Atomistry » Iron » PDB 3n5s-3na0 » 3na0
Atomistry »
  Iron »
    PDB 3n5s-3na0 »
      3na0 »

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: Sun Dec 13 15:13:55 2020

Last articles

Zn in 8WB0
Zn in 8WAX
Zn in 8WAU
Zn in 8WAZ
Zn in 8WAY
Zn in 8WAV
Zn in 8WAW
Zn in 8WAT
Zn in 8W7M
Zn in 8WD3
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy