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Iron in PDB 4z0l: The Murine Cyclooxygenase-2 Complexed with A Nido-Dicarbaborate- Containing Indomethacin Derivative

Enzymatic activity of The Murine Cyclooxygenase-2 Complexed with A Nido-Dicarbaborate- Containing Indomethacin Derivative

All present enzymatic activity of The Murine Cyclooxygenase-2 Complexed with A Nido-Dicarbaborate- Containing Indomethacin Derivative:
1.14.99.1;

Protein crystallography data

The structure of The Murine Cyclooxygenase-2 Complexed with A Nido-Dicarbaborate- Containing Indomethacin Derivative, PDB code: 4z0l was solved by S.Xu, W.Neumann, S.Banerjee, E.Hey-Hawkins, L.J.Marnett, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 49.60 / 2.29
Space group P 21 21 2
Cell size a, b, c (Å), α, β, γ (°) 180.944, 135.011, 124.195, 90.00, 90.00, 90.00
R / Rfree (%) 21 / 25

Iron Binding Sites:

The binding sites of Iron atom in the The Murine Cyclooxygenase-2 Complexed with A Nido-Dicarbaborate- Containing Indomethacin Derivative (pdb code 4z0l). 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 Murine Cyclooxygenase-2 Complexed with A Nido-Dicarbaborate- Containing Indomethacin Derivative, PDB code: 4z0l:
Jump to Iron binding site number: 1; 2; 3; 4;

Iron binding site 1 out of 4 in 4z0l

Go back to Iron Binding Sites List in 4z0l
Iron binding site 1 out of 4 in the The Murine Cyclooxygenase-2 Complexed with A Nido-Dicarbaborate- Containing Indomethacin Derivative


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of The Murine Cyclooxygenase-2 Complexed with A Nido-Dicarbaborate- Containing Indomethacin Derivative within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Fe701

b:44.4
occ:1.00
 FE A:HEM701 0.0 44.4 1.0
ND A:HEM701 1.8 41.9 1.0
NA A:HEM701 1.9 38.8 1.0
NC A:HEM701 2.0 35.2 1.0
NB A:HEM701 2.1 47.4 1.0
NE2 A:HIS388 2.7 49.4 1.0
C4D A:HEM701 2.8 37.9 1.0
C1D A:HEM701 2.8 39.8 1.0
C1A A:HEM701 2.9 44.3 1.0
C4C A:HEM701 2.9 38.5 1.0
C4A A:HEM701 3.0 42.1 1.0
C1B A:HEM701 3.0 46.6 1.0
C1C A:HEM701 3.0 41.2 1.0
C4B A:HEM701 3.0 45.3 1.0
O A:HOH809 3.2 49.9 1.0
CHA A:HEM701 3.3 40.2 1.0
CHD A:HEM701 3.3 39.2 1.0
CD2 A:HIS388 3.4 51.4 1.0
CHB A:HEM701 3.4 44.5 1.0
CHC A:HEM701 3.4 42.9 1.0
CE1 A:HIS388 3.5 50.3 1.0
C3D A:HEM701 4.1 43.2 1.0
C2D A:HEM701 4.1 42.5 1.0
C2A A:HEM701 4.1 47.0 1.0
C3C A:HEM701 4.1 44.0 1.0
C3A A:HEM701 4.1 42.7 1.0
C2C A:HEM701 4.2 45.2 1.0
NE2 A:GLN203 4.2 41.5 1.0
C2B A:HEM701 4.2 49.4 1.0
C3B A:HEM701 4.3 48.4 1.0
NE2 A:HIS207 4.3 50.1 1.0
CG A:HIS388 4.4 51.0 1.0
ND1 A:HIS388 4.4 51.7 1.0
CE1 A:HIS207 4.5 44.6 1.0
CD A:GLN203 4.9 43.0 1.0
CG A:GLN203 5.0 41.4 1.0

Iron binding site 2 out of 4 in 4z0l

Go back to Iron Binding Sites List in 4z0l
Iron binding site 2 out of 4 in the The Murine Cyclooxygenase-2 Complexed with A Nido-Dicarbaborate- Containing Indomethacin Derivative


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 2 of The Murine Cyclooxygenase-2 Complexed with A Nido-Dicarbaborate- Containing Indomethacin Derivative within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Fe701

b:42.4
occ:1.00
 FE B:HEM701 0.0 42.4 1.0
ND B:HEM701 1.8 42.1 1.0
NA B:HEM701 1.9 46.7 1.0
NB B:HEM701 2.1 44.7 1.0
NC B:HEM701 2.1 40.4 1.0
NE2 B:HIS388 2.6 51.9 1.0
O B:HOH809 2.7 47.1 1.0
C4D B:HEM701 2.8 41.7 1.0
C1D B:HEM701 2.8 39.1 1.0
C1A B:HEM701 2.9 46.8 1.0
C4A B:HEM701 3.0 46.3 1.0
C4C B:HEM701 3.0 38.9 1.0
C4B B:HEM701 3.0 40.6 1.0
C1B B:HEM701 3.0 44.5 1.0
C1C B:HEM701 3.1 41.9 1.0
CD2 B:HIS388 3.2 49.7 1.0
CHA B:HEM701 3.3 44.7 1.0
CHD B:HEM701 3.3 38.8 1.0
CHB B:HEM701 3.4 43.1 1.0
CHC B:HEM701 3.4 37.8 1.0
CE1 B:HIS388 3.7 53.3 1.0
C2A B:HEM701 4.1 51.2 1.0
C2D B:HEM701 4.1 40.3 1.0
C3D B:HEM701 4.1 42.5 1.0
C3A B:HEM701 4.1 49.2 1.0
C3C B:HEM701 4.2 40.9 1.0
C2C B:HEM701 4.2 43.8 1.0
C2B B:HEM701 4.2 44.8 1.0
C3B B:HEM701 4.2 43.9 1.0
NE2 B:GLN203 4.4 37.2 1.0
CG B:HIS388 4.4 49.9 1.0
NE2 B:HIS207 4.4 42.9 1.0
CE1 B:HIS207 4.5 40.7 1.0
ND1 B:HIS388 4.6 49.6 1.0
CD B:GLN203 5.0 38.0 1.0

Iron binding site 3 out of 4 in 4z0l

Go back to Iron Binding Sites List in 4z0l
Iron binding site 3 out of 4 in the The Murine Cyclooxygenase-2 Complexed with A Nido-Dicarbaborate- Containing Indomethacin Derivative


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 3 of The Murine Cyclooxygenase-2 Complexed with A Nido-Dicarbaborate- Containing Indomethacin Derivative within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Fe701

b:39.0
occ:1.00
 FE C:HEM701 0.0 39.0 1.0
ND C:HEM701 1.8 39.9 1.0
NA C:HEM701 2.0 44.9 1.0
NC C:HEM701 2.0 37.7 1.0
NB C:HEM701 2.1 39.6 1.0
NE2 C:HIS388 2.7 42.1 1.0
C4D C:HEM701 2.8 38.6 1.0
C1D C:HEM701 2.8 38.2 1.0
C1A C:HEM701 2.9 46.2 1.0
O C:HOH828 3.0 57.9 1.0
C4C C:HEM701 3.0 38.9 1.0
C4A C:HEM701 3.0 44.8 1.0
C4B C:HEM701 3.0 38.8 1.0
C1B C:HEM701 3.0 39.3 1.0
C1C C:HEM701 3.1 40.7 1.0
CD2 C:HIS388 3.2 42.4 1.0
CHA C:HEM701 3.3 39.6 1.0
CHD C:HEM701 3.3 38.5 1.0
CHC C:HEM701 3.4 38.7 1.0
CHB C:HEM701 3.4 41.7 1.0
CE1 C:HIS388 3.7 44.8 1.0
C3D C:HEM701 4.1 41.2 1.0
C2D C:HEM701 4.1 41.2 1.0
C2A C:HEM701 4.1 46.7 1.0
C3A C:HEM701 4.2 45.0 1.0
C3C C:HEM701 4.2 40.3 1.0
C2C C:HEM701 4.2 42.6 1.0
C2B C:HEM701 4.2 43.6 1.0
NE2 C:GLN203 4.2 38.3 1.0
C3B C:HEM701 4.3 43.0 1.0
CG C:HIS388 4.3 44.8 1.0
NE2 C:HIS207 4.5 45.4 1.0
ND1 C:HIS388 4.6 44.5 1.0
CE1 C:HIS207 4.6 42.8 1.0
CD C:GLN203 4.9 38.7 1.0

Iron binding site 4 out of 4 in 4z0l

Go back to Iron Binding Sites List in 4z0l
Iron binding site 4 out of 4 in the The Murine Cyclooxygenase-2 Complexed with A Nido-Dicarbaborate- Containing Indomethacin Derivative


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 4 of The Murine Cyclooxygenase-2 Complexed with A Nido-Dicarbaborate- Containing Indomethacin Derivative within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Fe701

b:39.0
occ:1.00
 FE D:HEM701 0.0 39.0 1.0
ND D:HEM701 1.8 37.8 1.0
NA D:HEM701 1.9 39.5 1.0
NC D:HEM701 2.0 37.4 1.0
NB D:HEM701 2.1 44.5 1.0
NE2 D:HIS388 2.6 45.0 1.0
C4D D:HEM701 2.8 37.3 1.0
C1D D:HEM701 2.9 35.2 1.0
C1A D:HEM701 2.9 43.8 1.0
C4C D:HEM701 2.9 36.9 1.0
O D:HOH805 2.9 46.3 1.0
C4A D:HEM701 3.0 40.6 1.0
C1B D:HEM701 3.0 45.1 1.0
C4B D:HEM701 3.1 40.9 1.0
C1C D:HEM701 3.1 39.5 1.0
CD2 D:HIS388 3.3 43.6 1.0
CHA D:HEM701 3.3 43.0 1.0
CHD D:HEM701 3.3 34.7 1.0
CHB D:HEM701 3.4 41.9 1.0
CHC D:HEM701 3.5 36.4 1.0
CE1 D:HIS388 3.6 47.7 1.0
C2A D:HEM701 4.1 46.2 1.0
C2D D:HEM701 4.1 34.7 1.0
C3D D:HEM701 4.1 39.3 1.0
C3A D:HEM701 4.1 43.7 1.0
C3C D:HEM701 4.1 39.6 1.0
C2C D:HEM701 4.2 40.4 1.0
C2B D:HEM701 4.2 45.0 1.0
C3B D:HEM701 4.3 46.0 1.0
CG D:HIS388 4.4 44.6 1.0
NE2 D:GLN203 4.4 34.5 1.0
NE2 D:HIS207 4.5 45.9 1.0
ND1 D:HIS388 4.5 47.5 1.0
CE1 D:HIS207 4.6 45.0 1.0

Reference:

W.Neumann, S.Xu, M.B.Sarosi, M.S.Scholz, B.C.Crews, K.Ghebreselasie, S.Banerjee, L.J.Marnett, E.Hey-Hawkins. Nido-Dicarbaborate Induces Potent and Selective Inhibition of Cyclooxygenase-2. Chemmedchem V. 11 175 2016.
ISSN: ESSN 1860-7187
PubMed: 26088701
DOI: 10.1002/CMDC.201500199
Page generated: Sun Dec 13 15:53:41 2020

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