Iron in PDB 7les: Acanthamoeba Castellanii CYP51 (ACCYP51)-Imidazole Complex

Protein crystallography data

The structure of Acanthamoeba Castellanii CYP51 (ACCYP51)-Imidazole Complex, PDB code: 7les was solved by V.Sharma, L.M.Podust, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 100.71 / 2.65
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 98.56, 125.58, 100.51, 90, 90.04, 90
R / Rfree (%) 19.2 / 27.5

Iron Binding Sites:

The binding sites of Iron atom in the Acanthamoeba Castellanii CYP51 (ACCYP51)-Imidazole Complex (pdb code 7les). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total 4 binding sites of Iron where determined in the Acanthamoeba Castellanii CYP51 (ACCYP51)-Imidazole Complex, PDB code: 7les:
Jump to Iron binding site number: 1; 2; 3; 4;

Iron binding site 1 out of 4 in 7les

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Iron binding site 1 out of 4 in the Acanthamoeba Castellanii CYP51 (ACCYP51)-Imidazole Complex


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of Acanthamoeba Castellanii CYP51 (ACCYP51)-Imidazole Complex within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Fe501

b:58.9
occ:1.00
FE A:HEM501 0.0 58.9 1.0
ND A:HEM501 1.9 58.0 1.0
NA A:HEM501 2.0 63.2 1.0
NB A:HEM501 2.1 52.7 1.0
NC A:HEM501 2.1 56.7 1.0
SG A:CYS434 2.4 64.5 1.0
N3 A:IMD503 2.5 71.0 1.0
C1D A:HEM501 2.9 60.0 1.0
C4D A:HEM501 2.9 58.8 1.0
C4A A:HEM501 3.0 64.0 1.0
C1B A:HEM501 3.0 55.6 1.0
C1A A:HEM501 3.0 65.1 1.0
C4B A:HEM501 3.0 52.2 1.0
C4C A:HEM501 3.1 59.9 1.0
C1C A:HEM501 3.1 55.5 1.0
C2 A:IMD503 3.2 70.5 1.0
CB A:CYS434 3.4 72.0 1.0
CHD A:HEM501 3.4 59.0 1.0
CHB A:HEM501 3.4 58.4 1.0
CHA A:HEM501 3.4 60.8 1.0
CHC A:HEM501 3.5 51.7 1.0
C4 A:IMD503 3.6 78.7 1.0
CA A:CYS434 4.1 73.2 1.0
C2D A:HEM501 4.2 63.8 1.0
C3D A:HEM501 4.2 63.0 1.0
C3A A:HEM501 4.2 66.5 1.0
C2A A:HEM501 4.2 63.8 1.0
C2B A:HEM501 4.2 55.1 1.0
C3B A:HEM501 4.3 52.5 1.0
C3C A:HEM501 4.3 60.1 1.0
C2C A:HEM501 4.3 58.2 1.0
N1 A:IMD503 4.4 74.7 1.0
C5 A:IMD503 4.6 82.8 1.0
N A:GLY436 4.8 67.5 1.0
C A:CYS434 4.9 74.1 1.0

Iron binding site 2 out of 4 in 7les

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Iron binding site 2 out of 4 in the Acanthamoeba Castellanii CYP51 (ACCYP51)-Imidazole Complex


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 2 of Acanthamoeba Castellanii CYP51 (ACCYP51)-Imidazole Complex within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Fe502

b:53.0
occ:1.00
FE B:HEM502 0.0 53.0 1.0
ND B:HEM502 1.9 57.7 1.0
NA B:HEM502 2.0 53.2 1.0
NB B:HEM502 2.1 51.3 1.0
NC B:HEM502 2.1 53.9 1.0
SG B:CYS434 2.4 55.4 1.0
N3 B:IMD504 2.7 70.2 1.0
C1D B:HEM502 2.9 59.3 1.0
C4D B:HEM502 2.9 56.7 1.0
C4A B:HEM502 3.0 54.7 1.0
C1A B:HEM502 3.0 60.3 1.0
C1B B:HEM502 3.0 56.3 1.0
C4B B:HEM502 3.1 46.9 1.0
C4C B:HEM502 3.1 57.3 1.0
C1C B:HEM502 3.1 55.2 1.0
C4 B:IMD504 3.4 79.4 1.0
CHD B:HEM502 3.4 59.0 1.0
CHB B:HEM502 3.4 54.5 1.0
CHA B:HEM502 3.4 57.8 1.0
CHC B:HEM502 3.5 52.1 1.0
CB B:CYS434 3.5 59.3 1.0
C2 B:IMD504 3.8 79.3 1.0
CA B:CYS434 4.2 57.1 1.0
C2D B:HEM502 4.2 62.1 1.0
C3D B:HEM502 4.2 61.9 1.0
C3A B:HEM502 4.2 57.0 1.0
C2A B:HEM502 4.2 60.1 1.0
C2B B:HEM502 4.3 52.1 1.0
C3B B:HEM502 4.3 44.8 1.0
C3C B:HEM502 4.3 56.0 1.0
C2C B:HEM502 4.3 53.2 1.0
C5 B:IMD504 4.6 90.4 1.0
N1 B:IMD504 4.8 93.1 1.0
CB B:ALA294 4.9 96.1 1.0
N B:GLY436 4.9 65.1 1.0
C B:CYS434 4.9 59.9 1.0

Iron binding site 3 out of 4 in 7les

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Iron binding site 3 out of 4 in the Acanthamoeba Castellanii CYP51 (ACCYP51)-Imidazole Complex


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 3 of Acanthamoeba Castellanii CYP51 (ACCYP51)-Imidazole Complex within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Fe501

b:59.4
occ:1.00
FE C:HEM501 0.0 59.4 1.0
ND C:HEM501 1.9 56.4 1.0
NA C:HEM501 2.0 65.3 1.0
NB C:HEM501 2.1 55.5 1.0
NC C:HEM501 2.1 60.0 1.0
SG C:CYS434 2.3 62.7 1.0
N3 C:IMD502 2.6 68.2 1.0
C1D C:HEM501 2.9 58.9 1.0
C4D C:HEM501 2.9 58.9 1.0
C4A C:HEM501 3.0 66.6 1.0
C1B C:HEM501 3.0 61.8 1.0
C4B C:HEM501 3.0 56.7 1.0
C1A C:HEM501 3.0 66.8 1.0
C4C C:HEM501 3.1 58.9 1.0
C1C C:HEM501 3.1 58.8 1.0
C2 C:IMD502 3.3 73.2 1.0
CHD C:HEM501 3.4 58.1 1.0
CHB C:HEM501 3.4 63.6 1.0
CB C:CYS434 3.4 74.1 1.0
CHA C:HEM501 3.4 63.1 1.0
CHC C:HEM501 3.5 54.5 1.0
C4 C:IMD502 3.5 73.3 1.0
CA C:CYS434 4.1 70.5 1.0
C2D C:HEM501 4.2 63.8 1.0
C3D C:HEM501 4.2 60.6 1.0
C3A C:HEM501 4.2 70.6 1.0
C2A C:HEM501 4.2 67.7 1.0
C2B C:HEM501 4.2 60.7 1.0
C3B C:HEM501 4.3 57.7 1.0
C3C C:HEM501 4.3 62.5 1.0
N1 C:IMD502 4.3 76.1 1.0
C2C C:HEM501 4.4 62.3 1.0
C5 C:IMD502 4.4 80.9 1.0
N C:GLY436 4.7 70.8 1.0
C C:CYS434 4.9 70.8 1.0

Iron binding site 4 out of 4 in 7les

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Iron binding site 4 out of 4 in the Acanthamoeba Castellanii CYP51 (ACCYP51)-Imidazole Complex


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 4 of Acanthamoeba Castellanii CYP51 (ACCYP51)-Imidazole Complex within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Fe502

b:55.6
occ:1.00
FE D:HEM502 0.0 55.6 1.0
ND D:HEM502 1.9 55.5 1.0
NA D:HEM502 2.0 59.5 1.0
NB D:HEM502 2.1 49.7 1.0
NC D:HEM502 2.1 50.2 1.0
SG D:CYS434 2.3 55.6 1.0
N3 D:IMD504 2.7 72.5 1.0
C1D D:HEM502 2.9 57.5 1.0
C4D D:HEM502 2.9 57.2 1.0
C4A D:HEM502 3.0 58.3 1.0
C1A D:HEM502 3.0 63.2 1.0
C1B D:HEM502 3.0 56.3 1.0
C4B D:HEM502 3.1 46.2 1.0
C4C D:HEM502 3.1 53.9 1.0
C1C D:HEM502 3.1 51.7 1.0
C4 D:IMD504 3.3 80.9 1.0
CHD D:HEM502 3.4 56.9 1.0
CHA D:HEM502 3.4 60.4 1.0
CHB D:HEM502 3.4 56.0 1.0
CHC D:HEM502 3.5 49.9 1.0
CB D:CYS434 3.5 56.5 1.0
C2 D:IMD504 3.8 87.1 1.0
C3D D:HEM502 4.2 60.5 1.0
C2D D:HEM502 4.2 58.3 1.0
C3A D:HEM502 4.2 62.1 1.0
C2A D:HEM502 4.2 63.7 1.0
CA D:CYS434 4.2 55.2 1.0
C2B D:HEM502 4.3 52.7 1.0
C3B D:HEM502 4.3 43.8 1.0
C3C D:HEM502 4.3 53.9 1.0
C2C D:HEM502 4.3 52.7 1.0
C5 D:IMD504 4.5 91.4 1.0
N1 D:IMD504 4.8 97.3 1.0
CB D:ALA294 4.9 86.2 1.0
N D:GLY436 4.9 63.2 1.0

Reference:

V.Sharma, L.M.Podust. Dimeric Assembly of Acanthamoeba Castellanii CYP51 Is Essential For Immobilizing Heme-Thiolate Interaction in the P450 Form To Be Published.
Page generated: Fri Dec 24 06:11:18 2021

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