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Iron in PDB 4egm: The X-Ray Crystal Structure of CYP199A4 in Complex with 4-Ethylbenzoic Acid

Protein crystallography data

The structure of The X-Ray Crystal Structure of CYP199A4 in Complex with 4-Ethylbenzoic Acid, PDB code: 4egm was solved by W.Zhou, S.G.Bell, W.Yang, R.M.Zhou, A.B.H.Tan, L.-L.Wong, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 41.57 / 2.91
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 106.864, 143.279, 172.513, 90.00, 90.00, 90.00
R / Rfree (%) 18.2 / 24.9

Other elements in 4egm:

The structure of The X-Ray Crystal Structure of CYP199A4 in Complex with 4-Ethylbenzoic Acid also contains other interesting chemical elements:

Chlorine (Cl) 4 atoms

Iron Binding Sites:

The binding sites of Iron atom in the The X-Ray Crystal Structure of CYP199A4 in Complex with 4-Ethylbenzoic Acid (pdb code 4egm). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total 4 binding sites of Iron where determined in the The X-Ray Crystal Structure of CYP199A4 in Complex with 4-Ethylbenzoic Acid, PDB code: 4egm:
Jump to Iron binding site number: 1; 2; 3; 4;

Iron binding site 1 out of 4 in 4egm

Go back to Iron Binding Sites List in 4egm
Iron binding site 1 out of 4 in the The X-Ray Crystal Structure of CYP199A4 in Complex with 4-Ethylbenzoic Acid


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of The X-Ray Crystal Structure of CYP199A4 in Complex with 4-Ethylbenzoic Acid within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Fe501

b:29.8
occ:1.00
FE A:HEM501 0.0 29.8 1.0
NB A:HEM501 2.0 29.5 1.0
NA A:HEM501 2.0 28.2 1.0
NC A:HEM501 2.1 30.4 1.0
ND A:HEM501 2.1 27.6 1.0
SG A:CYS358 2.2 23.6 1.0
C1B A:HEM501 3.0 30.0 1.0
C4B A:HEM501 3.0 27.7 1.0
C4A A:HEM501 3.0 27.7 1.0
C1D A:HEM501 3.0 27.3 1.0
C4D A:HEM501 3.1 26.8 1.0
C1A A:HEM501 3.1 27.2 1.0
C4C A:HEM501 3.1 30.6 1.0
C1C A:HEM501 3.1 30.0 1.0
CHB A:HEM501 3.3 28.4 1.0
CHD A:HEM501 3.4 28.7 1.0
CHA A:HEM501 3.4 27.5 1.0
CHC A:HEM501 3.4 28.2 1.0
CB A:CYS358 3.4 27.1 1.0
C9 A:EGM502 3.5 26.7 1.0
CA A:CYS358 4.2 27.1 1.0
C3B A:HEM501 4.2 27.8 1.0
C2B A:HEM501 4.2 28.9 1.0
C3A A:HEM501 4.3 25.9 1.0
C2D A:HEM501 4.3 27.6 1.0
C3D A:HEM501 4.3 26.7 1.0
C2A A:HEM501 4.3 25.7 1.0
C3C A:HEM501 4.3 31.4 1.0
C2C A:HEM501 4.3 31.8 1.0
CB A:ALA248 4.8 25.6 1.0
N A:GLY360 4.8 32.1 1.0
C8 A:EGM502 4.8 25.0 1.0
O A:ALA248 4.9 25.8 1.0
C A:CYS358 5.0 28.2 1.0

Iron binding site 2 out of 4 in 4egm

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Iron binding site 2 out of 4 in the The X-Ray Crystal Structure of CYP199A4 in Complex with 4-Ethylbenzoic Acid


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 2 of The X-Ray Crystal Structure of CYP199A4 in Complex with 4-Ethylbenzoic Acid within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Fe501

b:27.1
occ:1.00
FE B:HEM501 0.0 27.1 1.0
NB B:HEM501 2.0 22.5 1.0
ND B:HEM501 2.0 23.2 1.0
NA B:HEM501 2.1 24.2 1.0
NC B:HEM501 2.1 25.2 1.0
SG B:CYS358 2.3 26.1 1.0
C1B B:HEM501 3.0 22.9 1.0
C1D B:HEM501 3.0 23.6 1.0
C4C B:HEM501 3.0 25.2 1.0
C4B B:HEM501 3.0 21.4 1.0
C4D B:HEM501 3.1 22.4 1.0
C4A B:HEM501 3.1 23.1 1.0
C1A B:HEM501 3.1 23.1 1.0
C1C B:HEM501 3.1 22.8 1.0
CHD B:HEM501 3.3 25.4 1.0
CB B:CYS358 3.3 27.3 1.0
CHB B:HEM501 3.4 22.2 1.0
CHA B:HEM501 3.4 24.4 1.0
CHC B:HEM501 3.5 20.5 1.0
C9 B:EGM502 3.6 19.0 1.0
CA B:CYS358 4.0 27.3 1.0
C2B B:HEM501 4.2 22.5 1.0
C3B B:HEM501 4.2 21.3 1.0
C2D B:HEM501 4.2 20.4 1.0
C3C B:HEM501 4.3 24.4 1.0
C3D B:HEM501 4.3 20.8 1.0
C3A B:HEM501 4.3 22.1 1.0
C2A B:HEM501 4.3 22.7 1.0
C2C B:HEM501 4.3 23.6 1.0
CB B:ALA248 4.8 27.1 1.0
C B:CYS358 4.8 27.6 1.0
N B:GLY360 4.8 29.1 1.0
O B:ALA248 5.0 28.7 1.0
N B:VAL359 5.0 27.6 1.0

Iron binding site 3 out of 4 in 4egm

Go back to Iron Binding Sites List in 4egm
Iron binding site 3 out of 4 in the The X-Ray Crystal Structure of CYP199A4 in Complex with 4-Ethylbenzoic Acid


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 3 of The X-Ray Crystal Structure of CYP199A4 in Complex with 4-Ethylbenzoic Acid within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Fe501

b:30.2
occ:1.00
FE C:HEM501 0.0 30.2 1.0
ND C:HEM501 2.0 26.6 1.0
NB C:HEM501 2.0 26.8 1.0
NA C:HEM501 2.1 24.9 1.0
NC C:HEM501 2.1 25.3 1.0
SG C:CYS358 2.3 35.5 1.0
C4B C:HEM501 3.0 26.2 1.0
C4D C:HEM501 3.0 27.7 1.0
C1A C:HEM501 3.0 24.1 1.0
C1D C:HEM501 3.0 26.5 1.0
C1C C:HEM501 3.1 25.5 1.0
C1B C:HEM501 3.1 27.7 1.0
C4C C:HEM501 3.1 24.8 1.0
C4A C:HEM501 3.1 25.1 1.0
CB C:CYS358 3.2 33.6 1.0
CHC C:HEM501 3.3 25.5 1.0
CHA C:HEM501 3.3 26.0 1.0
CHD C:HEM501 3.4 25.4 1.0
CHB C:HEM501 3.5 25.9 1.0
C9 C:EGM502 3.6 23.2 1.0
CA C:CYS358 4.0 33.7 1.0
C3B C:HEM501 4.2 26.4 1.0
C2B C:HEM501 4.2 26.2 1.0
C3D C:HEM501 4.3 29.3 1.0
C2D C:HEM501 4.3 26.7 1.0
C3C C:HEM501 4.3 25.6 1.0
C2A C:HEM501 4.3 22.9 1.0
C2C C:HEM501 4.3 25.2 1.0
C3A C:HEM501 4.3 23.7 1.0
C C:CYS358 4.7 34.0 1.0
CB C:ALA248 4.8 30.6 1.0
N C:GLY360 4.8 33.2 1.0
N C:VAL359 4.9 33.6 1.0
O C:ALA248 4.9 31.7 1.0

Iron binding site 4 out of 4 in 4egm

Go back to Iron Binding Sites List in 4egm
Iron binding site 4 out of 4 in the The X-Ray Crystal Structure of CYP199A4 in Complex with 4-Ethylbenzoic Acid


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 4 of The X-Ray Crystal Structure of CYP199A4 in Complex with 4-Ethylbenzoic Acid within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Fe501

b:33.2
occ:1.00
FE D:HEM501 0.0 33.2 1.0
ND D:HEM501 2.0 30.5 1.0
NA D:HEM501 2.0 30.4 1.0
NB D:HEM501 2.0 32.0 1.0
NC D:HEM501 2.1 32.9 1.0
SG D:CYS358 2.2 31.3 1.0
C1D D:HEM501 3.0 30.6 1.0
C4D D:HEM501 3.0 29.6 1.0
C4A D:HEM501 3.0 30.8 1.0
C1A D:HEM501 3.0 28.8 1.0
C1B D:HEM501 3.0 30.1 1.0
C4B D:HEM501 3.1 31.2 1.0
C4C D:HEM501 3.1 33.2 1.0
C1C D:HEM501 3.2 32.2 1.0
C9 D:EGM502 3.2 21.5 1.0
CB D:CYS358 3.3 31.6 1.0
CHA D:HEM501 3.4 29.1 1.0
CHB D:HEM501 3.4 30.2 1.0
CHD D:HEM501 3.4 31.8 1.0
CHC D:HEM501 3.5 30.7 1.0
CA D:CYS358 3.9 31.5 1.0
C3A D:HEM501 4.2 28.8 1.0
C3D D:HEM501 4.2 29.3 1.0
C2D D:HEM501 4.2 29.5 1.0
C2A D:HEM501 4.2 28.7 1.0
C3B D:HEM501 4.3 29.9 1.0
C2B D:HEM501 4.3 29.4 1.0
C3C D:HEM501 4.4 33.2 1.0
C2C D:HEM501 4.4 32.9 1.0
C D:CYS358 4.7 31.6 1.0
C8 D:EGM502 4.7 20.3 1.0
CB D:ALA248 4.7 31.9 1.0
N D:GLY360 4.8 33.5 1.0
N D:VAL359 4.9 31.9 1.0

Reference:

S.G.Bell, R.M.Zhou, W.Yang, A.B.H.Tan, A.S.Gentleman, L.-L.Wong, W.Zhou. Investigation of the Substrate Range of CYP199A4: Modification of the Partition Between Hydroxylation and Desaturation Activities By Substrate and Protein Engineering Chemistry V. 18 16677 2012.
ISSN: ISSN 0947-6539
PubMed: 23135838
DOI: 10.1002/CHEM.201202776
Page generated: Mon Aug 5 01:31:58 2024

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