Atomistry » Iron » PDB 4yph-4z6p » 4z0l
Atomistry »
  Iron »
    PDB 4yph-4z6p »
      4z0l »

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: Mon Aug 5 17:06:16 2024

Last articles

Zn in 9JPJ
Zn in 9JP7
Zn in 9JPK
Zn in 9JPL
Zn in 9GN6
Zn in 9GN7
Zn in 9GKU
Zn in 9GKW
Zn in 9GKX
Zn in 9GL0
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy