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Iron in PDB 3ln0: Structure of Compound 5C-S Bound at the Active Site of Cox-2

Enzymatic activity of Structure of Compound 5C-S Bound at the Active Site of Cox-2

All present enzymatic activity of Structure of Compound 5C-S Bound at the Active Site of Cox-2:
1.14.99.1;

Protein crystallography data

The structure of Structure of Compound 5C-S Bound at the Active Site of Cox-2, PDB code: 3ln0 was solved by J.R.Kiefer, R.G.Kurumbail, W.C.Stallings, J.L.Pawlitz, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 19.96 / 2.20
Space group P 21 21 2
Cell size a, b, c (Å), α, β, γ (°) 181.015, 135.201, 124.291, 90.00, 90.00, 90.00
R / Rfree (%) 20.9 / 23.8

Other elements in 3ln0:

The structure of Structure of Compound 5C-S Bound at the Active Site of Cox-2 also contains other interesting chemical elements:

Fluorine (F) 12 atoms
Chlorine (Cl) 8 atoms

Iron Binding Sites:

The binding sites of Iron atom in the Structure of Compound 5C-S Bound at the Active Site of Cox-2 (pdb code 3ln0). 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 Compound 5C-S Bound at the Active Site of Cox-2, PDB code: 3ln0:
Jump to Iron binding site number: 1; 2; 3; 4;

Iron binding site 1 out of 4 in 3ln0

Go back to Iron Binding Sites List in 3ln0
Iron binding site 1 out of 4 in the Structure of Compound 5C-S Bound at the Active Site of Cox-2


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of Structure of Compound 5C-S Bound at the Active Site of Cox-2 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Fe605

b:24.5
occ:1.00
FE A:HEM605 0.0 24.5 1.0
NC A:HEM605 2.0 25.0 1.0
NA A:HEM605 2.0 27.5 1.0
ND A:HEM605 2.1 24.9 1.0
NE2 A:HIS374 2.1 24.6 1.0
NB A:HEM605 2.1 25.5 1.0
O A:HOH4121 2.3 27.1 1.0
CD2 A:HIS374 3.0 24.3 1.0
C4C A:HEM605 3.0 24.9 1.0
C1A A:HEM605 3.0 28.2 1.0
C1D A:HEM605 3.0 24.8 1.0
C1C A:HEM605 3.0 25.3 1.0
C4A A:HEM605 3.0 28.3 1.0
C4D A:HEM605 3.1 24.3 1.0
CE1 A:HIS374 3.1 24.9 1.0
C1B A:HEM605 3.1 26.0 1.0
C4B A:HEM605 3.2 26.1 1.0
CHD A:HEM605 3.4 24.6 1.0
CHA A:HEM605 3.4 26.0 1.0
CHB A:HEM605 3.5 26.2 1.0
CHC A:HEM605 3.5 25.8 1.0
CG A:HIS374 4.1 23.7 1.0
ND1 A:HIS374 4.2 24.3 1.0
C3C A:HEM605 4.2 23.9 1.0
C2A A:HEM605 4.2 31.1 1.0
C2C A:HEM605 4.2 24.3 1.0
C3A A:HEM605 4.2 29.2 1.0
NE2 A:GLN189 4.3 20.3 1.0
C3D A:HEM605 4.3 24.0 1.0
C2D A:HEM605 4.3 24.5 1.0
C2B A:HEM605 4.4 26.5 1.0
C3B A:HEM605 4.4 26.5 1.0
NE2 A:HIS193 4.4 23.2 1.0
CE1 A:HIS193 4.8 23.5 1.0

Iron binding site 2 out of 4 in 3ln0

Go back to Iron Binding Sites List in 3ln0
Iron binding site 2 out of 4 in the Structure of Compound 5C-S Bound at the Active Site of Cox-2


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 2 of Structure of Compound 5C-S Bound at the Active Site of Cox-2 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Fe605

b:26.5
occ:1.00
FE B:HEM605 0.0 26.5 1.0
NC B:HEM605 2.0 26.7 1.0
ND B:HEM605 2.0 26.4 1.0
NA B:HEM605 2.1 28.5 1.0
NB B:HEM605 2.1 27.8 1.0
NE2 B:HIS374 2.2 24.8 1.0
C4C B:HEM605 3.0 25.8 1.0
C1D B:HEM605 3.0 25.0 1.0
C1C B:HEM605 3.0 26.3 1.0
C4D B:HEM605 3.0 25.5 1.0
CD2 B:HIS374 3.1 24.2 1.0
C1A B:HEM605 3.1 29.6 1.0
C4A B:HEM605 3.1 29.0 1.0
C4B B:HEM605 3.1 27.1 1.0
C1B B:HEM605 3.1 28.4 1.0
CE1 B:HIS374 3.2 24.9 1.0
CHD B:HEM605 3.3 25.6 1.0
CHC B:HEM605 3.4 26.8 1.0
CHA B:HEM605 3.4 28.0 1.0
CHB B:HEM605 3.5 28.8 1.0
C2C B:HEM605 4.2 25.9 1.0
C3C B:HEM605 4.2 25.5 1.0
CG B:HIS374 4.2 23.8 1.0
C2D B:HEM605 4.2 24.8 1.0
ND1 B:HIS374 4.2 24.2 1.0
C3D B:HEM605 4.2 24.9 1.0
NE2 B:GLN189 4.3 20.4 1.0
C2A B:HEM605 4.3 30.9 1.0
C3A B:HEM605 4.3 29.8 1.0
C2B B:HEM605 4.3 29.3 1.0
NE2 B:HIS193 4.3 23.5 1.0
C3B B:HEM605 4.3 29.4 1.0
O B:HOH4515 4.5 32.0 1.0
CE1 B:HIS193 4.7 23.5 1.0

Iron binding site 3 out of 4 in 3ln0

Go back to Iron Binding Sites List in 3ln0
Iron binding site 3 out of 4 in the Structure of Compound 5C-S Bound at the Active Site of Cox-2


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 3 of Structure of Compound 5C-S Bound at the Active Site of Cox-2 within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Fe605

b:25.8
occ:1.00
FE C:HEM605 0.0 25.8 1.0
NC C:HEM605 2.0 25.6 1.0
NA C:HEM605 2.0 26.9 1.0
ND C:HEM605 2.0 25.2 1.0
O C:HOH4116 2.1 30.1 1.0
NB C:HEM605 2.1 25.8 1.0
NE2 C:HIS374 2.2 24.8 1.0
C4C C:HEM605 3.0 26.1 1.0
C1C C:HEM605 3.0 25.3 1.0
C4D C:HEM605 3.0 24.8 1.0
C1D C:HEM605 3.0 24.2 1.0
C1A C:HEM605 3.0 28.7 1.0
C4A C:HEM605 3.1 27.5 1.0
CD2 C:HIS374 3.1 24.1 1.0
C4B C:HEM605 3.1 26.9 1.0
C1B C:HEM605 3.1 27.2 1.0
CE1 C:HIS374 3.2 24.8 1.0
CHD C:HEM605 3.4 24.0 1.0
CHA C:HEM605 3.4 26.0 1.0
CHC C:HEM605 3.4 27.1 1.0
CHB C:HEM605 3.5 26.8 1.0
O C:HOH4219 4.0 40.6 1.0
C3C C:HEM605 4.2 24.5 1.0
C2C C:HEM605 4.2 25.2 1.0
C3D C:HEM605 4.3 22.3 1.0
CG C:HIS374 4.3 23.7 1.0
NE2 C:GLN189 4.3 20.4 1.0
C2D C:HEM605 4.3 22.6 1.0
ND1 C:HIS374 4.3 24.4 1.0
C2A C:HEM605 4.3 29.9 1.0
C3A C:HEM605 4.3 27.9 1.0
NE2 C:HIS193 4.3 23.5 1.0
C3B C:HEM605 4.3 28.7 1.0
C2B C:HEM605 4.3 29.3 1.0
CE1 C:HIS193 4.7 23.6 1.0

Iron binding site 4 out of 4 in 3ln0

Go back to Iron Binding Sites List in 3ln0
Iron binding site 4 out of 4 in the Structure of Compound 5C-S Bound at the Active Site of Cox-2


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 4 of Structure of Compound 5C-S Bound at the Active Site of Cox-2 within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Fe605

b:22.3
occ:1.00
FE D:HEM605 0.0 22.3 1.0
NC D:HEM605 2.0 24.1 1.0
NA D:HEM605 2.0 25.6 1.0
ND D:HEM605 2.1 23.3 1.0
NE2 D:HIS374 2.1 24.7 1.0
NB D:HEM605 2.1 24.1 1.0
O D:HOH4018 2.4 23.3 1.0
CD2 D:HIS374 3.0 24.1 1.0
C1C D:HEM605 3.0 25.2 1.0
C4C D:HEM605 3.0 23.1 1.0
C1A D:HEM605 3.0 26.6 1.0
C4D D:HEM605 3.0 23.9 1.0
C1D D:HEM605 3.1 22.6 1.0
C4A D:HEM605 3.1 25.5 1.0
CE1 D:HIS374 3.1 24.7 1.0
C4B D:HEM605 3.1 24.6 1.0
C1B D:HEM605 3.2 24.9 1.0
CHD D:HEM605 3.4 22.1 1.0
CHA D:HEM605 3.4 26.0 1.0
CHC D:HEM605 3.4 24.8 1.0
CHB D:HEM605 3.6 24.6 1.0
CG D:HIS374 4.1 23.5 1.0
ND1 D:HIS374 4.2 24.2 1.0
C2C D:HEM605 4.2 24.9 1.0
C3C D:HEM605 4.2 24.9 1.0
NE2 D:GLN189 4.2 20.4 1.0
C2A D:HEM605 4.3 28.7 1.0
C3D D:HEM605 4.3 23.8 1.0
C2D D:HEM605 4.3 21.4 1.0
C3A D:HEM605 4.3 26.2 1.0
C3B D:HEM605 4.4 25.6 1.0
C2B D:HEM605 4.4 25.4 1.0
NE2 D:HIS193 4.4 23.2 1.0
O D:HOH4557 4.4 35.1 1.0
CE1 D:HIS193 4.7 23.6 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 15:11:36 2020

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