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Iron in PDB 5tz1: Crystal Structure of Sterol 14-Alpha Demethylase (CYP51) From Candida Albicans in Complex with the Tetrazole-Based Antifungal Drug Candidate VT1161 (VT1)

Enzymatic activity of Crystal Structure of Sterol 14-Alpha Demethylase (CYP51) From Candida Albicans in Complex with the Tetrazole-Based Antifungal Drug Candidate VT1161 (VT1)

All present enzymatic activity of Crystal Structure of Sterol 14-Alpha Demethylase (CYP51) From Candida Albicans in Complex with the Tetrazole-Based Antifungal Drug Candidate VT1161 (VT1):
1.14.13.70;

Protein crystallography data

The structure of Crystal Structure of Sterol 14-Alpha Demethylase (CYP51) From Candida Albicans in Complex with the Tetrazole-Based Antifungal Drug Candidate VT1161 (VT1), PDB code: 5tz1 was solved by T.Hargrove, Z.Wawrzak, G.Lepesheva, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 49.61 / 2.00
Space group C 1 2 1
Cell size a, b, c (Å), α, β, γ (°) 177.640, 71.440, 79.190, 90.00, 96.63, 90.00
R / Rfree (%) 21.8 / 22.4

Other elements in 5tz1:

The structure of Crystal Structure of Sterol 14-Alpha Demethylase (CYP51) From Candida Albicans in Complex with the Tetrazole-Based Antifungal Drug Candidate VT1161 (VT1) also contains other interesting chemical elements:

Fluorine (F) 14 atoms

Iron Binding Sites:

The binding sites of Iron atom in the Crystal Structure of Sterol 14-Alpha Demethylase (CYP51) From Candida Albicans in Complex with the Tetrazole-Based Antifungal Drug Candidate VT1161 (VT1) (pdb code 5tz1). 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 Candida Albicans in Complex with the Tetrazole-Based Antifungal Drug Candidate VT1161 (VT1), PDB code: 5tz1:
Jump to Iron binding site number: 1; 2;

Iron binding site 1 out of 2 in 5tz1

Go back to Iron Binding Sites List in 5tz1
Iron binding site 1 out of 2 in the Crystal Structure of Sterol 14-Alpha Demethylase (CYP51) From Candida Albicans in Complex with the Tetrazole-Based Antifungal Drug Candidate VT1161 (VT1)


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 Candida Albicans in Complex with the Tetrazole-Based Antifungal Drug Candidate VT1161 (VT1) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Fe601

b:26.3
occ:1.00
 FE A:HEM601 0.0 26.3 1.0
ND A:HEM601 1.9 29.7 1.0
NA A:HEM601 2.0 28.1 1.0
NC A:HEM601 2.1 28.8 1.0
NB A:HEM601 2.1 30.5 1.0
NAF A:VT1602 2.3 32.4 1.0
SG A:CYS470 2.3 25.3 1.0
C4D A:HEM601 2.9 23.5 1.0
C1D A:HEM601 2.9 25.3 1.0
C1A A:HEM601 3.0 26.6 1.0
C4C A:HEM601 3.0 27.3 1.0
C4A A:HEM601 3.0 25.6 1.0
C4B A:HEM601 3.0 27.5 1.0
C1C A:HEM601 3.0 31.6 1.0
C1B A:HEM601 3.1 29.0 1.0
NAG A:VT1602 3.1 29.4 1.0
CAE A:VT1602 3.2 24.5 1.0
CHD A:HEM601 3.3 25.4 1.0
CHA A:HEM601 3.3 27.4 1.0
CHC A:HEM601 3.4 25.3 1.0
CB A:CYS470 3.4 26.5 1.0
CHB A:HEM601 3.4 25.5 1.0
C2D A:HEM601 4.1 22.7 1.0
CA A:CYS470 4.1 26.8 1.0
C3D A:HEM601 4.1 25.0 1.0
NAH A:VT1602 4.2 27.4 1.0
C2A A:HEM601 4.2 25.4 1.0
C3C A:HEM601 4.2 27.0 1.0
C2C A:HEM601 4.2 27.7 1.0
C3A A:HEM601 4.2 26.5 1.0
NAD A:VT1602 4.3 24.9 1.0
C2B A:HEM601 4.3 25.2 1.0
C3B A:HEM601 4.3 24.3 1.0
N A:ILE471 5.0 25.0 1.0
N A:GLY472 5.0 24.0 1.0

Iron binding site 2 out of 2 in 5tz1

Go back to Iron Binding Sites List in 5tz1
Iron binding site 2 out of 2 in the Crystal Structure of Sterol 14-Alpha Demethylase (CYP51) From Candida Albicans in Complex with the Tetrazole-Based Antifungal Drug Candidate VT1161 (VT1)


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 Candida Albicans in Complex with the Tetrazole-Based Antifungal Drug Candidate VT1161 (VT1) within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Fe601

b:23.7
occ:1.00
 FE B:HEM601 0.0 23.7 1.0
ND B:HEM601 1.9 25.5 1.0
NA B:HEM601 2.0 27.5 1.0
NC B:HEM601 2.1 29.6 1.0
NB B:HEM601 2.1 27.8 1.0
NAF B:VT1602 2.2 30.8 1.0
SG B:CYS470 2.4 24.8 1.0
C1D B:HEM601 2.8 24.3 1.0
C4D B:HEM601 2.9 24.4 1.0
C1A B:HEM601 3.0 25.6 1.0
C4C B:HEM601 3.0 26.7 1.0
C4B B:HEM601 3.0 27.7 1.0
C4A B:HEM601 3.0 26.3 1.0
NAG B:VT1602 3.0 30.5 1.0
C1C B:HEM601 3.1 28.1 1.0
C1B B:HEM601 3.1 26.7 1.0
CAE B:VT1602 3.1 28.1 1.0
CHD B:HEM601 3.3 26.1 1.0
CHA B:HEM601 3.3 23.3 1.0
CHC B:HEM601 3.4 26.9 1.0
CHB B:HEM601 3.4 25.8 1.0
CB B:CYS470 3.5 25.9 1.0
NAH B:VT1602 4.1 30.0 1.0
C2D B:HEM601 4.1 23.4 1.0
C3D B:HEM601 4.1 24.3 1.0
CA B:CYS470 4.1 24.5 1.0
C2A B:HEM601 4.2 23.4 1.0
C3A B:HEM601 4.2 23.2 1.0
C3C B:HEM601 4.2 27.6 1.0
NAD B:VT1602 4.2 28.0 1.0
C2C B:HEM601 4.2 28.2 1.0
C3B B:HEM601 4.3 25.9 1.0
C2B B:HEM601 4.3 25.5 1.0

Reference:

T.Y.Hargrove, L.Friggeri, Z.Wawrzak, A.Qi, W.J.Hoekstra, R.J.Schotzinger, J.D.York, F.P.Guengerich, G.I.Lepesheva. Structural Analyses of Candida Albicans Sterol 14 Alpha-Demethylase Complexed with Azole Drugs Address the Molecular Basis of Azole-Mediated Inhibition of Fungal Sterol Biosynthesis. J. Biol. Chem. V. 292 6728 2017.
ISSN: ESSN 1083-351X
PubMed: 28258218
DOI: 10.1074/JBC.M117.778308
Page generated: Tue Aug 6 09:43:06 2024

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