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Iron in PDB 9bat: Crystal Structure of Sterol 14 Alpha-Demethylase (CYP51) From Deep-Sea Fish Coryphaenoides Armatus (Abyssal Grenadier) in the Ligand-Free State

Enzymatic activity of Crystal Structure of Sterol 14 Alpha-Demethylase (CYP51) From Deep-Sea Fish Coryphaenoides Armatus (Abyssal Grenadier) in the Ligand-Free State

All present enzymatic activity of Crystal Structure of Sterol 14 Alpha-Demethylase (CYP51) From Deep-Sea Fish Coryphaenoides Armatus (Abyssal Grenadier) in the Ligand-Free State:
1.14.14.154;

Protein crystallography data

The structure of Crystal Structure of Sterol 14 Alpha-Demethylase (CYP51) From Deep-Sea Fish Coryphaenoides Armatus (Abyssal Grenadier) in the Ligand-Free State, PDB code: 9bat was solved by T.Y.Hargrove, Z.Wawrzak, G.Minasov, G.I.Lepesheva, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 29.09 / 2.90
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 69.596, 63.135, 104.86, 90, 97.59, 90
R / Rfree (%) 23.2 / 24.8

Iron Binding Sites:

The binding sites of Iron atom in the Crystal Structure of Sterol 14 Alpha-Demethylase (CYP51) From Deep-Sea Fish Coryphaenoides Armatus (Abyssal Grenadier) in the Ligand-Free State (pdb code 9bat). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total 2 binding sites of Iron where determined in the Crystal Structure of Sterol 14 Alpha-Demethylase (CYP51) From Deep-Sea Fish Coryphaenoides Armatus (Abyssal Grenadier) in the Ligand-Free State, PDB code: 9bat:
Jump to Iron binding site number: 1; 2;

Iron binding site 1 out of 2 in 9bat

Go back to Iron Binding Sites List in 9bat
Iron binding site 1 out of 2 in the Crystal Structure of Sterol 14 Alpha-Demethylase (CYP51) From Deep-Sea Fish Coryphaenoides Armatus (Abyssal Grenadier) in the Ligand-Free State


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 Sterol 14 Alpha-Demethylase (CYP51) From Deep-Sea Fish Coryphaenoides Armatus (Abyssal Grenadier) in the Ligand-Free State within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Fe601

b:58.9
occ:1.00
 FE A:HEM601 0.0 58.9 1.0
ND A:HEM601 1.9 67.2 1.0
NA A:HEM601 2.0 58.5 1.0
NB A:HEM601 2.1 59.2 1.0
NC A:HEM601 2.1 63.8 1.0
SG A:CYS449 2.2 47.1 1.0
C1D A:HEM601 3.0 59.9 1.0
C4D A:HEM601 3.0 71.0 1.0
C1A A:HEM601 3.0 63.8 1.0
C4A A:HEM601 3.0 56.7 1.0
C1B A:HEM601 3.1 52.3 1.0
C4B A:HEM601 3.1 57.9 1.0
C4C A:HEM601 3.1 62.2 1.0
C1C A:HEM601 3.1 58.0 1.0
CHD A:HEM601 3.4 60.6 1.0
CHA A:HEM601 3.4 66.9 1.0
CHB A:HEM601 3.4 54.3 1.0
CHC A:HEM601 3.5 53.7 1.0
CB A:CYS449 3.5 51.9 1.0
O A:ALA311 3.8 59.8 1.0
C2A A:HEM601 4.2 60.5 1.0
C3A A:HEM601 4.2 66.0 1.0
C2D A:HEM601 4.2 66.1 1.0
O A:HOH714 4.2 39.6 1.0
C3D A:HEM601 4.3 73.1 1.0
C2B A:HEM601 4.3 51.1 1.0
C3C A:HEM601 4.3 59.4 1.0
CA A:CYS449 4.3 50.6 1.0
C2C A:HEM601 4.3 65.6 1.0
C3B A:HEM601 4.3 56.0 1.0
C A:ALA311 4.7 68.2 1.0
CG2 A:THR315 5.0 46.4 1.0
CB A:ALA311 5.0 82.2 1.0

Iron binding site 2 out of 2 in 9bat

Go back to Iron Binding Sites List in 9bat
Iron binding site 2 out of 2 in the Crystal Structure of Sterol 14 Alpha-Demethylase (CYP51) From Deep-Sea Fish Coryphaenoides Armatus (Abyssal Grenadier) in the Ligand-Free State


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 Sterol 14 Alpha-Demethylase (CYP51) From Deep-Sea Fish Coryphaenoides Armatus (Abyssal Grenadier) in the Ligand-Free State within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Fe601

b:63.0
occ:1.00
 FE B:HEM601 0.0 63.0 1.0
ND B:HEM601 1.9 52.5 1.0
NA B:HEM601 2.0 45.7 1.0
NC B:HEM601 2.1 47.2 1.0
NB B:HEM601 2.1 41.6 1.0
SG B:CYS449 2.2 74.4 1.0
C1D B:HEM601 2.9 62.3 1.0
C4D B:HEM601 2.9 67.2 1.0
C1A B:HEM601 3.0 60.1 1.0
C4C B:HEM601 3.0 48.2 1.0
C4B B:HEM601 3.1 44.5 1.0
C4A B:HEM601 3.1 45.3 1.0
C1C B:HEM601 3.1 47.6 1.0
C1B B:HEM601 3.1 43.3 1.0
CHA B:HEM601 3.4 73.1 1.0
CHD B:HEM601 3.4 59.2 1.0
CHC B:HEM601 3.4 48.5 1.0
CHB B:HEM601 3.5 36.9 1.0
CB B:CYS449 3.5 60.2 1.0
O B:ALA311 4.0 83.3 1.0
O B:HOH708 4.2 40.8 1.0
C2D B:HEM601 4.2 71.0 1.0
C3D B:HEM601 4.2 75.8 1.0
C2A B:HEM601 4.2 61.1 1.0
C3C B:HEM601 4.3 50.0 1.0
C3A B:HEM601 4.3 54.7 1.0
C2C B:HEM601 4.3 51.0 1.0
CA B:CYS449 4.3 65.6 1.0
C2B B:HEM601 4.3 44.4 1.0
C3B B:HEM601 4.4 48.5 1.0
C B:ALA311 4.9 73.1 1.0
N B:GLY451 5.0 57.0 1.0

Reference:

T.Y.Hargrove, D.C.Lamb, Z.Wawrzak, G.Minasov, J.V.Goldstone, S.L.Kelly, J.J.Stegeman, G.I.Lepesheva. Unique Structural Features Relate to Evolutionary Adaptation of Cytochrome P450 in the Abyssal Zone Int J Mol Sci V. 26 2025.
ISSN: ESSN 1422-0067
DOI: 10.3390/IJMS26125689
Page generated: Fri Aug 8 02:06:23 2025

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