Iron in PDB 5vbu: Crystal Structure of Human Cytochrome P450 21A2 Hydroxyprogesterone Complex

The structure of Crystal Structure of Human Cytochrome P450 21A2 Hydroxyprogesterone Complex, PDB code: 5vbu was solved by P.S.Pallan, M.Egli, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	108.83 / 3.31
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	152.431, 88.385, 111.417, 90.00, 102.37, 90.00
R / Rfree (%)	19.1 / 24.1

The binding sites of Iron atom in the Crystal Structure of Human Cytochrome P450 21A2 Hydroxyprogesterone Complex (pdb code 5vbu). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total 3 binding sites of Iron where determined in the Crystal Structure of Human Cytochrome P450 21A2 Hydroxyprogesterone Complex, PDB code: 5vbu:
Jump to Iron binding site number: 1; 2; 3;

Iron binding site 1 out of 3 in the Crystal Structure of Human Cytochrome P450 21A2 Hydroxyprogesterone Complex


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 Human Cytochrome P450 21A2 Hydroxyprogesterone Complex within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe501 b:89.9 occ:1.00 FE A:HEM501 0.0 89.9 1.0 ND A:HEM501 2.0 91.9 1.0 NC A:HEM501 2.0 91.8 1.0 NA A:HEM501 2.1 91.3 1.0 NB A:HEM501 2.1 94.7 1.0 SG A:CYS429 2.2 66.2 1.0 C1D A:HEM501 3.0 91.6 1.0 C4D A:HEM501 3.0 91.3 1.0 C4C A:HEM501 3.0 93.0 1.0 C1C A:HEM501 3.0 92.5 1.0 C1A A:HEM501 3.1 90.9 1.0 C4A A:HEM501 3.1 92.5 1.0 C4B A:HEM501 3.1 93.5 1.0 C1B A:HEM501 3.1 94.8 1.0 CB A:CYS429 3.3 67.3 1.0 CHD A:HEM501 3.4 94.2 1.0 CHC A:HEM501 3.4 92.8 1.0 CHA A:HEM501 3.4 91.5 1.0 CHB A:HEM501 3.5 94.7 1.0 CA A:CYS429 4.0 69.5 1.0 C3C A:HEM501 4.2 92.2 1.0 C2C A:HEM501 4.3 92.8 1.0 C3A A:HEM501 4.3 91.0 1.0 C2A A:HEM501 4.3 91.4 1.0 CAA A:3QZ502 4.3 82.3 1.0 C3D A:HEM501 4.3 89.6 1.0 C2D A:HEM501 4.3 90.5 1.0 C3B A:HEM501 4.3 92.8 1.0 C2B A:HEM501 4.4 92.8 1.0 O A:GLY292 4.6 64.3 1.0 C A:CYS429 4.7 70.3 1.0 N A:LEU430 4.8 68.9 1.0 CG2 A:THR296 5.0 71.3 1.0 CAO A:3QZ502 5.0 84.9 1.0

Iron binding site 2 out of 3 in the Crystal Structure of Human Cytochrome P450 21A2 Hydroxyprogesterone Complex


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 Human Cytochrome P450 21A2 Hydroxyprogesterone Complex within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe501 b:97.4 occ:1.00 FE B:HEM501 0.0 97.4 1.0 ND B:HEM501 2.0 0.2 1.0 NA B:HEM501 2.1 0.5 1.0 NB B:HEM501 2.1 0.2 1.0 NC B:HEM501 2.1 0.7 1.0 SG B:CYS429 2.3 63.5 1.0 C4D B:HEM501 3.0 0.6 1.0 C1D B:HEM501 3.0 0.5 1.0 C4B B:HEM501 3.0 0.5 1.0 C4C B:HEM501 3.1 0.0 1.0 C1A B:HEM501 3.1 0.7 1.0 C4A B:HEM501 3.1 0.9 1.0 C1C B:HEM501 3.1 99.8 1.0 C1B B:HEM501 3.1 0.5 1.0 CB B:CYS429 3.3 71.3 1.0 CHA B:HEM501 3.4 0.3 1.0 CHC B:HEM501 3.4 0.1 1.0 CHD B:HEM501 3.5 0.0 1.0 CHB B:HEM501 3.5 0.1 1.0 CAA B:3QZ502 3.9 82.7 1.0 CA B:CYS429 4.0 76.1 1.0 C3C B:HEM501 4.2 98.1 1.0 C2A B:HEM501 4.3 0.7 1.0 C3A B:HEM501 4.3 0.3 1.0 C3D B:HEM501 4.3 99.7 1.0 C2C B:HEM501 4.3 96.7 1.0 C2B B:HEM501 4.3 0.6 1.0 C3B B:HEM501 4.3 0.9 1.0 C2D B:HEM501 4.3 99.1 1.0 O B:GLY292 4.7 75.0 1.0 C B:CYS429 4.7 75.4 1.0 N B:LEU430 4.7 74.7 1.0 CAO B:3QZ502 4.9 85.1 1.0 CG2 B:THR296 5.0 73.8 1.0

Iron binding site 3 out of 3 in the Crystal Structure of Human Cytochrome P450 21A2 Hydroxyprogesterone Complex


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 3 of Crystal Structure of Human Cytochrome P450 21A2 Hydroxyprogesterone Complex within 5.0Å range: probe atom residue distance (Å) B Occ C:Fe501 b:92.9 occ:1.00 FE C:HEM501 0.0 92.9 1.0 NA C:HEM501 2.0 0.1 1.0 ND C:HEM501 2.0 99.0 1.0 NC C:HEM501 2.1 98.5 1.0 NB C:HEM501 2.1 0.8 1.0 SG C:CYS429 2.3 51.7 1.0 C4C C:HEM501 3.0 99.3 1.0 C4A C:HEM501 3.0 1.0 1.0 C1D C:HEM501 3.1 99.8 1.0 C1C C:HEM501 3.1 98.2 1.0 C4D C:HEM501 3.1 96.8 1.0 C4B C:HEM501 3.1 0.6 1.0 C1A C:HEM501 3.1 0.2 1.0 C1B C:HEM501 3.1 0.7 1.0 CB C:CYS429 3.3 57.3 1.0 CHC C:HEM501 3.4 0.8 1.0 CHD C:HEM501 3.4 1.0 1.0 CHB C:HEM501 3.5 0.2 1.0 CHA C:HEM501 3.5 99.0 1.0 CA C:CYS429 3.9 63.2 1.0 CAA C:3QZ502 4.0 92.3 1.0 C3C C:HEM501 4.2 98.3 1.0 C3A C:HEM501 4.2 0.3 1.0 C2C C:HEM501 4.3 96.7 1.0 C2A C:HEM501 4.3 99.7 1.0 C2B C:HEM501 4.3 1.0 1.0 C3B C:HEM501 4.3 0.3 1.0 C3D C:HEM501 4.4 95.2 1.0 C2D C:HEM501 4.4 96.9 1.0 O C:GLY292 4.6 67.5 1.0 C C:CYS429 4.6 65.9 1.0 N C:LEU430 4.7 68.5 1.0

C.Wang, P.S.Pallan, W.Zhang, L.Lei, F.K.Yoshimoto, M.R.Waterman, M.Egli, F.P.Guengerich. Functional Analysis of Human Cytochrome P450 21A2 Variants Involved in Congenital Adrenal Hyperplasia. J. Biol. Chem. V. 292 10767 2017.
ISSN: ESSN 1083-351X
PubMed: 28539365
DOI: 10.1074/JBC.M117.792465