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

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

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 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 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 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 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

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.