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Iron in PDB 1q4g: 2.0 Angstrom Crystal Structure of Ovine Prostaglandin H2 Synthase-1, in Complex with Alpha-Methyl-4-Biphenylacetic Acid

Enzymatic activity of 2.0 Angstrom Crystal Structure of Ovine Prostaglandin H2 Synthase-1, in Complex with Alpha-Methyl-4-Biphenylacetic Acid

All present enzymatic activity of 2.0 Angstrom Crystal Structure of Ovine Prostaglandin H2 Synthase-1, in Complex with Alpha-Methyl-4-Biphenylacetic Acid:
1.14.99.1;

Protein crystallography data

The structure of 2.0 Angstrom Crystal Structure of Ovine Prostaglandin H2 Synthase-1, in Complex with Alpha-Methyl-4-Biphenylacetic Acid, PDB code: 1q4g was solved by K.Gupta, B.S.Selinksy, C.J.Kaub, A.K.Katz, P.J.Loll, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 43.68 / 2.00
Space group I 2 2 2
Cell size a, b, c (Å), α, β, γ (°) 98.147, 203.859, 223.599, 90.00, 90.00, 90.00
R / Rfree (%) 21.7 / 23.1

Iron Binding Sites:

The binding sites of Iron atom in the 2.0 Angstrom Crystal Structure of Ovine Prostaglandin H2 Synthase-1, in Complex with Alpha-Methyl-4-Biphenylacetic Acid (pdb code 1q4g). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total 4 binding sites of Iron where determined in the 2.0 Angstrom Crystal Structure of Ovine Prostaglandin H2 Synthase-1, in Complex with Alpha-Methyl-4-Biphenylacetic Acid, PDB code: 1q4g:
Jump to Iron binding site number: 1; 2; 3; 4;

Iron binding site 1 out of 4 in 1q4g

Go back to Iron Binding Sites List in 1q4g
Iron binding site 1 out of 4 in the 2.0 Angstrom Crystal Structure of Ovine Prostaglandin H2 Synthase-1, in Complex with Alpha-Methyl-4-Biphenylacetic Acid


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of 2.0 Angstrom Crystal Structure of Ovine Prostaglandin H2 Synthase-1, in Complex with Alpha-Methyl-4-Biphenylacetic Acid within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Fe801

b:42.2
occ:0.50
 FE A:HEM801 0.0 42.2 0.5
FE A:HEM801 0.0 41.0 0.5
NB A:HEM801 2.1 42.6 0.5
NB A:HEM801 2.1 41.4 0.5
ND A:HEM801 2.1 41.3 0.5
NC A:HEM801 2.1 41.2 0.5
NC A:HEM801 2.1 42.4 0.5
ND A:HEM801 2.1 42.5 0.5
NA A:HEM801 2.2 43.0 0.5
NA A:HEM801 2.2 41.7 0.5
NE2 A:HIS388 2.4 39.8 1.0
O1 A:GOL759 3.1 77.1 1.0
C4B A:HEM801 3.1 41.4 0.5
CD2 A:HIS388 3.1 38.7 1.0
C1C A:HEM801 3.1 41.2 0.5
C4B A:HEM801 3.1 42.6 0.5
C1B A:HEM801 3.1 43.0 0.5
C1B A:HEM801 3.1 41.8 0.5
CHC A:HEM801 3.1 41.0 0.5
C1C A:HEM801 3.1 42.4 0.5
CHB A:HEM801 3.1 43.0 0.5
C4C A:HEM801 3.1 41.3 0.5
C4C A:HEM801 3.2 42.5 0.5
CHA A:HEM801 3.2 41.4 0.5
C1D A:HEM801 3.2 42.4 0.5
CHB A:HEM801 3.2 41.8 0.5
C1D A:HEM801 3.2 41.2 0.5
CHD A:HEM801 3.2 42.4 0.5
C4A A:HEM801 3.2 43.3 0.5
CHD A:HEM801 3.2 41.1 0.5
C4D A:HEM801 3.2 41.0 0.5
C4D A:HEM801 3.2 42.3 0.5
CHC A:HEM801 3.2 42.2 0.5
C1A A:HEM801 3.2 42.0 0.5
C4A A:HEM801 3.2 42.0 0.5
C1A A:HEM801 3.2 43.4 0.5
CHA A:HEM801 3.3 42.8 0.5
CE1 A:HIS388 3.4 38.7 1.0
CG A:HIS388 4.3 38.0 1.0
C3B A:HEM801 4.3 41.8 0.5
C3B A:HEM801 4.3 43.0 0.5
C2C A:HEM801 4.4 41.4 0.5
C3C A:HEM801 4.4 41.3 0.5
OE1 A:GLN203 4.4 43.0 1.0
C3C A:HEM801 4.4 42.5 0.5
C2C A:HEM801 4.4 42.6 0.5
ND1 A:HIS388 4.4 38.2 1.0
C3D A:HEM801 4.4 42.1 0.5
C2B A:HEM801 4.4 41.9 0.5
C2B A:HEM801 4.4 43.0 0.5
C3D A:HEM801 4.4 40.8 0.5
C2A A:HEM801 4.5 44.5 0.5
C2D A:HEM801 4.5 42.2 0.5
C2A A:HEM801 4.5 43.0 0.5
C2D A:HEM801 4.5 41.0 0.5
C3A A:HEM801 4.5 44.2 0.5
C3A A:HEM801 4.5 42.8 0.5
C1 A:GOL759 4.6 77.6 1.0
CE1 A:HIS207 4.7 42.0 1.0
CG1 A:VAL447 4.8 38.2 1.0
NE2 A:HIS207 4.9 41.8 1.0
CD A:GLN203 5.0 41.2 1.0

Iron binding site 2 out of 4 in 1q4g

Go back to Iron Binding Sites List in 1q4g
Iron binding site 2 out of 4 in the 2.0 Angstrom Crystal Structure of Ovine Prostaglandin H2 Synthase-1, in Complex with Alpha-Methyl-4-Biphenylacetic Acid


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 2 of 2.0 Angstrom Crystal Structure of Ovine Prostaglandin H2 Synthase-1, in Complex with Alpha-Methyl-4-Biphenylacetic Acid within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Fe801

b:41.0
occ:0.50
 FE A:HEM801 0.0 42.2 0.5
FE A:HEM801 0.0 41.0 0.5
NB A:HEM801 2.1 42.6 0.5
NB A:HEM801 2.1 41.4 0.5
ND A:HEM801 2.1 41.3 0.5
NC A:HEM801 2.1 41.2 0.5
NC A:HEM801 2.1 42.4 0.5
ND A:HEM801 2.1 42.5 0.5
NA A:HEM801 2.2 43.0 0.5
NA A:HEM801 2.2 41.7 0.5
NE2 A:HIS388 2.4 39.8 1.0
O1 A:GOL759 3.1 77.1 1.0
C4B A:HEM801 3.1 41.4 0.5
CD2 A:HIS388 3.1 38.7 1.0
C1C A:HEM801 3.1 41.2 0.5
C4B A:HEM801 3.1 42.6 0.5
C1B A:HEM801 3.1 43.0 0.5
C1B A:HEM801 3.1 41.8 0.5
CHC A:HEM801 3.1 41.0 0.5
C1C A:HEM801 3.1 42.4 0.5
CHB A:HEM801 3.1 43.0 0.5
C4C A:HEM801 3.1 41.3 0.5
C4C A:HEM801 3.2 42.5 0.5
CHA A:HEM801 3.2 41.4 0.5
C1D A:HEM801 3.2 42.4 0.5
CHB A:HEM801 3.2 41.8 0.5
C1D A:HEM801 3.2 41.2 0.5
CHD A:HEM801 3.2 42.4 0.5
C4A A:HEM801 3.2 43.3 0.5
CHD A:HEM801 3.2 41.1 0.5
C4D A:HEM801 3.2 41.0 0.5
C4D A:HEM801 3.2 42.3 0.5
CHC A:HEM801 3.2 42.2 0.5
C1A A:HEM801 3.2 42.0 0.5
C4A A:HEM801 3.2 42.0 0.5
C1A A:HEM801 3.2 43.4 0.5
CHA A:HEM801 3.3 42.8 0.5
CE1 A:HIS388 3.4 38.7 1.0
CG A:HIS388 4.3 38.0 1.0
C3B A:HEM801 4.3 41.8 0.5
C3B A:HEM801 4.3 43.0 0.5
C2C A:HEM801 4.4 41.4 0.5
C3C A:HEM801 4.4 41.3 0.5
OE1 A:GLN203 4.4 43.0 1.0
C3C A:HEM801 4.4 42.5 0.5
C2C A:HEM801 4.4 42.6 0.5
ND1 A:HIS388 4.4 38.2 1.0
C3D A:HEM801 4.4 42.1 0.5
C2B A:HEM801 4.4 41.9 0.5
C2B A:HEM801 4.4 43.0 0.5
C3D A:HEM801 4.4 40.8 0.5
C2A A:HEM801 4.5 44.5 0.5
C2D A:HEM801 4.5 42.2 0.5
C2A A:HEM801 4.5 43.0 0.5
C2D A:HEM801 4.5 41.0 0.5
C3A A:HEM801 4.5 44.2 0.5
C3A A:HEM801 4.5 42.8 0.5
C1 A:GOL759 4.6 77.6 1.0
CE1 A:HIS207 4.7 42.0 1.0
CG1 A:VAL447 4.8 38.2 1.0
NE2 A:HIS207 4.9 41.8 1.0
CD A:GLN203 5.0 41.2 1.0

Iron binding site 3 out of 4 in 1q4g

Go back to Iron Binding Sites List in 1q4g
Iron binding site 3 out of 4 in the 2.0 Angstrom Crystal Structure of Ovine Prostaglandin H2 Synthase-1, in Complex with Alpha-Methyl-4-Biphenylacetic Acid


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 3 of 2.0 Angstrom Crystal Structure of Ovine Prostaglandin H2 Synthase-1, in Complex with Alpha-Methyl-4-Biphenylacetic Acid within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Fe1601

b:40.4
occ:0.50
 FE B:HEM1601 0.0 40.8 0.5
FE B:HEM1601 0.0 40.4 0.5
NA B:HEM1601 2.0 41.8 0.5
NA B:HEM1601 2.1 42.1 0.5
NB B:HEM1601 2.1 41.0 0.5
NB B:HEM1601 2.1 41.5 0.5
ND B:HEM1601 2.1 41.6 0.5
NC B:HEM1601 2.1 41.3 0.5
ND B:HEM1601 2.2 41.4 0.5
NC B:HEM1601 2.2 41.0 0.5
NE2 B:HIS388 2.4 40.4 1.0
C4A B:HEM1601 3.1 42.3 0.5
C1A B:HEM1601 3.1 42.6 0.5
C1B B:HEM1601 3.1 41.3 0.5
C1A B:HEM1601 3.1 42.9 0.5
CHB B:HEM1601 3.1 41.8 0.5
C4D B:HEM1601 3.1 41.9 0.5
C4D B:HEM1601 3.1 41.7 0.5
C4A B:HEM1601 3.1 42.6 0.5
C1D B:HEM1601 3.2 41.7 0.5
C1B B:HEM1601 3.2 41.8 0.5
C4C B:HEM1601 3.2 41.4 0.5
C1C B:HEM1601 3.2 41.4 0.5
C4B B:HEM1601 3.2 41.5 0.5
C4B B:HEM1601 3.2 41.0 0.5
C1D B:HEM1601 3.2 41.5 0.5
CHB B:HEM1601 3.2 42.2 0.5
CHD B:HEM1601 3.2 41.6 0.5
CHA B:HEM1601 3.2 42.0 0.5
C4C B:HEM1601 3.2 41.1 0.5
CHC B:HEM1601 3.2 41.7 0.5
C1C B:HEM1601 3.2 41.0 0.5
CHA B:HEM1601 3.2 42.2 0.5
O1 B:GOL1760 3.2 78.7 1.0
CHD B:HEM1601 3.2 41.3 0.5
CHC B:HEM1601 3.2 41.2 0.5
CD2 B:HIS388 3.3 39.5 1.0
CE1 B:HIS388 3.4 40.9 1.0
OE1 B:GLN203 4.3 42.1 1.0
C3D B:HEM1601 4.3 42.0 0.5
C3D B:HEM1601 4.3 41.9 0.5
C2A B:HEM1601 4.4 43.3 0.5
C3B B:HEM1601 4.4 41.3 0.5
C3A B:HEM1601 4.4 43.1 0.5
C3B B:HEM1601 4.4 42.0 0.5
C2A B:HEM1601 4.4 43.5 0.5
C3C B:HEM1601 4.4 41.6 0.5
CG B:HIS388 4.4 39.6 1.0
C2C B:HEM1601 4.4 41.5 0.5
C3A B:HEM1601 4.4 43.4 0.5
C2D B:HEM1601 4.4 41.9 0.5
ND1 B:HIS388 4.4 40.6 1.0
C2B B:HEM1601 4.4 41.5 0.5
C3C B:HEM1601 4.5 41.3 0.5
C2D B:HEM1601 4.5 41.7 0.5
C2B B:HEM1601 4.5 42.1 0.5
C2C B:HEM1601 4.5 41.2 0.5
CE1 B:HIS207 4.6 41.9 1.0
C1 B:GOL1760 4.7 79.3 1.0
CG1 B:VAL447 4.9 39.5 1.0
NE2 B:HIS207 4.9 41.5 1.0
CD B:GLN203 5.0 40.8 1.0

Iron binding site 4 out of 4 in 1q4g

Go back to Iron Binding Sites List in 1q4g
Iron binding site 4 out of 4 in the 2.0 Angstrom Crystal Structure of Ovine Prostaglandin H2 Synthase-1, in Complex with Alpha-Methyl-4-Biphenylacetic Acid


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 4 of 2.0 Angstrom Crystal Structure of Ovine Prostaglandin H2 Synthase-1, in Complex with Alpha-Methyl-4-Biphenylacetic Acid within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Fe1601

b:40.8
occ:0.50
 FE B:HEM1601 0.0 40.8 0.5
FE B:HEM1601 0.0 40.4 0.5
NA B:HEM1601 2.0 41.8 0.5
NA B:HEM1601 2.1 42.1 0.5
NB B:HEM1601 2.1 41.0 0.5
NB B:HEM1601 2.1 41.5 0.5
ND B:HEM1601 2.1 41.6 0.5
NC B:HEM1601 2.1 41.3 0.5
ND B:HEM1601 2.2 41.4 0.5
NC B:HEM1601 2.2 41.0 0.5
NE2 B:HIS388 2.4 40.4 1.0
C4A B:HEM1601 3.1 42.3 0.5
C1A B:HEM1601 3.1 42.6 0.5
C1B B:HEM1601 3.1 41.3 0.5
C1A B:HEM1601 3.1 42.9 0.5
CHB B:HEM1601 3.1 41.8 0.5
C4D B:HEM1601 3.1 41.9 0.5
C4D B:HEM1601 3.1 41.7 0.5
C4A B:HEM1601 3.1 42.6 0.5
C1D B:HEM1601 3.2 41.7 0.5
C1B B:HEM1601 3.2 41.8 0.5
C4C B:HEM1601 3.2 41.4 0.5
C1C B:HEM1601 3.2 41.4 0.5
C4B B:HEM1601 3.2 41.5 0.5
C4B B:HEM1601 3.2 41.0 0.5
C1D B:HEM1601 3.2 41.5 0.5
CHB B:HEM1601 3.2 42.2 0.5
CHD B:HEM1601 3.2 41.6 0.5
CHA B:HEM1601 3.2 42.0 0.5
C4C B:HEM1601 3.2 41.1 0.5
CHC B:HEM1601 3.2 41.7 0.5
C1C B:HEM1601 3.2 41.0 0.5
CHA B:HEM1601 3.2 42.2 0.5
O1 B:GOL1760 3.2 78.7 1.0
CHD B:HEM1601 3.2 41.3 0.5
CHC B:HEM1601 3.2 41.2 0.5
CD2 B:HIS388 3.3 39.5 1.0
CE1 B:HIS388 3.4 40.9 1.0
OE1 B:GLN203 4.3 42.1 1.0
C3D B:HEM1601 4.3 42.0 0.5
C3D B:HEM1601 4.3 41.9 0.5
C2A B:HEM1601 4.4 43.3 0.5
C3B B:HEM1601 4.4 41.3 0.5
C3A B:HEM1601 4.4 43.1 0.5
C3B B:HEM1601 4.4 42.0 0.5
C2A B:HEM1601 4.4 43.5 0.5
C3C B:HEM1601 4.4 41.6 0.5
CG B:HIS388 4.4 39.6 1.0
C2C B:HEM1601 4.4 41.5 0.5
C3A B:HEM1601 4.4 43.4 0.5
C2D B:HEM1601 4.4 41.9 0.5
ND1 B:HIS388 4.4 40.6 1.0
C2B B:HEM1601 4.4 41.5 0.5
C3C B:HEM1601 4.5 41.3 0.5
C2D B:HEM1601 4.5 41.7 0.5
C2B B:HEM1601 4.5 42.1 0.5
C2C B:HEM1601 4.5 41.2 0.5
CE1 B:HIS207 4.6 41.9 1.0
C1 B:GOL1760 4.7 79.3 1.0
CG1 B:VAL447 4.9 39.5 1.0
NE2 B:HIS207 4.9 41.5 1.0
CD B:GLN203 5.0 40.8 1.0

Reference:

K.Gupta, B.S.Selinsky, C.J.Kaub, A.K.Katz, P.J.Loll. The 2.0A Resolution Crystal Structure of Prostaglandin H(2) Synthase-1: Structural Insights Into An Unusual Peroxidase J.Mol.Biol. V. 335 503 2004.
ISSN: ISSN 0022-2836
PubMed: 14672659
DOI: 10.1016/J.JMB.2003.10.073
Page generated: Sat Aug 3 13:17:21 2024

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