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Iron in PDB 4m11: Crystal Structure of Murine Cyclooxygenase-2 Complex with Meloxicam

Enzymatic activity of Crystal Structure of Murine Cyclooxygenase-2 Complex with Meloxicam

All present enzymatic activity of Crystal Structure of Murine Cyclooxygenase-2 Complex with Meloxicam:
1.14.99.1;

Protein crystallography data

The structure of Crystal Structure of Murine Cyclooxygenase-2 Complex with Meloxicam, PDB code: 4m11 was solved by S.Xu, S.Banerjee, D.J.Hermanson, L.J.Marnett, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 49.95 / 2.45
Space group P 2 21 21
Cell size a, b, c (Å), α, β, γ (°) 121.627, 133.538, 180.232, 90.00, 90.00, 90.00
R / Rfree (%) 20.2 / 23.1

Iron Binding Sites:

The binding sites of Iron atom in the Crystal Structure of Murine Cyclooxygenase-2 Complex with Meloxicam (pdb code 4m11). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total 4 binding sites of Iron where determined in the Crystal Structure of Murine Cyclooxygenase-2 Complex with Meloxicam, PDB code: 4m11:
Jump to Iron binding site number: 1; 2; 3; 4;

Iron binding site 1 out of 4 in 4m11

Go back to Iron Binding Sites List in 4m11
Iron binding site 1 out of 4 in the Crystal Structure of Murine Cyclooxygenase-2 Complex with Meloxicam


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 Murine Cyclooxygenase-2 Complex with Meloxicam within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Fe605

b:25.6
occ:1.00
 FE A:HEM605 0.0 25.6 1.0
NA A:HEM605 2.0 27.7 1.0
ND A:HEM605 2.1 26.8 1.0
NB A:HEM605 2.1 25.5 1.0
NC A:HEM605 2.1 24.4 1.0
NE2 A:HIS388 2.3 33.8 1.0
O A:HOH932 2.4 30.0 1.0
C1A A:HEM605 3.0 29.0 1.0
C4D A:HEM605 3.1 26.8 1.0
C4A A:HEM605 3.1 28.1 1.0
C1D A:HEM605 3.1 26.6 1.0
C1B A:HEM605 3.1 26.1 1.0
C4B A:HEM605 3.1 24.5 1.0
C1C A:HEM605 3.1 24.1 1.0
C4C A:HEM605 3.1 24.9 1.0
CD2 A:HIS388 3.1 34.5 1.0
CE1 A:HIS388 3.2 33.0 1.0
CHA A:HEM605 3.4 27.6 1.0
CHD A:HEM605 3.4 25.7 1.0
CHB A:HEM605 3.5 27.4 1.0
CHC A:HEM605 3.5 23.4 1.0
ND1 A:HIS388 4.2 33.7 1.0
CG A:HIS388 4.3 34.7 1.0
C2A A:HEM605 4.3 31.4 1.0
C3A A:HEM605 4.3 29.4 1.0
C3D A:HEM605 4.3 27.3 1.0
C2D A:HEM605 4.3 27.3 1.0
C2B A:HEM605 4.3 25.1 1.0
C3B A:HEM605 4.3 25.1 1.0
C2C A:HEM605 4.3 25.0 1.0
C3C A:HEM605 4.3 26.1 1.0
NE2 A:GLN203 4.3 29.1 1.0
CE1 A:HIS207 4.5 28.1 1.0
NE2 A:HIS207 4.5 26.8 1.0
CD A:GLN203 5.0 28.6 1.0

Iron binding site 2 out of 4 in 4m11

Go back to Iron Binding Sites List in 4m11
Iron binding site 2 out of 4 in the Crystal Structure of Murine Cyclooxygenase-2 Complex with Meloxicam


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 Murine Cyclooxygenase-2 Complex with Meloxicam within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Fe605

b:30.3
occ:1.00
 FE B:HEM605 0.0 30.3 1.0
NA B:HEM605 2.0 31.3 1.0
NC B:HEM605 2.1 29.8 1.0
ND B:HEM605 2.1 30.5 1.0
NB B:HEM605 2.1 30.4 1.0
NE2 B:HIS388 2.3 39.4 1.0
O B:HOH833 2.3 31.9 1.0
C1A B:HEM605 3.0 32.1 1.0
C4A B:HEM605 3.1 31.3 1.0
C1D B:HEM605 3.1 30.2 1.0
C1C B:HEM605 3.1 29.9 1.0
C4D B:HEM605 3.1 29.8 1.0
C4C B:HEM605 3.1 30.1 1.0
CD2 B:HIS388 3.1 39.4 1.0
C1B B:HEM605 3.1 30.0 1.0
C4B B:HEM605 3.1 29.8 1.0
CE1 B:HIS388 3.2 39.0 1.0
CHA B:HEM605 3.4 30.4 1.0
CHD B:HEM605 3.4 30.2 1.0
CHB B:HEM605 3.5 30.1 1.0
CHC B:HEM605 3.5 30.4 1.0
CG B:HIS388 4.2 38.6 1.0
ND1 B:HIS388 4.2 39.2 1.0
C2A B:HEM605 4.3 34.4 1.0
C3A B:HEM605 4.3 32.1 1.0
C2C B:HEM605 4.3 28.8 1.0
C2D B:HEM605 4.3 30.0 1.0
C3C B:HEM605 4.3 29.9 1.0
C3D B:HEM605 4.3 29.5 1.0
C2B B:HEM605 4.3 29.4 1.0
NE2 B:HIS207 4.3 33.3 1.0
C3B B:HEM605 4.3 29.5 1.0
NE2 B:GLN203 4.3 30.7 1.0
O B:HOH841 4.4 39.5 1.0
CE1 B:HIS207 4.8 32.9 1.0

Iron binding site 3 out of 4 in 4m11

Go back to Iron Binding Sites List in 4m11
Iron binding site 3 out of 4 in the Crystal Structure of Murine Cyclooxygenase-2 Complex with Meloxicam


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 Murine Cyclooxygenase-2 Complex with Meloxicam within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Fe605

b:21.4
occ:1.00
 FE C:HEM605 0.0 21.4 1.0
NA C:HEM605 2.0 22.0 1.0
NC C:HEM605 2.1 17.6 1.0
NB C:HEM605 2.1 23.7 1.0
ND C:HEM605 2.1 19.8 1.0
NE2 C:HIS388 2.2 25.6 1.0
O C:HOH849 2.9 39.3 1.0
C1A C:HEM605 3.0 22.7 1.0
C4B C:HEM605 3.1 22.9 1.0
C1C C:HEM605 3.1 19.6 1.0
C4A C:HEM605 3.1 23.1 1.0
C1B C:HEM605 3.1 23.3 1.0
CD2 C:HIS388 3.1 26.7 1.0
C4D C:HEM605 3.1 20.1 1.0
C4C C:HEM605 3.1 18.5 1.0
C1D C:HEM605 3.1 20.0 1.0
CE1 C:HIS388 3.3 26.4 1.0
CHC C:HEM605 3.4 21.1 1.0
CHA C:HEM605 3.4 20.8 1.0
CHB C:HEM605 3.5 23.7 1.0
CHD C:HEM605 3.5 20.4 1.0
CG C:HIS388 4.3 27.4 1.0
C2A C:HEM605 4.3 25.9 1.0
C3B C:HEM605 4.3 23.9 1.0
C3A C:HEM605 4.3 23.4 1.0
C2C C:HEM605 4.3 19.1 1.0
C2B C:HEM605 4.3 23.0 1.0
ND1 C:HIS388 4.3 26.5 1.0
C3C C:HEM605 4.3 18.6 1.0
C3D C:HEM605 4.3 20.7 1.0
NE2 C:GLN203 4.3 20.1 1.0
C2D C:HEM605 4.3 20.0 1.0
NE2 C:HIS207 4.5 24.2 1.0
CE1 C:HIS207 4.7 24.4 1.0
O C:HOH904 4.9 46.1 1.0
CD C:GLN203 5.0 20.2 1.0

Iron binding site 4 out of 4 in 4m11

Go back to Iron Binding Sites List in 4m11
Iron binding site 4 out of 4 in the Crystal Structure of Murine Cyclooxygenase-2 Complex with Meloxicam


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 Murine Cyclooxygenase-2 Complex with Meloxicam within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Fe605

b:24.0
occ:1.00
 FE D:HEM605 0.0 24.0 1.0
NC D:HEM605 2.0 22.7 1.0
NA D:HEM605 2.1 29.5 1.0
NB D:HEM605 2.1 26.8 1.0
ND D:HEM605 2.1 25.8 1.0
NE2 D:HIS388 2.3 25.9 1.0
O D:HOH911 2.6 25.2 1.0
C1C D:HEM605 3.0 22.9 1.0
C4B D:HEM605 3.1 26.0 1.0
C1A D:HEM605 3.1 30.5 1.0
C4A D:HEM605 3.1 29.1 1.0
C4C D:HEM605 3.1 22.4 1.0
C4D D:HEM605 3.1 26.2 1.0
C1B D:HEM605 3.1 26.2 1.0
C1D D:HEM605 3.1 24.6 1.0
CD2 D:HIS388 3.1 25.4 1.0
CE1 D:HIS388 3.3 25.6 1.0
CHC D:HEM605 3.4 24.8 1.0
CHA D:HEM605 3.4 28.3 1.0
CHD D:HEM605 3.5 23.4 1.0
CHB D:HEM605 3.5 27.5 1.0
NE2 D:GLN203 4.0 22.1 1.0
C2C D:HEM605 4.3 21.3 1.0
C3B D:HEM605 4.3 25.3 1.0
C2A D:HEM605 4.3 33.1 1.0
C2B D:HEM605 4.3 24.8 1.0
CG D:HIS388 4.3 25.2 1.0
C3A D:HEM605 4.3 30.8 1.0
C3C D:HEM605 4.3 21.8 1.0
C2D D:HEM605 4.3 24.8 1.0
C3D D:HEM605 4.3 25.1 1.0
ND1 D:HIS388 4.3 25.2 1.0
NE2 D:HIS207 4.4 26.9 1.0
CE1 D:HIS207 4.6 25.4 1.0
CD D:GLN203 4.8 21.7 1.0
CG D:GLN203 4.9 20.0 1.0

Reference:

S.Xu, D.J.Hermanson, S.Banerjee, K.Ghebreselasie, G.M.Clayton, R.M.Garavito, L.J.Marnett. Oxicams Bind in A Novel Mode to the Cyclooxygenase Active Site Via A Two-Water-Mediated H-Bonding Network. J.Biol.Chem. V. 289 6799 2014.
ISSN: ISSN 0021-9258
PubMed: 24425867
DOI: 10.1074/JBC.M113.517987
Page generated: Mon Aug 5 06:33:29 2024

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