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Chlorine 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
Iron (Fe) 4 atoms

Chlorine Binding Sites:

The binding sites of Chlorine 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 Chlorine atom.
In total 8 binding sites of Chlorine where determined in the Structure of Compound 5C-S Bound at the Active Site of Cox-2, PDB code: 3ln0:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8;

Chlorine binding site 1 out of 8 in 3ln0

Go back to Chlorine Binding Sites List in 3ln0
Chlorine binding site 1 out of 8 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 Chlorine with other atoms in the Cl 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:Cl701

b:35.0
occ:1.00
CL1 A:52B701 0.0 35.0 1.0
C4 A:52B701 1.7 29.4 1.0
C5 A:52B701 2.6 28.9 1.0
C1 A:52B701 2.7 27.9 1.0
NH1 A:ARG106 3.8 47.4 1.0
CD1 A:LEU517 3.8 29.4 1.0
C2 A:52B701 3.9 28.8 1.0
C3 A:52B701 4.0 27.5 1.0
CB A:ALA513 4.0 23.8 1.0
OH A:TYR341 4.1 33.4 1.0
CZ A:ARG106 4.4 45.4 1.0
CE2 A:TYR341 4.4 31.4 1.0
C6 A:52B701 4.4 27.9 1.0
CG A:LEU517 4.5 28.3 1.0
CD A:ARG106 4.6 44.4 1.0
CG2 A:VAL102 4.7 38.1 1.0
CD2 A:LEU517 4.7 29.8 1.0
CG1 A:VAL335 4.7 24.5 1.0
CZ A:TYR341 4.8 32.0 1.0
NE A:ARG106 4.8 44.7 1.0
CA A:ALA513 4.9 24.2 1.0

Chlorine binding site 2 out of 8 in 3ln0

Go back to Chlorine Binding Sites List in 3ln0
Chlorine binding site 2 out of 8 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 Chlorine with other atoms in the Cl 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
A:Cl701

b:34.4
occ:1.00
CL2 A:52B701 0.0 34.4 1.0
C2 A:52B701 1.7 28.8 1.0
C5 A:52B701 2.7 28.9 1.0
C6 A:52B701 2.7 27.9 1.0
O11 A:52B701 2.8 26.0 1.0
CA A:SER339 3.5 27.5 1.0
CG1 A:VAL509 3.6 25.2 1.0
CB A:SER339 3.9 27.4 1.0
N A:SER339 3.9 27.1 1.0
C4 A:52B701 3.9 29.4 1.0
C3 A:52B701 4.0 27.5 1.0
CG2 A:VAL509 4.0 25.3 1.0
C9 A:52B701 4.1 26.9 1.0
C A:LEU338 4.2 27.1 1.0
O A:LEU338 4.2 27.0 1.0
CB A:VAL509 4.4 25.6 1.0
C1 A:52B701 4.5 27.9 1.0
F2 A:52B701 4.5 25.8 1.0
F1 A:52B701 4.5 27.0 1.0
OH A:TYR341 4.5 33.4 1.0
C14 A:52B701 4.6 26.4 1.0
C A:SER339 4.7 28.0 1.0
CB A:LEU338 4.7 27.2 1.0
O A:SER339 4.9 28.1 1.0
CZ A:TYR341 4.9 32.0 1.0
O A:HOH5156 5.0 32.1 1.0

Chlorine binding site 3 out of 8 in 3ln0

Go back to Chlorine Binding Sites List in 3ln0
Chlorine binding site 3 out of 8 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 Chlorine with other atoms in the Cl 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
B:Cl701

b:34.4
occ:1.00
CL1 B:52B701 0.0 34.4 1.0
C4 B:52B701 1.7 29.6 1.0
C5 B:52B701 2.6 29.6 1.0
C1 B:52B701 2.7 28.1 1.0
NH1 B:ARG106 3.7 47.4 1.0
CD1 B:LEU517 3.8 29.6 1.0
C2 B:52B701 3.9 29.8 1.0
CB B:ALA513 3.9 23.9 1.0
C3 B:52B701 4.0 28.1 1.0
OH B:TYR341 4.1 33.1 1.0
CZ B:ARG106 4.3 45.4 1.0
CE2 B:TYR341 4.5 31.4 1.0
C6 B:52B701 4.5 28.2 1.0
CD B:ARG106 4.5 44.3 1.0
CG B:LEU517 4.5 28.3 1.0
CG2 B:VAL102 4.6 38.1 1.0
NE B:ARG106 4.7 44.8 1.0
CD2 B:LEU517 4.7 29.7 1.0
CZ B:TYR341 4.8 31.9 1.0
CG1 B:VAL335 4.8 24.6 1.0
CA B:ALA513 4.9 24.2 1.0
CG B:ARG106 5.0 43.8 1.0

Chlorine binding site 4 out of 8 in 3ln0

Go back to Chlorine Binding Sites List in 3ln0
Chlorine binding site 4 out of 8 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 Chlorine with other atoms in the Cl 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
B:Cl701

b:32.1
occ:1.00
CL2 B:52B701 0.0 32.1 1.0
C2 B:52B701 1.7 29.8 1.0
C6 B:52B701 2.7 28.2 1.0
C5 B:52B701 2.7 29.6 1.0
O11 B:52B701 2.8 28.1 1.0
CG1 B:VAL509 3.5 25.1 1.0
CA B:SER339 3.6 27.6 1.0
CG2 B:VAL509 3.9 25.2 1.0
C4 B:52B701 3.9 29.6 1.0
C3 B:52B701 3.9 28.1 1.0
CB B:SER339 4.0 27.4 1.0
N B:SER339 4.0 27.2 1.0
C9 B:52B701 4.1 27.1 1.0
CB B:VAL509 4.3 25.8 1.0
C B:LEU338 4.3 27.1 1.0
O B:LEU338 4.3 26.8 1.0
F2 B:52B701 4.4 28.0 1.0
C1 B:52B701 4.4 28.1 1.0
OH B:TYR341 4.5 33.1 1.0
F1 B:52B701 4.5 27.5 1.0
C14 B:52B701 4.6 27.7 1.0
C B:SER339 4.8 27.8 1.0
CB B:LEU338 4.8 27.2 1.0
O B:SER339 4.9 28.0 1.0
CZ B:TYR341 4.9 31.9 1.0

Chlorine binding site 5 out of 8 in 3ln0

Go back to Chlorine Binding Sites List in 3ln0
Chlorine binding site 5 out of 8 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 Chlorine with other atoms in the Cl binding site number 5 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:Cl701

b:33.0
occ:1.00
CL1 C:52B701 0.0 33.0 1.0
C4 C:52B701 1.7 28.1 1.0
C5 C:52B701 2.7 27.6 1.0
C1 C:52B701 2.7 26.7 1.0
CD1 C:LEU517 3.8 29.6 1.0
NH1 C:ARG106 3.8 47.4 1.0
C2 C:52B701 3.9 27.6 1.0
CB C:ALA513 4.0 23.8 1.0
C3 C:52B701 4.0 25.8 1.0
OH C:TYR341 4.2 33.2 1.0
CG C:LEU517 4.4 28.4 1.0
C6 C:52B701 4.5 26.1 1.0
CZ C:ARG106 4.5 45.4 1.0
CE2 C:TYR341 4.5 31.4 1.0
CD2 C:LEU517 4.6 29.8 1.0
CD C:ARG106 4.7 44.3 1.0
CG2 C:VAL102 4.7 38.2 1.0
CG1 C:VAL335 4.7 24.5 1.0
NE C:ARG106 4.8 44.8 1.0
CZ C:TYR341 4.9 31.8 1.0
CA C:ALA513 4.9 24.1 1.0

Chlorine binding site 6 out of 8 in 3ln0

Go back to Chlorine Binding Sites List in 3ln0
Chlorine binding site 6 out of 8 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 Chlorine with other atoms in the Cl binding site number 6 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:Cl701

b:31.4
occ:1.00
CL2 C:52B701 0.0 31.4 1.0
C2 C:52B701 1.7 27.6 1.0
C5 C:52B701 2.7 27.6 1.0
C6 C:52B701 2.7 26.1 1.0
O11 C:52B701 2.8 25.7 1.0
CG1 C:VAL509 3.5 25.2 1.0
CA C:SER339 3.6 27.5 1.0
C4 C:52B701 3.9 28.1 1.0
CG2 C:VAL509 3.9 25.1 1.0
C3 C:52B701 3.9 25.8 1.0
CB C:SER339 4.0 27.3 1.0
N C:SER339 4.0 27.2 1.0
C9 C:52B701 4.2 24.9 1.0
C C:LEU338 4.3 27.2 1.0
O C:LEU338 4.3 26.9 1.0
CB C:VAL509 4.3 25.7 1.0
F2 C:52B701 4.4 25.1 1.0
C1 C:52B701 4.4 26.7 1.0
F1 C:52B701 4.5 26.7 1.0
OH C:TYR341 4.6 33.2 1.0
C14 C:52B701 4.6 25.7 1.0
C C:SER339 4.8 27.8 1.0
CB C:LEU338 4.8 27.3 1.0
O C:SER339 4.9 27.8 1.0
CZ C:TYR341 5.0 31.8 1.0

Chlorine binding site 7 out of 8 in 3ln0

Go back to Chlorine Binding Sites List in 3ln0
Chlorine binding site 7 out of 8 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 Chlorine with other atoms in the Cl binding site number 7 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:Cl701

b:34.6
occ:1.00
CL1 D:52B701 0.0 34.6 1.0
C4 D:52B701 1.7 30.6 1.0
C5 D:52B701 2.6 30.6 1.0
C1 D:52B701 2.7 28.6 1.0
NH1 D:ARG106 3.8 47.3 1.0
CD1 D:LEU517 3.8 29.5 1.0
C2 D:52B701 3.9 30.5 1.0
C3 D:52B701 4.0 28.7 1.0
CB D:ALA513 4.0 23.9 1.0
OH D:TYR341 4.1 33.2 1.0
CE2 D:TYR341 4.4 31.5 1.0
CZ D:ARG106 4.4 45.5 1.0
C6 D:52B701 4.5 29.3 1.0
CG D:LEU517 4.6 28.3 1.0
CD D:ARG106 4.7 44.4 1.0
CG2 D:VAL102 4.7 38.1 1.0
CG1 D:VAL335 4.7 24.5 1.0
CZ D:TYR341 4.7 31.8 1.0
CD2 D:LEU517 4.8 29.8 1.0
NE D:ARG106 4.8 44.8 1.0
CA D:ALA513 5.0 24.2 1.0

Chlorine binding site 8 out of 8 in 3ln0

Go back to Chlorine Binding Sites List in 3ln0
Chlorine binding site 8 out of 8 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 Chlorine with other atoms in the Cl binding site number 8 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:Cl701

b:35.3
occ:1.00
CL2 D:52B701 0.0 35.3 1.0
C2 D:52B701 1.7 30.5 1.0
C6 D:52B701 2.7 29.3 1.0
C5 D:52B701 2.7 30.6 1.0
O11 D:52B701 2.8 27.4 1.0
CA D:SER339 3.5 27.5 1.0
CG1 D:VAL509 3.6 25.3 1.0
CB D:SER339 3.9 27.4 1.0
N D:SER339 3.9 27.2 1.0
C4 D:52B701 3.9 30.6 1.0
C3 D:52B701 4.0 28.7 1.0
CG2 D:VAL509 4.0 25.2 1.0
C9 D:52B701 4.1 26.3 1.0
O D:LEU338 4.2 26.9 1.0
C D:LEU338 4.2 27.2 1.0
F1 D:52B701 4.4 26.9 1.0
CB D:VAL509 4.4 25.4 1.0
C1 D:52B701 4.4 28.6 1.0
F2 D:52B701 4.5 22.9 1.0
OH D:TYR341 4.6 33.2 1.0
C14 D:52B701 4.6 25.4 1.0
C D:SER339 4.7 27.9 1.0
CB D:LEU338 4.7 27.3 1.0
O D:SER339 4.8 28.1 1.0
CZ D:TYR341 4.9 31.8 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: Fri Jul 11 07:30:32 2025

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