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Iron in PDB 8ekt: CYP51 From Acanthamoeba Castellanii in Complex with the Tetrazole- Based Ind Inhibitor Vt-1161(VT1)

Enzymatic activity of CYP51 From Acanthamoeba Castellanii in Complex with the Tetrazole- Based Ind Inhibitor Vt-1161(VT1)

All present enzymatic activity of CYP51 From Acanthamoeba Castellanii in Complex with the Tetrazole- Based Ind Inhibitor Vt-1161(VT1):
1.14.13.70;

Protein crystallography data

The structure of CYP51 From Acanthamoeba Castellanii in Complex with the Tetrazole- Based Ind Inhibitor Vt-1161(VT1), PDB code: 8ekt 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) 29.89 / 2.29
Space group P 1
Cell size a, b, c (Å), α, β, γ (°) 99.453, 99.304, 107.915, 81.22, 84.08, 60.08
R / Rfree (%) 21.3 / 22.4

Other elements in 8ekt:

The structure of CYP51 From Acanthamoeba Castellanii in Complex with the Tetrazole- Based Ind Inhibitor Vt-1161(VT1) also contains other interesting chemical elements:

Fluorine (F) 42 atoms

Iron Binding Sites:

The binding sites of Iron atom in the CYP51 From Acanthamoeba Castellanii in Complex with the Tetrazole- Based Ind Inhibitor Vt-1161(VT1) (pdb code 8ekt). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total 6 binding sites of Iron where determined in the CYP51 From Acanthamoeba Castellanii in Complex with the Tetrazole- Based Ind Inhibitor Vt-1161(VT1), PDB code: 8ekt:
Jump to Iron binding site number: 1; 2; 3; 4; 5; 6;

Iron binding site 1 out of 6 in 8ekt

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Iron binding site 1 out of 6 in the CYP51 From Acanthamoeba Castellanii in Complex with the Tetrazole- Based Ind Inhibitor Vt-1161(VT1)


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of CYP51 From Acanthamoeba Castellanii in Complex with the Tetrazole- Based Ind Inhibitor Vt-1161(VT1) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Fe501

b:8.8
occ:1.00
FE A:HEM501 0.0 8.8 1.0
ND A:HEM501 1.9 9.5 1.0
NA A:HEM501 2.0 9.3 1.0
NC A:HEM501 2.1 10.4 1.0
NB A:HEM501 2.1 8.8 1.0
SG A:CYS434 2.2 8.1 1.0
NAF A:VT1502 2.2 10.0 1.0
C4D A:HEM501 2.9 9.9 1.0
C1D A:HEM501 2.9 10.4 1.0
C1A A:HEM501 2.9 9.3 1.0
C4A A:HEM501 3.0 8.8 1.0
C4C A:HEM501 3.1 12.0 1.0
C1B A:HEM501 3.1 9.7 1.0
C4B A:HEM501 3.1 9.9 1.0
C1C A:HEM501 3.1 10.8 1.0
CAE A:VT1502 3.2 12.7 1.0
CB A:CYS434 3.2 10.7 1.0
NAG A:VT1502 3.2 12.8 1.0
CHA A:HEM501 3.3 8.9 1.0
CHD A:HEM501 3.4 11.3 1.0
CHB A:HEM501 3.5 9.4 1.0
CHC A:HEM501 3.5 10.9 1.0
CA A:CYS434 4.0 11.1 1.0
C2D A:HEM501 4.1 10.5 1.0
C3D A:HEM501 4.1 11.0 1.0
C2A A:HEM501 4.2 9.2 1.0
C3A A:HEM501 4.2 8.4 1.0
C3C A:HEM501 4.3 12.5 1.0
C2B A:HEM501 4.3 9.7 1.0
NAD A:VT1502 4.3 13.9 1.0
C2C A:HEM501 4.3 12.2 1.0
C3B A:HEM501 4.3 10.1 1.0
NAH A:VT1502 4.4 13.5 1.0
N A:GLY436 4.7 17.8 1.0
C A:CYS434 4.8 11.9 1.0
N A:MET435 4.9 13.4 1.0

Iron binding site 2 out of 6 in 8ekt

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Iron binding site 2 out of 6 in the CYP51 From Acanthamoeba Castellanii in Complex with the Tetrazole- Based Ind Inhibitor Vt-1161(VT1)


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 2 of CYP51 From Acanthamoeba Castellanii in Complex with the Tetrazole- Based Ind Inhibitor Vt-1161(VT1) within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Fe501

b:14.1
occ:1.00
FE B:HEM501 0.0 14.1 1.0
ND B:HEM501 1.9 16.4 1.0
NA B:HEM501 2.0 15.5 1.0
NC B:HEM501 2.1 15.3 1.0
NB B:HEM501 2.1 16.2 1.0
NAF B:VT1502 2.2 12.2 1.0
SG B:CYS434 2.3 15.0 1.0
C4D B:HEM501 2.9 16.5 1.0
C1D B:HEM501 2.9 16.2 1.0
C1A B:HEM501 3.0 15.1 1.0
C4C B:HEM501 3.0 14.8 1.0
C4A B:HEM501 3.0 16.0 1.0
C4B B:HEM501 3.1 16.8 1.0
C1B B:HEM501 3.1 15.7 1.0
C1C B:HEM501 3.1 15.1 1.0
CAE B:VT1502 3.1 15.0 1.0
NAG B:VT1502 3.2 17.6 1.0
CB B:CYS434 3.3 16.6 1.0
CHA B:HEM501 3.3 14.9 1.0
CHD B:HEM501 3.4 15.2 1.0
CHB B:HEM501 3.5 15.1 1.0
CHC B:HEM501 3.5 15.7 1.0
CA B:CYS434 3.9 15.8 1.0
C2D B:HEM501 4.1 16.4 1.0
C3D B:HEM501 4.1 17.0 1.0
C2A B:HEM501 4.2 14.8 1.0
C3A B:HEM501 4.2 16.0 1.0
C3C B:HEM501 4.2 14.9 1.0
C2C B:HEM501 4.3 14.7 1.0
NAD B:VT1502 4.3 16.7 1.0
C2B B:HEM501 4.3 15.3 1.0
C3B B:HEM501 4.3 15.1 1.0
NAH B:VT1502 4.3 16.9 1.0
N B:GLY436 4.7 19.3 1.0
C B:CYS434 4.7 16.0 1.0
N B:MET435 4.8 16.6 1.0

Iron binding site 3 out of 6 in 8ekt

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Iron binding site 3 out of 6 in the CYP51 From Acanthamoeba Castellanii in Complex with the Tetrazole- Based Ind Inhibitor Vt-1161(VT1)


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 3 of CYP51 From Acanthamoeba Castellanii in Complex with the Tetrazole- Based Ind Inhibitor Vt-1161(VT1) within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Fe501

b:17.2
occ:1.00
FE C:HEM501 0.0 17.2 1.0
ND C:HEM501 1.9 19.1 1.0
NA C:HEM501 2.0 19.6 1.0
NC C:HEM501 2.1 19.6 1.0
NB C:HEM501 2.1 21.6 1.0
NAF C:VT1502 2.2 16.0 1.0
SG C:CYS434 2.3 21.6 1.0
C1D C:HEM501 2.9 17.7 1.0
C4D C:HEM501 2.9 19.9 1.0
C1A C:HEM501 3.0 20.6 1.0
C4A C:HEM501 3.0 20.9 1.0
C4C C:HEM501 3.1 18.7 1.0
C1B C:HEM501 3.1 21.9 1.0
C4B C:HEM501 3.1 26.1 1.0
CAE C:VT1502 3.1 18.5 1.0
C1C C:HEM501 3.1 22.2 1.0
NAG C:VT1502 3.3 18.3 1.0
CHA C:HEM501 3.3 20.8 1.0
CB C:CYS434 3.4 23.4 1.0
CHD C:HEM501 3.4 17.7 1.0
CHB C:HEM501 3.4 19.4 1.0
CHC C:HEM501 3.5 24.6 1.0
CA C:CYS434 4.0 22.8 1.0
C2D C:HEM501 4.1 18.6 1.0
C3D C:HEM501 4.1 19.3 1.0
C2A C:HEM501 4.1 20.8 1.0
C3A C:HEM501 4.2 23.0 1.0
NAD C:VT1502 4.3 17.5 1.0
C3C C:HEM501 4.3 18.6 1.0
C2B C:HEM501 4.3 24.2 1.0
C2C C:HEM501 4.3 18.9 1.0
C3B C:HEM501 4.3 24.4 1.0
NAH C:VT1502 4.4 17.2 1.0
N C:GLY436 4.8 22.1 1.0
C C:CYS434 4.8 22.2 1.0
N C:MET435 4.9 20.7 1.0

Iron binding site 4 out of 6 in 8ekt

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Iron binding site 4 out of 6 in the CYP51 From Acanthamoeba Castellanii in Complex with the Tetrazole- Based Ind Inhibitor Vt-1161(VT1)


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 4 of CYP51 From Acanthamoeba Castellanii in Complex with the Tetrazole- Based Ind Inhibitor Vt-1161(VT1) within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Fe501

b:18.5
occ:1.00
FE D:HEM501 0.0 18.5 1.0
ND D:HEM501 1.9 18.6 1.0
NA D:HEM501 2.0 18.8 1.0
NC D:HEM501 2.1 16.8 1.0
NB D:HEM501 2.1 18.0 1.0
NAF D:VT1502 2.3 22.1 1.0
SG D:CYS434 2.3 20.1 1.0
C1D D:HEM501 2.9 18.3 1.0
C4D D:HEM501 2.9 19.5 1.0
C1A D:HEM501 3.0 20.4 1.0
C4C D:HEM501 3.0 17.0 1.0
C4A D:HEM501 3.0 20.3 1.0
C1B D:HEM501 3.1 19.9 1.0
C4B D:HEM501 3.1 20.5 1.0
C1C D:HEM501 3.1 18.7 1.0
CB D:CYS434 3.2 19.5 1.0
CAE D:VT1502 3.2 25.5 1.0
NAG D:VT1502 3.3 24.6 1.0
CHA D:HEM501 3.3 19.2 1.0
CHD D:HEM501 3.4 16.1 1.0
CHB D:HEM501 3.5 20.9 1.0
CHC D:HEM501 3.5 20.8 1.0
CA D:CYS434 4.0 19.5 1.0
C2D D:HEM501 4.1 19.2 1.0
C3D D:HEM501 4.1 20.4 1.0
C2A D:HEM501 4.2 19.7 1.0
C3A D:HEM501 4.2 20.1 1.0
C3C D:HEM501 4.3 17.2 1.0
C2C D:HEM501 4.3 17.7 1.0
C2B D:HEM501 4.3 21.4 1.0
NAD D:VT1502 4.4 23.3 1.0
C3B D:HEM501 4.4 22.6 1.0
NAH D:VT1502 4.4 23.8 1.0
N D:GLY436 4.7 20.9 1.0
C D:CYS434 4.8 18.4 1.0
N D:MET435 4.8 19.4 1.0

Iron binding site 5 out of 6 in 8ekt

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Iron binding site 5 out of 6 in the CYP51 From Acanthamoeba Castellanii in Complex with the Tetrazole- Based Ind Inhibitor Vt-1161(VT1)


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 5 of CYP51 From Acanthamoeba Castellanii in Complex with the Tetrazole- Based Ind Inhibitor Vt-1161(VT1) within 5.0Å range:
probe atom residue distance (Å) B Occ
E:Fe501

b:18.5
occ:1.00
FE E:HEM501 0.0 18.5 1.0
ND E:HEM501 1.9 21.1 1.0
NA E:HEM501 2.0 19.7 1.0
NC E:HEM501 2.1 23.3 1.0
NB E:HEM501 2.1 19.5 1.0
NAF E:VT1502 2.2 12.6 1.0
SG E:CYS434 2.2 17.4 1.0
C4D E:HEM501 2.9 19.8 1.0
C1D E:HEM501 2.9 19.8 1.0
C1A E:HEM501 3.0 18.8 1.0
C4A E:HEM501 3.0 21.0 1.0
C4C E:HEM501 3.0 23.0 1.0
C1B E:HEM501 3.1 21.0 1.0
C4B E:HEM501 3.1 20.3 1.0
C1C E:HEM501 3.1 21.3 1.0
CAE E:VT1502 3.1 17.2 1.0
NAG E:VT1502 3.3 16.7 1.0
CHA E:HEM501 3.3 18.3 1.0
CHD E:HEM501 3.4 21.3 1.0
CB E:CYS434 3.5 16.7 1.0
CHB E:HEM501 3.5 21.2 1.0
CHC E:HEM501 3.5 21.0 1.0
CA E:CYS434 4.0 18.1 1.0
C2D E:HEM501 4.1 21.6 1.0
C3D E:HEM501 4.1 22.1 1.0
C2A E:HEM501 4.2 18.0 1.0
C3A E:HEM501 4.2 19.8 1.0
C3C E:HEM501 4.3 23.1 1.0
C2C E:HEM501 4.3 24.6 1.0
NAD E:VT1502 4.3 17.4 1.0
C2B E:HEM501 4.3 22.3 1.0
C3B E:HEM501 4.3 22.7 1.0
NAH E:VT1502 4.4 16.5 1.0
N E:GLY436 4.6 27.2 1.0
C E:CYS434 4.8 17.0 1.0
N E:MET435 4.9 18.9 1.0
CA E:GLY436 4.9 25.6 1.0

Iron binding site 6 out of 6 in 8ekt

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Iron binding site 6 out of 6 in the CYP51 From Acanthamoeba Castellanii in Complex with the Tetrazole- Based Ind Inhibitor Vt-1161(VT1)


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 6 of CYP51 From Acanthamoeba Castellanii in Complex with the Tetrazole- Based Ind Inhibitor Vt-1161(VT1) within 5.0Å range:
probe atom residue distance (Å) B Occ
F:Fe501

b:22.2
occ:1.00
FE F:HEM501 0.0 22.2 1.0
ND F:HEM501 1.9 23.5 1.0
NA F:HEM501 2.0 22.3 1.0
NC F:HEM501 2.1 21.1 1.0
NB F:HEM501 2.1 19.5 1.0
NAF F:VT1502 2.2 20.2 1.0
SG F:CYS434 2.3 20.6 1.0
C1D F:HEM501 2.9 24.4 1.0
C4D F:HEM501 2.9 25.1 1.0
C1A F:HEM501 3.0 23.3 1.0
C4C F:HEM501 3.0 24.2 1.0
C4A F:HEM501 3.0 20.4 1.0
C1B F:HEM501 3.1 19.6 1.0
C4B F:HEM501 3.1 19.5 1.0
C1C F:HEM501 3.1 21.1 1.0
CAE F:VT1502 3.2 24.0 1.0
NAG F:VT1502 3.2 24.1 1.0
CB F:CYS434 3.3 21.6 1.0
CHA F:HEM501 3.3 23.4 1.0
CHD F:HEM501 3.4 23.2 1.0
CHB F:HEM501 3.4 20.6 1.0
CHC F:HEM501 3.5 20.5 1.0
CA F:CYS434 3.9 23.7 1.0
C2D F:HEM501 4.1 24.9 1.0
C3D F:HEM501 4.1 24.6 1.0
C2A F:HEM501 4.2 20.7 1.0
C3A F:HEM501 4.2 20.0 1.0
C3C F:HEM501 4.2 23.4 1.0
C2B F:HEM501 4.3 19.9 1.0
C2C F:HEM501 4.3 22.2 1.0
NAD F:VT1502 4.3 22.9 1.0
NAH F:VT1502 4.3 24.4 1.0
C3B F:HEM501 4.3 19.3 1.0
N F:GLY436 4.7 26.6 1.0
N F:MET435 4.8 22.8 1.0
C F:CYS434 4.8 23.4 1.0

Reference:

T.Y.Hargrove, Z.Wawrzak, G.I.Lepesheva. CYP51 From Acanthamoeba Castellanii in Complex with the Tetrazole-Based Inhibitor Vt-1161 To Be Published.
Page generated: Sat Aug 10 01:32:25 2024

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