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Iron in PDB 3na0: Crystal Structure of Human CYP11A1 in Complex with 20,22- Dihydroxycholesterol

Enzymatic activity of Crystal Structure of Human CYP11A1 in Complex with 20,22- Dihydroxycholesterol

All present enzymatic activity of Crystal Structure of Human CYP11A1 in Complex with 20,22- Dihydroxycholesterol:
1.14.15.6;

Protein crystallography data

The structure of Crystal Structure of Human CYP11A1 in Complex with 20,22- Dihydroxycholesterol, PDB code: 3na0 was solved by N.V.Strushkevich, F.Mackenzie, W.Tempel, A.Botchkarev, C.H.Arrowsmith, A.M.Edwards, C.Bountra, J.U.Weigelt, H.Park, Structural Genomicsconsortium (Sgc), with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 50.00 / 2.50
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 82.806, 114.724, 85.716, 90.00, 101.78, 90.00
R / Rfree (%) 20.1 / 24.5

Iron Binding Sites:

The binding sites of Iron atom in the Crystal Structure of Human CYP11A1 in Complex with 20,22- Dihydroxycholesterol (pdb code 3na0). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total 6 binding sites of Iron where determined in the Crystal Structure of Human CYP11A1 in Complex with 20,22- Dihydroxycholesterol, PDB code: 3na0:
Jump to Iron binding site number: 1; 2; 3; 4; 5; 6;

Iron binding site 1 out of 6 in 3na0

Go back to Iron Binding Sites List in 3na0
Iron binding site 1 out of 6 in the Crystal Structure of Human CYP11A1 in Complex with 20,22- Dihydroxycholesterol


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 CYP11A1 in Complex with 20,22- Dihydroxycholesterol within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Fe601

b:18.9
occ:1.00
 FE A:HEM601 0.0 18.9 1.0
NA A:HEM601 2.0 17.1 1.0
NC A:HEM601 2.1 18.0 1.0
NB A:HEM601 2.1 18.3 1.0
ND A:HEM601 2.2 18.3 1.0
SG A:CYS462 2.3 18.2 1.0
C1A A:HEM601 3.0 18.4 1.0
C4A A:HEM601 3.0 18.4 1.0
C1C A:HEM601 3.0 18.2 1.0
C4B A:HEM601 3.1 18.1 1.0
C4C A:HEM601 3.1 17.8 1.0
C4D A:HEM601 3.1 18.4 1.0
C1B A:HEM601 3.1 18.0 1.0
C1D A:HEM601 3.2 18.7 1.0
O2 A:2DC602 3.3 18.3 1.0
CHC A:HEM601 3.4 18.6 1.0
CHA A:HEM601 3.4 17.8 1.0
CHB A:HEM601 3.5 18.0 1.0
CHD A:HEM601 3.5 18.9 1.0
CB A:CYS462 3.5 19.3 1.0
O3 A:2DC602 3.6 21.5 1.0
CA A:CYS462 4.1 19.4 1.0
C2A A:HEM601 4.2 18.4 1.0
C3A A:HEM601 4.2 17.9 1.0
C2C A:HEM601 4.3 17.7 1.0
C3C A:HEM601 4.3 17.3 1.0
C3B A:HEM601 4.3 18.1 1.0
C2B A:HEM601 4.3 18.1 1.0
C3D A:HEM601 4.4 19.5 1.0
C2D A:HEM601 4.4 19.3 1.0
C22 A:2DC602 4.4 19.0 1.0
C20 A:2DC602 4.5 18.1 1.0
N A:GLY464 4.8 20.0 1.0
N A:LEU463 4.8 19.7 1.0
C A:CYS462 4.9 19.9 1.0

Iron binding site 2 out of 6 in 3na0

Go back to Iron Binding Sites List in 3na0
Iron binding site 2 out of 6 in the Crystal Structure of Human CYP11A1 in Complex with 20,22- Dihydroxycholesterol


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 CYP11A1 in Complex with 20,22- Dihydroxycholesterol within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Fe601

b:19.1
occ:1.00
 FE B:HEM601 0.0 19.1 1.0
NA B:HEM601 2.0 17.2 1.0
NC B:HEM601 2.1 18.7 1.0
NB B:HEM601 2.1 17.8 1.0
ND B:HEM601 2.1 17.6 1.0
SG B:CYS462 2.4 19.2 1.0
C1C B:HEM601 3.0 18.6 1.0
C1A B:HEM601 3.0 17.6 1.0
C4B B:HEM601 3.0 17.6 1.0
C4D B:HEM601 3.1 17.4 1.0
C4A B:HEM601 3.1 17.5 1.0
C4C B:HEM601 3.1 18.4 1.0
C1B B:HEM601 3.1 18.1 1.0
C1D B:HEM601 3.2 18.2 1.0
O2 B:2DC602 3.3 14.5 1.0
CHC B:HEM601 3.4 17.6 1.0
CHA B:HEM601 3.4 16.3 1.0
CB B:CYS462 3.5 20.2 1.0
CHB B:HEM601 3.5 18.2 1.0
CHD B:HEM601 3.5 18.2 1.0
O3 B:2DC602 3.6 22.2 1.0
CA B:CYS462 4.1 20.2 1.0
C2C B:HEM601 4.2 19.1 1.0
C2A B:HEM601 4.3 18.5 1.0
C3C B:HEM601 4.3 18.4 1.0
C3A B:HEM601 4.3 18.9 1.0
C3B B:HEM601 4.3 16.9 1.0
C2B B:HEM601 4.3 17.4 1.0
C3D B:HEM601 4.3 18.6 1.0
C2D B:HEM601 4.4 18.4 1.0
C22 B:2DC602 4.4 19.1 1.0
C20 B:2DC602 4.5 16.7 1.0
N B:GLY464 4.7 19.9 1.0
N B:LEU463 4.8 20.5 1.0
C B:CYS462 4.8 20.5 1.0

Iron binding site 3 out of 6 in 3na0

Go back to Iron Binding Sites List in 3na0
Iron binding site 3 out of 6 in the Crystal Structure of Human CYP11A1 in Complex with 20,22- Dihydroxycholesterol


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 CYP11A1 in Complex with 20,22- Dihydroxycholesterol within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Fe150

b:83.0
occ:1.00
 FE1 C:FES150 0.0 83.0 1.0
SG C:CYS46 2.0 72.0 1.0
S1 C:FES150 2.2 83.7 1.0
S2 C:FES150 2.2 84.2 1.0
SG C:CYS52 2.5 71.7 1.0
FE2 C:FES150 3.1 84.3 1.0
CB C:CYS46 3.2 71.9 1.0
CB C:CYS52 3.7 72.7 1.0
N C:CYS52 3.8 72.5 1.0
N C:CYS46 3.9 72.2 1.0
CA C:CYS46 4.0 72.0 1.0
N C:ALA51 4.1 71.6 1.0
CA C:CYS52 4.1 72.7 1.0
N C:GLU47 4.2 71.8 1.0
C C:CYS52 4.3 73.0 1.0
C C:CYS46 4.3 71.8 1.0
N C:LEU50 4.3 71.0 1.0
N C:GLY48 4.4 71.4 1.0
O C:CYS52 4.4 73.1 1.0
C C:ALA51 4.4 72.2 1.0
N C:THR49 4.5 71.2 1.0
CA C:LEU50 4.7 71.1 1.0
SG C:CYS55 4.8 76.0 1.0
CA C:ALA51 4.8 72.0 1.0
OG1 C:THR54 4.8 74.3 1.0
SG C:CYS92 4.8 87.6 1.0
C C:LEU50 4.9 71.3 1.0
N C:SER53 4.9 73.3 1.0
N C:ALA45 4.9 72.8 1.0
C C:GLY44 4.9 73.0 1.0
CA C:GLY48 5.0 71.3 1.0
CA C:GLY44 5.0 73.2 1.0

Iron binding site 4 out of 6 in 3na0

Go back to Iron Binding Sites List in 3na0
Iron binding site 4 out of 6 in the Crystal Structure of Human CYP11A1 in Complex with 20,22- Dihydroxycholesterol


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 4 of Crystal Structure of Human CYP11A1 in Complex with 20,22- Dihydroxycholesterol within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Fe150

b:84.3
occ:1.00
 FE2 C:FES150 0.0 84.3 1.0
S1 C:FES150 2.2 83.7 1.0
S2 C:FES150 2.2 84.2 1.0
SG C:CYS92 2.3 87.6 1.0
SG C:CYS55 2.5 76.0 1.0
FE1 C:FES150 3.1 83.0 1.0
CB C:CYS92 3.2 87.6 1.0
CB C:CYS55 4.1 75.2 1.0
N C:CYS92 4.2 87.7 1.0
CD2 C:LEU90 4.2 88.3 1.0
CA C:CYS92 4.3 87.5 1.0
CA C:GLY48 4.5 71.3 1.0
CB C:LEU90 4.6 88.1 1.0
N C:GLY48 4.6 71.4 1.0
N C:LEU50 4.6 71.0 1.0
SG C:CYS46 4.6 72.0 1.0
N C:THR49 4.8 71.2 1.0
CA C:LEU50 4.9 71.1 1.0
SG C:CYS52 4.9 71.7 1.0

Iron binding site 5 out of 6 in 3na0

Go back to Iron Binding Sites List in 3na0
Iron binding site 5 out of 6 in the Crystal Structure of Human CYP11A1 in Complex with 20,22- Dihydroxycholesterol


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 5 of Crystal Structure of Human CYP11A1 in Complex with 20,22- Dihydroxycholesterol within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Fe150

b:85.6
occ:1.00
 FE1 D:FES150 0.0 85.6 1.0
S1 D:FES150 2.2 86.4 1.0
S2 D:FES150 2.2 86.8 1.0
SG D:CYS46 2.3 69.2 1.0
SG D:CYS52 2.7 69.8 1.0
FE2 D:FES150 3.1 87.0 1.0
N D:CYS52 3.5 71.0 1.0
CB D:CYS46 3.5 70.0 1.0
N D:ALA51 3.7 70.1 1.0
O D:CYS52 3.8 71.7 1.0
CB D:CYS52 3.8 71.1 1.0
CA D:CYS52 4.0 71.2 1.0
C D:CYS52 4.1 71.6 1.0
C D:ALA51 4.1 70.6 1.0
N D:LEU50 4.2 69.4 1.0
N D:CYS46 4.3 70.3 1.0
N D:GLY48 4.3 69.7 1.0
CA D:CYS46 4.3 70.0 1.0
CA D:LEU50 4.4 69.7 1.0
CA D:ALA51 4.4 70.4 1.0
N D:THR49 4.5 69.6 1.0
N D:GLU47 4.5 70.0 1.0
C D:LEU50 4.5 69.8 1.0
C D:CYS46 4.6 69.9 1.0
SG D:CYS92 4.7 84.4 1.0
CA D:GLY48 4.7 69.6 1.0
CA D:GLY44 4.9 71.4 1.0
O D:ALA51 4.9 70.5 1.0
SG D:CYS55 5.0 74.6 1.0
C D:GLY44 5.0 71.3 1.0

Iron binding site 6 out of 6 in 3na0

Go back to Iron Binding Sites List in 3na0
Iron binding site 6 out of 6 in the Crystal Structure of Human CYP11A1 in Complex with 20,22- Dihydroxycholesterol


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 6 of Crystal Structure of Human CYP11A1 in Complex with 20,22- Dihydroxycholesterol within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Fe150

b:87.0
occ:1.00
 FE2 D:FES150 0.0 87.0 1.0
S1 D:FES150 2.2 86.4 1.0
S2 D:FES150 2.2 86.8 1.0
SG D:CYS92 2.3 84.4 1.0
SG D:CYS55 2.4 74.6 1.0
FE1 D:FES150 3.1 85.6 1.0
CB D:CYS92 3.5 84.2 1.0
CB D:CYS55 3.7 73.8 1.0
N D:CYS92 4.2 84.2 1.0
CA D:CYS92 4.4 84.2 1.0
CA D:GLY48 4.5 69.6 1.0
O D:CYS52 4.6 71.7 1.0
CB D:LEU90 4.7 84.2 1.0
N D:GLY48 4.8 69.7 1.0
CA D:CYS55 4.9 73.7 1.0
N D:CYS55 4.9 73.4 1.0
SG D:CYS46 5.0 69.2 1.0
SG D:CYS52 5.0 69.8 1.0
N D:LEU50 5.0 69.4 1.0

Reference:

N.Strushkevich, F.Mackenzie, T.Cherkesova, I.Grabovec, S.Usanov, H.W.Park. Structural Basis For Pregnenolone Biosynthesis By the Mitochondrial Monooxygenase System. Proc.Natl.Acad.Sci.Usa V. 108 10139 2011.
ISSN: ISSN 0027-8424
PubMed: 21636783
DOI: 10.1073/PNAS.1019441108
Page generated: Tue Aug 5 04:42:11 2025

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