Atomistry » Iron » PDB 3mmb-3n5r » 3mqe
Atomistry »
  Iron »
    PDB 3mmb-3n5r »
      3mqe »

Iron in PDB 3mqe: Structure of Sc-75416 Bound at the Cox-2 Active Site

Enzymatic activity of Structure of Sc-75416 Bound at the Cox-2 Active Site

All present enzymatic activity of Structure of Sc-75416 Bound at the Cox-2 Active Site:
1.14.99.1;

Protein crystallography data

The structure of Structure of Sc-75416 Bound at the Cox-2 Active Site, PDB code: 3mqe was solved by J.L.Wang, D.Limburg, M.J.Graneto, J.Springer, J.Rogier, J.R.Kiefer, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 20.00 / 2.80
Space group P 21 21 2
Cell size a, b, c (Å), α, β, γ (°) 183.701, 140.378, 129.737, 90.00, 90.00, 90.00
R / Rfree (%) 23.6 / 29

Other elements in 3mqe:

The structure of Structure of Sc-75416 Bound at the Cox-2 Active Site also contains other interesting chemical elements:

Fluorine (F) 12 atoms
Chlorine (Cl) 4 atoms

Iron Binding Sites:

The binding sites of Iron atom in the Structure of Sc-75416 Bound at the Cox-2 Active Site (pdb code 3mqe). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total 4 binding sites of Iron where determined in the Structure of Sc-75416 Bound at the Cox-2 Active Site, PDB code: 3mqe:
Jump to Iron binding site number: 1; 2; 3; 4;

Iron binding site 1 out of 4 in 3mqe

Go back to Iron Binding Sites List in 3mqe
Iron binding site 1 out of 4 in the Structure of Sc-75416 Bound at the Cox-2 Active Site


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of Structure of Sc-75416 Bound at the Cox-2 Active Site within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Fe605

b:33.5
occ:1.00
FE A:HEM605 0.0 33.5 1.0
ND A:HEM605 2.0 32.5 1.0
NB A:HEM605 2.0 31.8 1.0
NC A:HEM605 2.1 30.2 1.0
NA A:HEM605 2.1 33.8 1.0
NE2 A:HIS374 2.2 40.5 1.0
C1B A:HEM605 3.0 32.1 1.0
C1D A:HEM605 3.0 32.7 1.0
C4D A:HEM605 3.0 32.9 1.0
C4A A:HEM605 3.1 33.1 1.0
C4B A:HEM605 3.1 31.7 1.0
C4C A:HEM605 3.1 29.6 1.0
C1C A:HEM605 3.1 30.3 1.0
C1A A:HEM605 3.1 34.5 1.0
CE1 A:HIS374 3.2 40.1 1.0
CD2 A:HIS374 3.2 41.2 1.0
CHB A:HEM605 3.4 32.4 1.0
CHD A:HEM605 3.4 30.6 1.0
CHA A:HEM605 3.4 34.3 1.0
CHC A:HEM605 3.4 31.2 1.0
C2B A:HEM605 4.2 32.4 1.0
C3B A:HEM605 4.2 32.1 1.0
C2D A:HEM605 4.3 32.0 1.0
C3D A:HEM605 4.3 32.4 1.0
ND1 A:HIS374 4.3 40.6 1.0
C3A A:HEM605 4.3 33.9 1.0
C2C A:HEM605 4.3 28.7 1.0
C2A A:HEM605 4.3 35.9 1.0
C3C A:HEM605 4.3 28.6 1.0
CG A:HIS374 4.3 40.9 1.0
NE2 A:GLN189 4.5 42.9 1.0
NE2 A:HIS193 4.7 37.4 1.0
CE1 A:HIS193 5.0 38.0 1.0

Iron binding site 2 out of 4 in 3mqe

Go back to Iron Binding Sites List in 3mqe
Iron binding site 2 out of 4 in the Structure of Sc-75416 Bound at the Cox-2 Active Site


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 2 of Structure of Sc-75416 Bound at the Cox-2 Active Site within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Fe605

b:31.8
occ:1.00
FE B:HEM605 0.0 31.8 1.0
NA B:HEM605 2.0 33.0 1.0
NB B:HEM605 2.0 32.7 1.0
ND B:HEM605 2.1 33.1 1.0
NC B:HEM605 2.1 32.1 1.0
NE2 B:HIS374 2.6 44.4 1.0
C4B B:HEM605 3.0 32.5 1.0
C4D B:HEM605 3.0 33.6 1.0
C1B B:HEM605 3.0 32.5 1.0
C1A B:HEM605 3.0 33.7 1.0
C1C B:HEM605 3.1 32.0 1.0
C4A B:HEM605 3.1 33.2 1.0
C1D B:HEM605 3.1 33.2 1.0
C4C B:HEM605 3.1 32.2 1.0
CD2 B:HIS374 3.3 44.5 1.0
CHA B:HEM605 3.4 34.2 1.0
CHC B:HEM605 3.4 32.5 1.0
CHB B:HEM605 3.4 32.3 1.0
CHD B:HEM605 3.5 32.5 1.0
CE1 B:HIS374 3.7 44.0 1.0
NE2 B:GLN189 4.1 36.7 1.0
C3B B:HEM605 4.2 32.4 1.0
C2B B:HEM605 4.2 32.6 1.0
C3D B:HEM605 4.3 33.5 1.0
C2A B:HEM605 4.3 34.5 1.0
C3A B:HEM605 4.3 33.4 1.0
C2C B:HEM605 4.3 31.8 1.0
C3C B:HEM605 4.3 32.2 1.0
C2D B:HEM605 4.3 33.2 1.0
NE2 B:HIS193 4.5 40.0 1.0
CG B:HIS374 4.5 43.0 1.0
CE1 B:HIS193 4.6 39.9 1.0
ND1 B:HIS374 4.7 43.0 1.0
CD B:GLN189 5.0 35.8 1.0

Iron binding site 3 out of 4 in 3mqe

Go back to Iron Binding Sites List in 3mqe
Iron binding site 3 out of 4 in the Structure of Sc-75416 Bound at the Cox-2 Active Site


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 3 of Structure of Sc-75416 Bound at the Cox-2 Active Site within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Fe605

b:33.2
occ:1.00
FE C:HEM605 0.0 33.2 1.0
NB C:HEM605 2.0 33.5 1.0
NA C:HEM605 2.0 34.3 1.0
ND C:HEM605 2.0 33.0 1.0
NC C:HEM605 2.1 33.8 1.0
NE2 C:HIS374 2.5 49.9 1.0
C4D C:HEM605 3.0 33.3 1.0
C1D C:HEM605 3.0 33.1 1.0
C1B C:HEM605 3.0 34.0 1.0
C1A C:HEM605 3.0 35.0 1.0
C4A C:HEM605 3.1 34.5 1.0
C4B C:HEM605 3.1 33.5 1.0
C4C C:HEM605 3.1 33.5 1.0
C1C C:HEM605 3.1 33.2 1.0
CD2 C:HIS374 3.3 50.6 1.0
CHA C:HEM605 3.4 34.1 1.0
CHB C:HEM605 3.4 33.9 1.0
CHD C:HEM605 3.4 33.5 1.0
CHC C:HEM605 3.4 33.4 1.0
CE1 C:HIS374 3.5 50.8 1.0
C2D C:HEM605 4.3 32.7 1.0
C3D C:HEM605 4.3 32.8 1.0
C2B C:HEM605 4.3 33.7 1.0
C2A C:HEM605 4.3 36.7 1.0
C3A C:HEM605 4.3 35.9 1.0
C3B C:HEM605 4.3 33.6 1.0
C3C C:HEM605 4.3 33.9 1.0
C2C C:HEM605 4.3 33.3 1.0
NE2 C:GLN189 4.5 45.2 1.0
CG C:HIS374 4.5 50.3 1.0
ND1 C:HIS374 4.6 51.2 1.0
NE2 C:HIS193 4.6 37.4 1.0

Iron binding site 4 out of 4 in 3mqe

Go back to Iron Binding Sites List in 3mqe
Iron binding site 4 out of 4 in the Structure of Sc-75416 Bound at the Cox-2 Active Site


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 4 of Structure of Sc-75416 Bound at the Cox-2 Active Site within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Fe605

b:34.8
occ:1.00
FE D:HEM605 0.0 34.8 1.0
NB D:HEM605 2.0 35.1 1.0
NC D:HEM605 2.0 34.8 1.0
NA D:HEM605 2.1 36.4 1.0
ND D:HEM605 2.1 35.8 1.0
NE2 D:HIS374 2.4 51.1 1.0
C1B D:HEM605 3.0 34.8 1.0
C4B D:HEM605 3.0 34.2 1.0
C4C D:HEM605 3.1 34.6 1.0
C4A D:HEM605 3.1 36.6 1.0
C1C D:HEM605 3.1 33.8 1.0
C1D D:HEM605 3.1 35.6 1.0
C1A D:HEM605 3.1 37.5 1.0
C4D D:HEM605 3.1 36.1 1.0
CD2 D:HIS374 3.2 51.3 1.0
CE1 D:HIS374 3.4 51.1 1.0
CHB D:HEM605 3.4 35.2 1.0
CHD D:HEM605 3.4 35.1 1.0
CHC D:HEM605 3.4 33.7 1.0
CHA D:HEM605 3.5 36.6 1.0
C2B D:HEM605 4.2 33.9 1.0
C3B D:HEM605 4.3 33.9 1.0
C3C D:HEM605 4.3 33.7 1.0
C2C D:HEM605 4.3 33.0 1.0
C3A D:HEM605 4.3 37.5 1.0
NE2 D:GLN189 4.3 45.6 1.0
C2D D:HEM605 4.3 35.4 1.0
C2A D:HEM605 4.3 39.4 1.0
C3D D:HEM605 4.3 35.9 1.0
NE2 D:HIS193 4.4 41.7 1.0
CG D:HIS374 4.4 50.3 1.0
ND1 D:HIS374 4.4 50.4 1.0
CE1 D:HIS193 4.7 41.5 1.0

Reference:

J.L.Wang, D.Limburg, M.J.Graneto, J.Springer, J.R.Hamper, S.Liao, J.L.Pawlitz, R.G.Kurumbail, T.Maziasz, J.J.Talley, J.R.Kiefer, J.Carter. The Novel Benzopyran Class of Selective Cyclooxygenase-2 Inhibitors. Part 2: the Second Clinical Candidate Having A Shorter and Favorable Human Half-Life. Bioorg.Med.Chem.Lett. V. 20 7159 2010.
ISSN: ISSN 0960-894X
PubMed: 20709553
DOI: 10.1016/J.BMCL.2010.07.054
Page generated: Sun Dec 13 15:12:55 2020

Last articles

Tb in 6TVY
Si in 6Y7O
Rh in 6WRM
Rh in 6WRL
Ni in 6Y8Z
Ni in 6Y8Y
Na in 6ZXZ
Na in 7ACG
Na in 6YLS
Na in 6Y8Z
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy