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Iron in PDB 4do1: The Crystal Structures of 4-Methoxybenzoate Bound CYP199A4

Protein crystallography data

The structure of The Crystal Structures of 4-Methoxybenzoate Bound CYP199A4, PDB code: 4do1 was solved by W.Zhou, S.G.Bell, W.Yang, A.B.H.Tan, R.Zhou, E.O.D.Johnson, A.Zhang, Z.Rao, L.-L.Wong, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 43.67 / 2.00
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 107.021, 143.479, 172.768, 90.00, 90.00, 90.00
R / Rfree (%) 15.4 / 18.9

Other elements in 4do1:

The structure of The Crystal Structures of 4-Methoxybenzoate Bound CYP199A4 also contains other interesting chemical elements:

Chlorine (Cl) 4 atoms

Iron Binding Sites:

The binding sites of Iron atom in the The Crystal Structures of 4-Methoxybenzoate Bound CYP199A4 (pdb code 4do1). 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 Crystal Structures of 4-Methoxybenzoate Bound CYP199A4, PDB code: 4do1:
Jump to Iron binding site number: 1; 2; 3; 4;

Iron binding site 1 out of 4 in 4do1

Go back to Iron Binding Sites List in 4do1
Iron binding site 1 out of 4 in the The Crystal Structures of 4-Methoxybenzoate Bound CYP199A4


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of The Crystal Structures of 4-Methoxybenzoate Bound CYP199A4 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Fe501

b:12.7
occ:1.00
FE A:HEM501 0.0 12.7 1.0
NB A:HEM501 2.0 12.2 1.0
NC A:HEM501 2.1 12.5 1.0
ND A:HEM501 2.1 14.7 1.0
NA A:HEM501 2.1 10.4 1.0
SG A:CYS358 2.4 15.2 1.0
C1C A:HEM501 3.0 15.2 1.0
C4B A:HEM501 3.1 16.4 1.0
C4C A:HEM501 3.1 11.5 1.0
C1B A:HEM501 3.1 15.1 1.0
C4D A:HEM501 3.1 14.2 1.0
C1D A:HEM501 3.1 14.7 1.0
C4A A:HEM501 3.1 15.2 1.0
C1A A:HEM501 3.1 12.5 1.0
CB A:CYS358 3.3 13.2 1.0
CHC A:HEM501 3.4 14.9 1.0
CHA A:HEM501 3.5 12.3 1.0
CHB A:HEM501 3.5 12.3 1.0
CHD A:HEM501 3.5 11.8 1.0
CA A:CYS358 4.0 13.5 1.0
C8 A:ANN502 4.1 14.8 1.0
C2C A:HEM501 4.3 13.8 1.0
C3C A:HEM501 4.3 14.6 1.0
C3B A:HEM501 4.3 13.2 1.0
C2B A:HEM501 4.3 13.5 1.0
C3D A:HEM501 4.3 12.5 1.0
C2D A:HEM501 4.3 11.2 1.0
C2A A:HEM501 4.4 10.9 1.0
C3A A:HEM501 4.4 12.9 1.0
C A:CYS358 4.7 14.4 1.0
N A:GLY360 4.7 12.6 1.0
CB A:ALA248 4.8 18.3 1.0
N A:VAL359 4.9 12.8 1.0

Iron binding site 2 out of 4 in 4do1

Go back to Iron Binding Sites List in 4do1
Iron binding site 2 out of 4 in the The Crystal Structures of 4-Methoxybenzoate Bound CYP199A4


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 2 of The Crystal Structures of 4-Methoxybenzoate Bound CYP199A4 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Fe501

b:13.3
occ:1.00
FE B:HEM501 0.0 13.3 1.0
NB B:HEM501 2.0 13.5 1.0
ND B:HEM501 2.0 14.9 1.0
NA B:HEM501 2.1 12.8 1.0
NC B:HEM501 2.1 12.4 1.0
SG B:CYS358 2.4 16.7 1.0
C1D B:HEM501 3.0 15.5 1.0
C4C B:HEM501 3.0 12.0 1.0
C1B B:HEM501 3.1 13.2 1.0
C4B B:HEM501 3.1 15.5 1.0
C4D B:HEM501 3.1 14.4 1.0
C4A B:HEM501 3.1 13.3 1.0
C1A B:HEM501 3.1 13.6 1.0
C1C B:HEM501 3.2 14.1 1.0
CB B:CYS358 3.3 13.3 1.0
CHD B:HEM501 3.4 12.8 1.0
CHA B:HEM501 3.4 13.9 1.0
CHB B:HEM501 3.4 13.2 1.0
CHC B:HEM501 3.5 13.3 1.0
CA B:CYS358 4.0 15.0 1.0
C8 B:ANN502 4.0 13.9 1.0
C3B B:HEM501 4.3 12.2 1.0
C2B B:HEM501 4.3 11.7 1.0
C3C B:HEM501 4.3 14.2 1.0
C2D B:HEM501 4.3 11.3 1.0
C3D B:HEM501 4.3 12.4 1.0
C2C B:HEM501 4.3 12.8 1.0
C2A B:HEM501 4.4 11.6 1.0
C3A B:HEM501 4.4 11.2 1.0
C B:CYS358 4.7 16.6 1.0
N B:GLY360 4.7 12.1 1.0
N B:VAL359 4.9 15.1 1.0
CB B:ALA248 4.9 18.4 1.0

Iron binding site 3 out of 4 in 4do1

Go back to Iron Binding Sites List in 4do1
Iron binding site 3 out of 4 in the The Crystal Structures of 4-Methoxybenzoate Bound CYP199A4


Mono view


Stereo pair view

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

b:14.4
occ:1.00
FE C:HEM501 0.0 14.4 1.0
ND C:HEM501 2.0 16.5 1.0
NA C:HEM501 2.1 15.5 1.0
NB C:HEM501 2.1 15.5 1.0
NC C:HEM501 2.1 15.5 1.0
SG C:CYS358 2.4 15.8 1.0
C4D C:HEM501 3.0 14.9 1.0
C1D C:HEM501 3.1 18.0 1.0
C4C C:HEM501 3.1 11.4 1.0
C1B C:HEM501 3.1 16.0 1.0
C4A C:HEM501 3.1 14.1 1.0
C1A C:HEM501 3.1 12.7 1.0
C4B C:HEM501 3.1 18.4 1.0
C1C C:HEM501 3.1 15.2 1.0
CB C:CYS358 3.4 14.0 1.0
CHA C:HEM501 3.4 12.3 1.0
CHD C:HEM501 3.4 13.2 1.0
CHB C:HEM501 3.4 14.4 1.0
CHC C:HEM501 3.4 14.3 1.0
CA C:CYS358 3.9 14.3 1.0
C8 C:ANN502 3.9 13.4 1.0
C3C C:HEM501 4.3 14.5 1.0
C2B C:HEM501 4.3 14.6 1.0
C2A C:HEM501 4.3 10.3 1.0
C3D C:HEM501 4.3 13.9 1.0
C3A C:HEM501 4.3 13.2 1.0
C3B C:HEM501 4.3 13.7 1.0
C2C C:HEM501 4.3 15.0 1.0
C2D C:HEM501 4.3 14.9 1.0
C C:CYS358 4.7 15.0 1.0
N C:GLY360 4.7 15.1 1.0
N C:VAL359 4.8 14.4 1.0
CB C:ALA248 4.9 15.7 1.0

Iron binding site 4 out of 4 in 4do1

Go back to Iron Binding Sites List in 4do1
Iron binding site 4 out of 4 in the The Crystal Structures of 4-Methoxybenzoate Bound CYP199A4


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 4 of The Crystal Structures of 4-Methoxybenzoate Bound CYP199A4 within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Fe501

b:16.1
occ:1.00
FE D:HEM501 0.0 16.1 1.0
ND D:HEM501 2.1 18.1 1.0
NA D:HEM501 2.1 16.6 1.0
NC D:HEM501 2.1 16.6 1.0
NB D:HEM501 2.1 17.1 1.0
SG D:CYS358 2.3 17.8 1.0
C4B D:HEM501 3.1 17.1 1.0
C4D D:HEM501 3.1 15.6 1.0
C1B D:HEM501 3.1 16.8 1.0
C1A D:HEM501 3.1 16.5 1.0
C1C D:HEM501 3.1 17.0 1.0
C1D D:HEM501 3.1 15.4 1.0
C4C D:HEM501 3.1 17.6 1.0
C4A D:HEM501 3.1 19.8 1.0
CB D:CYS358 3.3 16.1 1.0
CHA D:HEM501 3.4 16.4 1.0
CHB D:HEM501 3.4 17.1 1.0
CHC D:HEM501 3.4 18.6 1.0
CHD D:HEM501 3.5 14.2 1.0
C8 D:ANN502 3.9 16.0 1.0
CA D:CYS358 3.9 16.9 1.0
C3B D:HEM501 4.3 16.4 1.0
C2B D:HEM501 4.3 16.8 1.0
C2C D:HEM501 4.3 16.9 1.0
C3C D:HEM501 4.3 18.8 1.0
C2A D:HEM501 4.3 15.6 1.0
C3A D:HEM501 4.4 17.9 1.0
C3D D:HEM501 4.4 13.4 1.0
C2D D:HEM501 4.4 16.6 1.0
C D:CYS358 4.7 15.8 1.0
N D:GLY360 4.7 17.4 1.0
N D:VAL359 4.8 15.9 1.0
CB D:ALA248 4.9 22.1 1.0

Reference:

S.G.Bell, W.Yang, A.B.H.Tan, R.Zhou, E.O.D.Johnson, A.Zhang, W.Zhou, Z.Rao, L.-L.Wong. The Crystal Structures of 4-Methoxybenzoate Bound CYP199A2 and CYP199A4: Structural Changes on Substrate Binding and the Identification of An Anion Binding Site Dalton Trans V. 41 8703 2012.
ISSN: ISSN 1477-9226
PubMed: 22695988
DOI: 10.1039/C2DT30783A
Page generated: Sun Dec 13 15:32:10 2020

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