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Cobalt in PDB 3hs7: X-Ray Crystal Structure of Docosahexaenoic Acid Bound to the Cyclooxygenase Channel of Cyclooxygenase-2

Enzymatic activity of X-Ray Crystal Structure of Docosahexaenoic Acid Bound to the Cyclooxygenase Channel of Cyclooxygenase-2

All present enzymatic activity of X-Ray Crystal Structure of Docosahexaenoic Acid Bound to the Cyclooxygenase Channel of Cyclooxygenase-2:
1.14.99.1;

Protein crystallography data

The structure of X-Ray Crystal Structure of Docosahexaenoic Acid Bound to the Cyclooxygenase Channel of Cyclooxygenase-2, PDB code: 3hs7 was solved by A.J.Vecchio, D.M.Simmons, M.G.Malkowski, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 20.00 / 2.65
Space group I 2 2 2
Cell size a, b, c (Å), α, β, γ (°) 119.294, 131.708, 179.243, 90.00, 90.00, 90.00
R / Rfree (%) 18.1 / 23.4

Cobalt Binding Sites:

The binding sites of Cobalt atom in the X-Ray Crystal Structure of Docosahexaenoic Acid Bound to the Cyclooxygenase Channel of Cyclooxygenase-2 (pdb code 3hs7). This binding sites where shown within 5.0 Angstroms radius around Cobalt atom.
In total 2 binding sites of Cobalt where determined in the X-Ray Crystal Structure of Docosahexaenoic Acid Bound to the Cyclooxygenase Channel of Cyclooxygenase-2, PDB code: 3hs7:
Jump to Cobalt binding site number: 1; 2;

Cobalt binding site 1 out of 2 in 3hs7

Go back to Cobalt Binding Sites List in 3hs7
Cobalt binding site 1 out of 2 in the X-Ray Crystal Structure of Docosahexaenoic Acid Bound to the Cyclooxygenase Channel of Cyclooxygenase-2


Mono view


Stereo pair view

A full contact list of Cobalt with other atoms in the Co binding site number 1 of X-Ray Crystal Structure of Docosahexaenoic Acid Bound to the Cyclooxygenase Channel of Cyclooxygenase-2 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Co619

b:0.6
occ:1.00
CO A:COH619 0.0 0.6 1.0
NC A:COH619 2.1 0.6 1.0
NB A:COH619 2.1 0.8 1.0
NA A:COH619 2.1 0.9 1.0
ND A:COH619 2.1 0.5 1.0
NE2 A:HIS388 2.9 33.9 0.5
C4D A:COH619 3.0 0.4 1.0
C1D A:COH619 3.1 0.3 1.0
C1A A:COH619 3.1 0.1 1.0
C4C A:COH619 3.1 0.4 1.0
C1C A:COH619 3.1 0.5 1.0
C4B A:COH619 3.1 0.7 1.0
C4A A:COH619 3.1 0.0 1.0
C1B A:COH619 3.1 0.9 1.0
CHA A:COH619 3.4 0.8 1.0
CHD A:COH619 3.4 0.4 1.0
CHC A:COH619 3.4 0.7 1.0
CHB A:COH619 3.5 0.9 1.0
CE1 A:HIS388 3.5 33.6 0.5
CD2 A:HIS388 3.8 34.4 0.5
C3D A:COH619 4.2 0.0 1.0
C2D A:COH619 4.2 0.0 1.0
C2A A:COH619 4.3 0.2 1.0
C3C A:COH619 4.3 0.2 1.0
C2C A:COH619 4.3 0.4 1.0
C3A A:COH619 4.3 0.2 1.0
C3B A:COH619 4.3 0.6 1.0
C2B A:COH619 4.3 0.8 1.0
CD2 A:HIS388 4.5 33.2 0.5
NE2 A:HIS207 4.5 32.3 1.0
ND1 A:HIS388 4.6 33.9 0.5
CE1 A:HIS207 4.7 33.5 1.0
NE2 A:HIS388 4.7 32.8 0.5
CG A:HIS388 4.8 34.0 0.5
OE1 A:GLN203 5.0 32.4 1.0

Cobalt binding site 2 out of 2 in 3hs7

Go back to Cobalt Binding Sites List in 3hs7
Cobalt binding site 2 out of 2 in the X-Ray Crystal Structure of Docosahexaenoic Acid Bound to the Cyclooxygenase Channel of Cyclooxygenase-2


Mono view


Stereo pair view

A full contact list of Cobalt with other atoms in the Co binding site number 2 of X-Ray Crystal Structure of Docosahexaenoic Acid Bound to the Cyclooxygenase Channel of Cyclooxygenase-2 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Co619

b:90.4
occ:1.00
CO B:COH619 0.0 90.4 1.0
NC B:COH619 2.1 90.3 1.0
NB B:COH619 2.1 90.8 1.0
NA B:COH619 2.1 90.9 1.0
ND B:COH619 2.1 90.4 1.0
NE2 B:HIS388 2.6 34.7 0.5
C1D B:COH619 3.1 90.1 1.0
C4D B:COH619 3.1 90.4 1.0
C4C B:COH619 3.1 89.9 1.0
C1A B:COH619 3.1 91.1 1.0
C4A B:COH619 3.1 91.1 1.0
C1B B:COH619 3.1 90.9 1.0
C1C B:COH619 3.1 90.2 1.0
C4B B:COH619 3.1 90.7 1.0
CHD B:COH619 3.4 90.0 1.0
CHA B:COH619 3.4 90.8 1.0
CHB B:COH619 3.4 91.0 1.0
CHC B:COH619 3.5 90.5 1.0
CE1 B:HIS388 3.5 34.8 0.5
CD2 B:HIS388 3.6 34.7 0.5
C2D B:COH619 4.2 90.0 1.0
C3D B:COH619 4.2 90.1 1.0
C3A B:COH619 4.3 91.4 1.0
C2A B:COH619 4.3 91.6 1.0
C3C B:COH619 4.3 89.7 1.0
C2B B:COH619 4.3 90.8 1.0
C2C B:COH619 4.3 89.9 1.0
C3B B:COH619 4.3 90.7 1.0
CD2 B:HIS388 4.5 34.7 0.5
NE2 B:HIS207 4.5 32.0 1.0
ND1 B:HIS388 4.6 35.2 0.5
CE1 B:HIS207 4.6 33.7 1.0
NE2 B:GLN203 4.6 31.1 1.0
CG B:HIS388 4.7 34.9 0.5
NE2 B:HIS388 4.7 35.3 0.5
CG B:GLN203 5.0 27.7 1.0
CD B:GLN203 5.0 29.7 1.0

Reference:

A.J.Vecchio, D.M.Simmons, M.G.Malkowski. Structural Basis of Fatty Acid Substrate Binding to Cyclooxygenase-2. J.Biol.Chem. V. 285 22152 2010.
ISSN: ISSN 0021-9258
PubMed: 20463020
DOI: 10.1074/JBC.M110.119867
Page generated: Tue Jul 30 16:09:30 2024

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