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Chlorine in PDB 1pxx: Crystal Structure of Diclofenac Bound to the Cyclooxygenase Active Site of Cox-2

Enzymatic activity of Crystal Structure of Diclofenac Bound to the Cyclooxygenase Active Site of Cox-2

All present enzymatic activity of Crystal Structure of Diclofenac Bound to the Cyclooxygenase Active Site of Cox-2:
1.14.99.1;

Protein crystallography data

The structure of Crystal Structure of Diclofenac Bound to the Cyclooxygenase Active Site of Cox-2, PDB code: 1pxx was solved by J.R.Kiefer, S.W.Rowlinson, J.J.Prusakiewicz, J.L.Pawlitz, K.R.Kozak, A.S.Kalgutkar, W.C.Stallings, L.J.Marnett, R.G.Kurumbail, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 20.00 / 2.90
Space group P 21 21 2
Cell size a, b, c (Å), α, β, γ (°) 181.145, 135.090, 124.165, 90.00, 90.00, 90.00
R / Rfree (%) 25.4 / 30.2

Other elements in 1pxx:

The structure of Crystal Structure of Diclofenac Bound to the Cyclooxygenase Active Site of Cox-2 also contains other interesting chemical elements:

Iron (Fe) 4 atoms

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Crystal Structure of Diclofenac Bound to the Cyclooxygenase Active Site of Cox-2 (pdb code 1pxx). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 8 binding sites of Chlorine where determined in the Crystal Structure of Diclofenac Bound to the Cyclooxygenase Active Site of Cox-2, PDB code: 1pxx:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8;

Chlorine binding site 1 out of 8 in 1pxx

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Chlorine binding site 1 out of 8 in the Crystal Structure of Diclofenac Bound to the Cyclooxygenase 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 Crystal Structure of Diclofenac Bound to the Cyclooxygenase Active Site of Cox-2 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl701

b:48.1
occ:1.00
 CL2 A:DIF701 0.0 48.1 1.0
C2 A:DIF701 1.7 39.5 1.0
C1 A:DIF701 2.6 38.1 1.0
C3 A:DIF701 2.8 40.6 1.0
N1 A:DIF701 3.3 35.2 1.0
C9 A:DIF701 3.4 31.2 1.0
C8 A:DIF701 3.6 30.9 1.0
CG1 A:VAL523 3.9 17.5 1.0
CG2 A:VAL523 3.9 21.1 1.0
C6 A:DIF701 3.9 40.3 1.0
C4 A:DIF701 4.0 40.3 1.0
O A:HOH5269 4.1 30.0 1.0
CA A:SER353 4.2 17.8 1.0
N A:SER353 4.3 17.2 1.0
CB A:VAL523 4.4 18.1 1.0
CB A:SER353 4.4 20.2 1.0
C10 A:DIF701 4.4 30.3 1.0
C5 A:DIF701 4.5 38.9 1.0
C A:LEU352 4.6 17.1 1.0
CG A:LEU352 4.6 15.6 1.0
CB A:LEU352 4.6 15.3 1.0
C7 A:DIF701 4.7 28.9 1.0
CA A:VAL523 4.7 16.9 1.0
O A:LEU352 4.7 21.3 1.0
CD2 A:LEU352 4.8 16.9 1.0
CG1 A:VAL349 4.9 9.1 1.0

Chlorine binding site 2 out of 8 in 1pxx

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Chlorine binding site 2 out of 8 in the Crystal Structure of Diclofenac Bound to the Cyclooxygenase 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 Crystal Structure of Diclofenac Bound to the Cyclooxygenase Active Site of Cox-2 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl701

b:46.4
occ:1.00
 CL4 A:DIF701 0.0 46.4 1.0
C4 A:DIF701 1.7 40.3 1.0
C5 A:DIF701 2.7 38.9 1.0
C3 A:DIF701 2.8 40.6 1.0
N1 A:DIF701 3.0 35.2 1.0
O2 A:DIF701 3.0 29.1 1.0
OG A:SER530 3.2 15.7 1.0
CB A:SER530 3.3 13.7 1.0
CA A:ALA527 3.9 9.5 1.0
C8 A:DIF701 3.9 30.9 1.0
O A:ALA527 3.9 17.1 1.0
C6 A:DIF701 4.0 40.3 1.0
CG A:LEU531 4.0 25.3 1.0
C2 A:DIF701 4.0 39.5 1.0
CG2 A:VAL349 4.1 14.6 1.0
C14 A:DIF701 4.2 28.8 1.0
CG1 A:VAL349 4.2 9.1 1.0
N A:LEU531 4.3 19.1 1.0
CD2 A:LEU531 4.4 25.3 1.0
CB A:ALA527 4.4 8.7 1.0
C A:ALA527 4.4 14.3 1.0
C9 A:DIF701 4.4 31.2 1.0
C1 A:DIF701 4.5 38.1 1.0
CA A:SER530 4.6 15.2 1.0
C A:SER530 4.7 17.3 1.0
CD1 A:LEU531 4.7 25.6 1.0
O A:GLY526 4.7 16.1 1.0
C7 A:DIF701 4.8 28.9 1.0
CB A:VAL349 4.8 13.7 1.0
N A:ALA527 4.8 10.8 1.0
O1 A:DIF701 4.9 28.9 1.0
C13 A:DIF701 5.0 28.0 1.0

Chlorine binding site 3 out of 8 in 1pxx

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Chlorine binding site 3 out of 8 in the Crystal Structure of Diclofenac Bound to the Cyclooxygenase 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 Crystal Structure of Diclofenac Bound to the Cyclooxygenase Active Site of Cox-2 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl1701

b:52.5
occ:1.00
 CL2 B:DIF1701 0.0 52.5 1.0
C2 B:DIF1701 1.8 44.0 1.0
C1 B:DIF1701 2.7 44.6 1.0
C3 B:DIF1701 2.8 41.3 1.0
C9 B:DIF1701 3.0 22.4 1.0
N1 B:DIF1701 3.2 31.6 1.0
C8 B:DIF1701 3.3 24.6 1.0
CG2 B:VAL1523 3.9 21.4 1.0
C10 B:DIF1701 3.9 17.2 1.0
C6 B:DIF1701 4.0 44.4 1.0
CG1 B:VAL1523 4.0 20.1 1.0
C4 B:DIF1701 4.1 41.2 1.0
CG B:LEU1352 4.3 15.5 1.0
CB B:VAL1523 4.4 21.4 1.0
C7 B:DIF1701 4.4 22.7 1.0
CD2 B:LEU1352 4.4 15.7 1.0
CB B:LEU1352 4.5 15.8 1.0
CA B:VAL1523 4.5 20.7 1.0
C5 B:DIF1701 4.6 41.2 1.0
CD2 B:PHE1518 4.6 16.3 1.0
N B:SER1353 4.6 18.0 1.0
CA B:SER1353 4.6 18.9 1.0
CE2 B:PHE1518 4.6 18.5 1.0
C B:LEU1352 4.7 16.3 1.0
O B:LEU1352 4.8 17.4 1.0
C11 B:DIF1701 4.8 13.4 1.0
CB B:SER1353 4.9 20.8 1.0

Chlorine binding site 4 out of 8 in 1pxx

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Chlorine binding site 4 out of 8 in the Crystal Structure of Diclofenac Bound to the Cyclooxygenase 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 Crystal Structure of Diclofenac Bound to the Cyclooxygenase Active Site of Cox-2 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl1701

b:51.8
occ:1.00
 CL4 B:DIF1701 0.0 51.8 1.0
C4 B:DIF1701 1.7 41.2 1.0
C5 B:DIF1701 2.7 41.2 1.0
C3 B:DIF1701 2.8 41.3 1.0
N1 B:DIF1701 3.0 31.6 1.0
O2 B:DIF1701 3.1 32.0 1.0
OG B:SER1530 3.2 12.1 1.0
CB B:SER1530 3.4 12.2 1.0
CG2 B:VAL1349 3.8 11.8 1.0
CG1 B:VAL1349 4.0 7.4 1.0
C6 B:DIF1701 4.0 44.4 1.0
C8 B:DIF1701 4.0 24.6 1.0
C2 B:DIF1701 4.0 44.0 1.0
CG B:LEU1531 4.1 25.4 1.0
CA B:ALA1527 4.2 13.5 1.0
C14 B:DIF1701 4.3 30.3 1.0
O B:ALA1527 4.3 17.2 1.0
N B:LEU1531 4.5 19.7 1.0
CB B:VAL1349 4.5 12.6 1.0
CD2 B:LEU1531 4.5 25.3 1.0
C1 B:DIF1701 4.5 44.6 1.0
C9 B:DIF1701 4.6 22.4 1.0
CB B:ALA1527 4.6 10.1 1.0
CA B:SER1530 4.7 13.1 1.0
C B:ALA1527 4.8 15.4 1.0
CD1 B:LEU1531 4.8 26.4 1.0
C B:SER1530 4.8 16.4 1.0
C7 B:DIF1701 4.9 22.7 1.0
C13 B:DIF1701 5.0 26.3 1.0
O B:GLY1526 5.0 16.6 1.0
O1 B:DIF1701 5.0 31.9 1.0

Chlorine binding site 5 out of 8 in 1pxx

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Chlorine binding site 5 out of 8 in the Crystal Structure of Diclofenac Bound to the Cyclooxygenase 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 Crystal Structure of Diclofenac Bound to the Cyclooxygenase Active Site of Cox-2 within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl2701

b:57.7
occ:1.00
 CL2 C:DIF2701 0.0 57.7 1.0
C2 C:DIF2701 1.7 47.8 1.0
C1 C:DIF2701 2.7 47.5 1.0
C3 C:DIF2701 2.7 45.2 1.0
N1 C:DIF2701 3.2 32.9 1.0
C9 C:DIF2701 3.2 31.8 1.0
C8 C:DIF2701 3.4 27.4 1.0
CG2 C:VAL2523 3.8 22.6 1.0
CG1 C:VAL2523 3.8 20.3 1.0
C6 C:DIF2701 4.0 49.5 1.0
C4 C:DIF2701 4.0 47.7 1.0
C10 C:DIF2701 4.2 29.9 1.0
CB C:VAL2523 4.2 20.7 1.0
CA C:VAL2523 4.4 21.5 1.0
C7 C:DIF2701 4.5 24.3 1.0
CA C:SER2353 4.5 18.2 1.0
CG C:LEU2352 4.5 14.9 1.0
C5 C:DIF2701 4.5 48.1 1.0
N C:SER2353 4.6 18.3 1.0
CD2 C:LEU2352 4.6 17.4 1.0
CD2 C:PHE2518 4.6 18.1 1.0
CB C:LEU2352 4.7 14.4 1.0
C C:LEU2352 4.7 17.1 1.0
CE2 C:PHE2518 4.8 19.4 1.0
CB C:SER2353 4.8 18.7 1.0
O C:LEU2352 4.8 18.4 1.0
O C:VAL2523 4.9 21.8 1.0

Chlorine binding site 6 out of 8 in 1pxx

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Chlorine binding site 6 out of 8 in the Crystal Structure of Diclofenac Bound to the Cyclooxygenase 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 Crystal Structure of Diclofenac Bound to the Cyclooxygenase Active Site of Cox-2 within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl2701

b:58.9
occ:1.00
 CL4 C:DIF2701 0.0 58.9 1.0
C4 C:DIF2701 1.7 47.7 1.0
C5 C:DIF2701 2.7 48.1 1.0
C3 C:DIF2701 2.8 45.2 1.0
N1 C:DIF2701 3.0 32.9 1.0
O2 C:DIF2701 3.1 9.7 1.0
OG C:SER2530 3.6 16.3 1.0
CB C:SER2530 3.7 14.5 1.0
CG C:LEU2531 3.9 24.2 1.0
CG1 C:VAL2349 3.9 9.6 1.0
C6 C:DIF2701 4.0 49.5 1.0
CG2 C:VAL2349 4.0 12.4 1.0
CA C:ALA2527 4.0 10.3 1.0
C8 C:DIF2701 4.0 27.4 1.0
C2 C:DIF2701 4.0 47.8 1.0
O C:ALA2527 4.2 17.3 1.0
CD2 C:LEU2531 4.2 23.0 1.0
C14 C:DIF2701 4.4 16.8 1.0
CB C:ALA2527 4.4 6.7 1.0
CD1 C:LEU2531 4.4 24.4 1.0
C1 C:DIF2701 4.5 47.5 1.0
N C:LEU2531 4.6 19.3 1.0
CB C:VAL2349 4.6 13.6 1.0
C9 C:DIF2701 4.6 31.8 1.0
C C:ALA2527 4.6 13.3 1.0
C7 C:DIF2701 4.9 24.3 1.0
C13 C:DIF2701 5.0 18.7 1.0

Chlorine binding site 7 out of 8 in 1pxx

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Chlorine binding site 7 out of 8 in the Crystal Structure of Diclofenac Bound to the Cyclooxygenase 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 Crystal Structure of Diclofenac Bound to the Cyclooxygenase Active Site of Cox-2 within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Cl3701

b:55.9
occ:1.00
 CL2 D:DIF3701 0.0 55.9 1.0
C2 D:DIF3701 1.7 44.3 1.0
C1 D:DIF3701 2.7 43.9 1.0
C3 D:DIF3701 2.8 41.5 1.0
C9 D:DIF3701 3.2 23.5 1.0
N1 D:DIF3701 3.3 33.0 1.0
C8 D:DIF3701 3.5 27.8 1.0
CG2 D:VAL3523 3.6 22.6 1.0
CG1 D:VAL3523 3.7 17.6 1.0
C6 D:DIF3701 4.0 44.6 1.0
C4 D:DIF3701 4.1 41.4 1.0
CB D:VAL3523 4.1 19.1 1.0
C10 D:DIF3701 4.2 17.3 1.0
CA D:SER3353 4.4 18.7 1.0
CA D:VAL3523 4.4 19.4 1.0
N D:SER3353 4.5 18.5 1.0
C5 D:DIF3701 4.5 42.2 1.0
C7 D:DIF3701 4.6 27.6 1.0
CG D:LEU3352 4.7 14.3 1.0
CB D:SER3353 4.7 20.4 1.0
C D:LEU3352 4.7 17.8 1.0
CB D:LEU3352 4.8 14.0 1.0
O D:LEU3352 4.8 19.2 1.0
CD2 D:PHE3518 4.8 15.0 1.0
CD2 D:LEU3352 4.8 13.8 1.0
O D:VAL3523 5.0 22.4 1.0

Chlorine binding site 8 out of 8 in 1pxx

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Chlorine binding site 8 out of 8 in the Crystal Structure of Diclofenac Bound to the Cyclooxygenase 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 Crystal Structure of Diclofenac Bound to the Cyclooxygenase Active Site of Cox-2 within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Cl3701

b:41.0
occ:1.00
 CL4 D:DIF3701 0.0 41.0 1.0
C4 D:DIF3701 1.7 41.4 1.0
C5 D:DIF3701 2.7 42.2 1.0
C3 D:DIF3701 2.8 41.5 1.0
O2 D:DIF3701 2.9 41.6 1.0
N1 D:DIF3701 3.0 33.0 1.0
OG D:SER3530 3.5 10.9 1.0
CB D:SER3530 3.6 12.9 1.0
CG2 D:VAL3349 3.9 13.8 1.0
CG1 D:VAL3349 3.9 7.3 1.0
C6 D:DIF3701 4.0 44.6 1.0
C8 D:DIF3701 4.0 27.8 1.0
C2 D:DIF3701 4.1 44.3 1.0
CG D:LEU3531 4.1 24.7 1.0
CA D:ALA3527 4.1 11.7 1.0
C14 D:DIF3701 4.2 38.1 1.0
O D:ALA3527 4.3 17.9 1.0
CD2 D:LEU3531 4.4 24.2 1.0
CB D:VAL3349 4.5 13.4 1.0
C1 D:DIF3701 4.5 43.9 1.0
N D:LEU3531 4.5 17.5 1.0
CB D:ALA3527 4.6 7.0 1.0
C9 D:DIF3701 4.6 23.5 1.0
CD1 D:LEU3531 4.7 25.9 1.0
C D:ALA3527 4.7 14.6 1.0
C7 D:DIF3701 4.8 27.6 1.0
CA D:SER3530 4.9 15.4 1.0
C13 D:DIF3701 4.9 32.3 1.0
C D:SER3530 5.0 16.8 1.0

Reference:

S.W.Rowlinson, J.R.Kiefer, J.J.Prusakiewicz, J.L.Pawlitz, K.R.Kozak, A.S.Kalgutkar, W.C.Stallings, R.G.Kurumbail, L.J.Marnett. A Novel Mechanism of Cyclooxygenase-2 Inhibition Involving Interactions with Ser-530 and Tyr-385. J.Biol.Chem. V. 278 45763 2003.
ISSN: ISSN 0021-9258
PubMed: 12925531
DOI: 10.1074/JBC.M305481200
Page generated: Sat Jul 20 01:20:31 2024

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