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Chlorine in PDB 4cox: Cyclooxygenase-2 (Prostaglandin Synthase-2) Complexed with A Non- Selective Inhibitor, Indomethacin

Enzymatic activity of Cyclooxygenase-2 (Prostaglandin Synthase-2) Complexed with A Non- Selective Inhibitor, Indomethacin

All present enzymatic activity of Cyclooxygenase-2 (Prostaglandin Synthase-2) Complexed with A Non- Selective Inhibitor, Indomethacin:
1.14.99.1;

Protein crystallography data

The structure of Cyclooxygenase-2 (Prostaglandin Synthase-2) Complexed with A Non- Selective Inhibitor, Indomethacin, PDB code: 4cox was solved by R.Kurumbail, W.Stallings, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 8.00 / 2.90
Space group P 21 21 2
Cell size a, b, c (Å), α, β, γ (°) 179.800, 133.600, 118.400, 90.00, 90.00, 90.00
R / Rfree (%) 21.9 / 30.9

Other elements in 4cox:

The structure of Cyclooxygenase-2 (Prostaglandin Synthase-2) Complexed with A Non- Selective Inhibitor, Indomethacin also contains other interesting chemical elements:

Iron (Fe) 4 atoms

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Cyclooxygenase-2 (Prostaglandin Synthase-2) Complexed with A Non- Selective Inhibitor, Indomethacin (pdb code 4cox). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 4 binding sites of Chlorine where determined in the Cyclooxygenase-2 (Prostaglandin Synthase-2) Complexed with A Non- Selective Inhibitor, Indomethacin, PDB code: 4cox:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in 4cox

Go back to Chlorine Binding Sites List in 4cox
Chlorine binding site 1 out of 4 in the Cyclooxygenase-2 (Prostaglandin Synthase-2) Complexed with A Non- Selective Inhibitor, Indomethacin


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Cyclooxygenase-2 (Prostaglandin Synthase-2) Complexed with A Non- Selective Inhibitor, Indomethacin within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl701

b:2.1
occ:1.00
 CL A:IMN701 0.0 2.1 1.0
C13 A:IMN701 1.7 5.2 1.0
C12 A:IMN701 2.7 6.5 1.0
C14 A:IMN701 2.7 9.1 1.0
CB A:LEU384 3.6 2.0 1.0
CA A:GLY526 3.9 7.7 1.0
SD A:MET522 3.9 2.0 1.0
C11 A:IMN701 4.0 10.8 1.0
CE1 A:PHE381 4.0 5.2 1.0
C15 A:IMN701 4.1 11.3 1.0
CZ2 A:TRP387 4.1 2.0 1.0
C A:LEU384 4.1 11.2 1.0
O A:MET522 4.1 12.0 1.0
O A:LEU384 4.2 16.1 1.0
CG A:MET522 4.3 2.0 1.0
CD2 A:TYR385 4.3 5.0 1.0
N A:TYR385 4.4 8.6 1.0
CD1 A:LEU384 4.4 13.0 1.0
CD1 A:PHE381 4.4 4.4 1.0
NE1 A:TRP387 4.5 2.0 1.0
CG A:TYR385 4.5 5.1 1.0
CA A:LEU384 4.5 7.5 1.0
C10 A:IMN701 4.5 12.2 1.0
CE2 A:TYR385 4.5 2.0 1.0
CG A:LEU384 4.6 4.6 1.0
N A:GLY526 4.6 10.2 1.0
CE2 A:TRP387 4.6 2.0 1.0
CA A:TYR385 4.7 4.7 1.0
C A:GLY526 4.8 7.4 1.0
CD1 A:TYR385 4.9 5.7 1.0
CZ A:TYR385 5.0 4.0 1.0

Chlorine binding site 2 out of 4 in 4cox

Go back to Chlorine Binding Sites List in 4cox
Chlorine binding site 2 out of 4 in the Cyclooxygenase-2 (Prostaglandin Synthase-2) Complexed with A Non- Selective Inhibitor, Indomethacin


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Cyclooxygenase-2 (Prostaglandin Synthase-2) Complexed with A Non- Selective Inhibitor, Indomethacin within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl701

b:5.4
occ:1.00
 CL B:IMN701 0.0 5.4 1.0
C13 B:IMN701 1.7 9.4 1.0
C12 B:IMN701 2.7 14.1 1.0
C14 B:IMN701 2.7 12.5 1.0
CB B:LEU384 3.8 5.1 1.0
CZ2 B:TRP387 3.8 2.0 1.0
SD B:MET522 3.9 10.2 1.0
C11 B:IMN701 4.0 14.0 1.0
C15 B:IMN701 4.0 11.4 1.0
C B:LEU384 4.1 9.9 1.0
CA B:GLY526 4.1 7.8 1.0
CD2 B:TYR385 4.1 8.6 1.0
O B:LEU384 4.2 15.7 1.0
CE1 B:PHE381 4.2 5.1 1.0
O B:MET522 4.2 8.7 1.0
CG B:MET522 4.2 2.1 1.0
NE1 B:TRP387 4.2 2.6 1.0
N B:TYR385 4.3 9.9 1.0
CE2 B:TYR385 4.3 8.0 1.0
CE2 B:TRP387 4.4 2.0 1.0
CG B:TYR385 4.4 7.5 1.0
C10 B:IMN701 4.5 13.1 1.0
CA B:TYR385 4.6 8.2 1.0
CA B:LEU384 4.6 6.8 1.0
CD1 B:LEU384 4.6 7.0 1.0
CD1 B:PHE381 4.6 6.8 1.0
CZ B:TYR385 4.8 7.0 1.0
CG B:LEU384 4.8 5.0 1.0
CD1 B:TYR385 4.8 10.8 1.0
CH2 B:TRP387 4.8 2.0 1.0
N B:GLY526 4.9 10.0 1.0
CB B:TYR385 4.9 8.9 1.0
C B:GLY526 5.0 7.7 1.0
CE1 B:TYR385 5.0 10.1 1.0

Chlorine binding site 3 out of 4 in 4cox

Go back to Chlorine Binding Sites List in 4cox
Chlorine binding site 3 out of 4 in the Cyclooxygenase-2 (Prostaglandin Synthase-2) Complexed with A Non- Selective Inhibitor, Indomethacin


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Cyclooxygenase-2 (Prostaglandin Synthase-2) Complexed with A Non- Selective Inhibitor, Indomethacin within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl701

b:3.1
occ:1.00
 CL C:IMN701 0.0 3.1 1.0
C13 C:IMN701 1.7 5.0 1.0
C12 C:IMN701 2.6 10.1 1.0
C14 C:IMN701 2.7 9.9 1.0
CB C:LEU384 3.5 4.0 1.0
SD C:MET522 3.8 11.5 1.0
C11 C:IMN701 4.0 15.2 1.0
C C:LEU384 4.0 11.2 1.0
C15 C:IMN701 4.0 14.3 1.0
CA C:GLY526 4.0 7.3 1.0
CZ2 C:TRP387 4.1 2.0 1.0
O C:LEU384 4.1 18.1 1.0
O C:MET522 4.1 9.1 1.0
CE1 C:PHE381 4.2 4.5 1.0
CG C:MET522 4.2 2.0 1.0
N C:TYR385 4.3 6.8 1.0
CD1 C:LEU384 4.3 11.1 1.0
NE1 C:TRP387 4.3 2.0 1.0
CD2 C:TYR385 4.3 4.5 1.0
CA C:LEU384 4.4 8.9 1.0
CG C:LEU384 4.5 4.0 1.0
C10 C:IMN701 4.5 15.1 1.0
CE2 C:TRP387 4.5 2.0 1.0
CG C:TYR385 4.6 2.0 1.0
CD1 C:PHE381 4.6 2.8 1.0
CA C:TYR385 4.6 5.5 1.0
CE2 C:TYR385 4.6 7.0 1.0
N C:GLY526 4.7 9.7 1.0
C C:GLY526 4.9 6.4 1.0
CD1 C:TYR385 5.0 5.5 1.0

Chlorine binding site 4 out of 4 in 4cox

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Chlorine binding site 4 out of 4 in the Cyclooxygenase-2 (Prostaglandin Synthase-2) Complexed with A Non- Selective Inhibitor, Indomethacin


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Cyclooxygenase-2 (Prostaglandin Synthase-2) Complexed with A Non- Selective Inhibitor, Indomethacin within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Cl701

b:9.3
occ:1.00
 CL D:IMN701 0.0 9.3 1.0
C13 D:IMN701 1.7 8.2 1.0
C12 D:IMN701 2.6 12.2 1.0
C14 D:IMN701 2.7 11.9 1.0
CB D:LEU384 3.1 5.2 1.0
SD D:MET522 3.4 16.7 1.0
C D:LEU384 3.5 12.9 1.0
O D:LEU384 3.6 18.6 1.0
CA D:LEU384 3.9 7.5 1.0
CD1 D:LEU384 3.9 6.0 1.0
CG D:MET522 4.0 4.5 1.0
C11 D:IMN701 4.0 14.1 1.0
N D:TYR385 4.0 9.5 1.0
C15 D:IMN701 4.0 15.7 1.0
O D:MET522 4.1 11.8 1.0
CG D:LEU384 4.1 4.0 1.0
CA D:GLY526 4.1 8.3 1.0
NE1 D:TRP387 4.3 2.1 1.0
CZ2 D:TRP387 4.3 3.4 1.0
CE1 D:PHE381 4.4 2.0 1.0
CD2 D:TYR385 4.4 8.9 1.0
CA D:TYR385 4.5 8.8 1.0
C10 D:IMN701 4.5 14.7 1.0
CG D:TYR385 4.6 5.3 1.0
CD1 D:PHE381 4.6 3.2 1.0
CE2 D:TRP387 4.6 2.0 1.0
N D:GLY526 4.7 10.3 1.0
CD2 D:LEU384 4.7 5.6 1.0
CE2 D:TYR385 4.8 11.3 1.0
C D:MET522 4.9 8.4 1.0
CB D:TYR385 5.0 8.7 1.0

Reference:

R.G.Kurumbail, A.M.Stevens, J.K.Gierse, J.J.Mcdonald, R.A.Stegeman, J.Y.Pak, D.Gildehaus, J.M.Miyashiro, T.D.Penning, K.Seibert, P.C.Isakson, W.C.Stallings. Structural Basis For Selective Inhibition of Cyclooxygenase-2 By Anti-Inflammatory Agents. Nature V. 384 644 1996.
ISSN: ISSN 0028-0836
PubMed: 8967954
DOI: 10.1038/384644A0
Page generated: Sat Dec 12 10:30:06 2020

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