterman, G.I.Lepesheva. Binding of A Physiological Substrate Causes Large-Scale Conformational Reorganization in Cytochrome P450 51. J. Biol. Chem. V. 293 19344 2018.
ISSN: ESSN 1083-351X
PubMed: 30327430
DOI: 10.1074/JBC.RA118.005850
Page generated: Tue Aug 6 18:31:40 2024

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