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Iron in PDB 3n9z: Crystal Structure of Human CYP11A1 in Complex with 22- Hydroxycholesterol

Enzymatic activity of Crystal Structure of Human CYP11A1 in Complex with 22- Hydroxycholesterol

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

Protein crystallography data

The structure of Crystal Structure of Human CYP11A1 in Complex with 22- Hydroxycholesterol, PDB code: 3n9z 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) 20.00 / 2.17
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 83.383, 115.095, 86.213, 90.00, 101.82, 90.00
R / Rfree (%) 21 / 24.3

Iron Binding Sites:

The binding sites of Iron atom in the Crystal Structure of Human CYP11A1 in Complex with 22- Hydroxycholesterol (pdb code 3n9z). 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 22- Hydroxycholesterol, PDB code: 3n9z:
Jump to Iron binding site number: 1; 2; 3; 4; 5; 6;

Iron binding site 1 out of 6 in 3n9z

Go back to Iron Binding Sites List in 3n9z
Iron binding site 1 out of 6 in the Crystal Structure of Human CYP11A1 in Complex with 22- Hydroxycholesterol


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 22- Hydroxycholesterol within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Fe601

b:15.4
occ:1.00
 FE A:HEM601 0.0 15.4 1.0
NA A:HEM601 2.0 13.5 1.0
NB A:HEM601 2.1 14.3 1.0
NC A:HEM601 2.1 14.6 1.0
ND A:HEM601 2.1 14.8 1.0
SG A:CYS423 2.4 15.2 1.0
O2 A:HC9602 2.6 21.7 1.0
C4A A:HEM601 3.0 12.3 1.0
C1A A:HEM601 3.0 13.2 1.0
C1C A:HEM601 3.1 14.4 1.0
C4B A:HEM601 3.1 14.2 1.0
C4C A:HEM601 3.1 14.2 1.0
C1B A:HEM601 3.1 13.3 1.0
C4D A:HEM601 3.1 14.9 1.0
C1D A:HEM601 3.1 15.8 1.0
CHA A:HEM601 3.4 13.4 1.0
CHB A:HEM601 3.4 13.0 1.0
CHC A:HEM601 3.4 14.6 1.0
CHD A:HEM601 3.5 14.9 1.0
CB A:CYS423 3.5 15.7 1.0
C22 A:HC9602 3.7 19.6 1.0
CA A:CYS423 4.1 15.5 1.0
O A:HOH531 4.2 31.2 1.0
C3A A:HEM601 4.2 12.0 1.0
C2A A:HEM601 4.2 12.6 1.0
C3C A:HEM601 4.3 14.2 1.0
C2C A:HEM601 4.3 13.8 1.0
C3B A:HEM601 4.3 14.3 1.0
C20 A:HC9602 4.3 18.0 1.0
C2B A:HEM601 4.3 13.9 1.0
C3D A:HEM601 4.4 15.4 1.0
C2D A:HEM601 4.4 16.3 1.0
N A:LEU424 4.7 16.0 1.0
N A:GLY425 4.7 16.2 1.0
C A:CYS423 4.8 15.8 1.0
C23 A:HC9602 4.9 21.9 1.0

Iron binding site 2 out of 6 in 3n9z

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Iron binding site 2 out of 6 in the Crystal Structure of Human CYP11A1 in Complex with 22- Hydroxycholesterol


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 22- Hydroxycholesterol within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Fe601

b:14.9
occ:1.00
 FE B:HEM601 0.0 14.9 1.0
NA B:HEM601 2.1 14.2 1.0
NB B:HEM601 2.1 14.1 1.0
NC B:HEM601 2.1 14.7 1.0
ND B:HEM601 2.1 14.9 1.0
SG B:CYS423 2.4 14.6 1.0
O2 B:HC9602 2.5 19.1 1.0
C4A B:HEM601 3.1 12.8 1.0
C4C B:HEM601 3.1 15.2 1.0
C1B B:HEM601 3.1 13.4 1.0
C1D B:HEM601 3.1 15.5 1.0
C1C B:HEM601 3.1 14.9 1.0
C1A B:HEM601 3.1 14.3 1.0
C4B B:HEM601 3.1 14.1 1.0
C4D B:HEM601 3.1 15.3 1.0
CHB B:HEM601 3.4 13.5 1.0
CHD B:HEM601 3.4 15.3 1.0
CHA B:HEM601 3.5 14.7 1.0
CHC B:HEM601 3.5 14.2 1.0
CB B:CYS423 3.5 13.5 1.0
C22 B:HC9602 3.7 18.5 1.0
CA B:CYS423 4.1 14.0 1.0
O B:HOH518 4.2 27.8 1.0
C20 B:HC9602 4.3 16.5 1.0
C3A B:HEM601 4.3 13.4 1.0
C3C B:HEM601 4.3 14.2 1.0
C2C B:HEM601 4.3 14.3 1.0
C2A B:HEM601 4.3 14.5 1.0
C2B B:HEM601 4.3 13.1 1.0
C3B B:HEM601 4.3 13.5 1.0
C2D B:HEM601 4.3 15.7 1.0
C3D B:HEM601 4.3 15.8 1.0
N B:LEU424 4.7 14.5 1.0
N B:GLY425 4.7 14.7 1.0
C B:CYS423 4.8 14.1 1.0
C23 B:HC9602 4.9 20.7 1.0

Iron binding site 3 out of 6 in 3n9z

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Iron binding site 3 out of 6 in the Crystal Structure of Human CYP11A1 in Complex with 22- Hydroxycholesterol


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 22- Hydroxycholesterol within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Fe150

b:59.7
occ:1.00
 FE1 C:FES150 0.0 59.7 1.0
SG C:CYS46 2.2 59.5 1.0
S1 C:FES150 2.2 60.1 1.0
S2 C:FES150 2.2 61.0 1.0
SG C:CYS52 2.5 64.5 1.0
FE2 C:FES150 3.1 61.0 1.0
CB C:CYS46 3.2 60.3 1.0
N C:CYS52 3.5 64.7 1.0
CB C:CYS52 3.6 65.0 1.0
N C:CYS46 3.9 60.4 1.0
CA C:CYS52 3.9 65.1 1.0
CA C:CYS46 4.0 60.3 1.0
N C:ALA51 4.1 63.4 1.0
C C:CYS52 4.1 65.6 1.0
N C:GLU47 4.2 60.5 1.0
O C:CYS52 4.3 65.8 1.0
C C:ALA51 4.3 64.3 1.0
C C:CYS46 4.3 60.3 1.0
N C:GLY48 4.4 60.6 1.0
N C:SER53 4.6 66.0 1.0
N C:LEU50 4.6 62.1 1.0
OG1 C:THR54 4.7 67.3 1.0
SG C:CYS55 4.7 68.0 1.0
CA C:ALA51 4.7 63.9 1.0
N C:THR49 4.8 61.3 1.0
SG C:CYS92 4.8 72.9 1.0
N C:ALA45 4.8 60.9 1.0
CA C:LEU50 4.9 62.5 1.0
C C:LEU50 4.9 62.9 1.0
C C:GLY44 4.9 61.0 1.0
CA C:GLY44 5.0 61.0 1.0

Iron binding site 4 out of 6 in 3n9z

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Iron binding site 4 out of 6 in the Crystal Structure of Human CYP11A1 in Complex with 22- Hydroxycholesterol


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 22- Hydroxycholesterol within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Fe150

b:61.0
occ:1.00
 FE2 C:FES150 0.0 61.0 1.0
S2 C:FES150 2.2 61.0 1.0
S1 C:FES150 2.2 60.1 1.0
SG C:CYS92 2.4 72.9 1.0
SG C:CYS55 2.4 68.0 1.0
FE1 C:FES150 3.1 59.7 1.0
CB C:CYS92 3.2 73.6 1.0
CB C:CYS55 3.6 68.0 1.0
N C:CYS92 4.1 73.9 1.0
CA C:CYS92 4.2 73.6 1.0
CA C:GLY48 4.5 61.0 1.0
N C:GLY48 4.6 60.6 1.0
SG C:CYS46 4.6 59.5 1.0
N C:LEU50 4.7 62.1 1.0
CA C:CYS55 4.8 68.0 1.0
N C:CYS55 4.9 67.8 1.0
CB C:LEU90 4.9 74.7 1.0
C C:CYS92 4.9 73.5 1.0
SG C:CYS52 4.9 64.5 1.0
CA C:LEU50 4.9 62.5 1.0

Iron binding site 5 out of 6 in 3n9z

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Iron binding site 5 out of 6 in the Crystal Structure of Human CYP11A1 in Complex with 22- Hydroxycholesterol


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 22- Hydroxycholesterol within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Fe151

b:61.3
occ:1.00
 FE1 D:FES151 0.0 61.3 1.0
SG D:CYS46 2.2 63.2 1.0
S1 D:FES151 2.2 61.9 1.0
S2 D:FES151 2.2 62.6 1.0
SG D:CYS52 2.5 67.9 1.0
FE2 D:FES151 3.1 63.4 1.0
CB D:CYS46 3.3 64.2 1.0
N D:CYS52 3.5 68.5 1.0
CB D:CYS52 3.7 68.8 1.0
N D:CYS46 3.8 64.4 1.0
CA D:CYS52 3.9 68.8 1.0
N D:ALA51 4.0 67.5 1.0
CA D:CYS46 4.0 64.2 1.0
C D:CYS52 4.1 69.2 1.0
O D:CYS52 4.2 69.4 1.0
C D:ALA51 4.3 68.2 1.0
C D:CYS46 4.4 64.5 1.0
SG D:CYS92 4.4 71.5 1.0
N D:GLU47 4.4 64.7 1.0
N D:LEU50 4.5 66.7 1.0
N D:GLY48 4.5 65.2 1.0
N D:SER53 4.7 69.6 1.0
CA D:LEU50 4.7 67.0 1.0
CA D:ALA51 4.7 67.8 1.0
SG D:CYS55 4.8 72.6 1.0
N D:THR49 4.8 66.0 1.0
OG1 D:THR54 4.8 71.1 1.0
C D:LEU50 4.8 67.2 1.0
N D:ALA45 4.8 64.3 1.0
C D:GLY44 4.9 64.3 1.0

Iron binding site 6 out of 6 in 3n9z

Go back to Iron Binding Sites List in 3n9z
Iron binding site 6 out of 6 in the Crystal Structure of Human CYP11A1 in Complex with 22- Hydroxycholesterol


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 22- Hydroxycholesterol within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Fe151

b:63.4
occ:1.00
 FE2 D:FES151 0.0 63.4 1.0
SG D:CYS55 2.2 72.6 1.0
S2 D:FES151 2.2 62.6 1.0
S1 D:FES151 2.2 61.9 1.0
SG D:CYS92 2.3 71.5 1.0
FE1 D:FES151 3.1 61.3 1.0
CB D:CYS55 3.3 72.2 1.0
CB D:CYS92 3.3 72.1 1.0
CA D:CYS92 4.1 72.0 1.0
N D:CYS92 4.1 72.2 1.0
CA D:CYS55 4.5 72.2 1.0
N D:CYS55 4.6 71.8 1.0
SG D:CYS46 4.8 63.2 1.0
CA D:GLY48 4.8 65.5 1.0
CB D:LEU90 4.9 72.6 1.0
SG D:CYS52 4.9 67.9 1.0
N D:GLY48 4.9 65.2 1.0
N D:LEU50 5.0 66.7 1.0
CD2 D:LEU90 5.0 72.7 1.0
C D:GLY91 5.0 72.2 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: Sun Aug 4 16:21:55 2024

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