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Chlorine in PDB 3n8y: Structure of Aspirin Acetylated Cyclooxygenase-1 in Complex with Diclofenac

Enzymatic activity of Structure of Aspirin Acetylated Cyclooxygenase-1 in Complex with Diclofenac

All present enzymatic activity of Structure of Aspirin Acetylated Cyclooxygenase-1 in Complex with Diclofenac:
1.14.99.1;

Protein crystallography data

The structure of Structure of Aspirin Acetylated Cyclooxygenase-1 in Complex with Diclofenac, PDB code: 3n8y was solved by R.S.Sidhu, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 29.84 / 2.60
Space group P 65
Cell size a, b, c (Å), α, β, γ (°) 182.327, 182.327, 103.106, 90.00, 90.00, 120.00
R / Rfree (%) 18.4 / 20

Other elements in 3n8y:

The structure of Structure of Aspirin Acetylated Cyclooxygenase-1 in Complex with Diclofenac also contains other interesting chemical elements:

Iron (Fe) 2 atoms

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Structure of Aspirin Acetylated Cyclooxygenase-1 in Complex with Diclofenac (pdb code 3n8y). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 4 binding sites of Chlorine where determined in the Structure of Aspirin Acetylated Cyclooxygenase-1 in Complex with Diclofenac, PDB code: 3n8y:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in 3n8y

Go back to Chlorine Binding Sites List in 3n8y
Chlorine binding site 1 out of 4 in the Structure of Aspirin Acetylated Cyclooxygenase-1 in Complex with Diclofenac


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Structure of Aspirin Acetylated Cyclooxygenase-1 in Complex with Diclofenac within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl701

b:50.2
occ:1.00
 CL2 A:DIF701 0.0 50.2 1.0
C2 A:DIF701 1.8 48.8 1.0
C1 A:DIF701 2.8 49.0 1.0
C3 A:DIF701 2.8 48.0 1.0
N1 A:DIF701 3.0 47.7 1.0
C8 A:DIF701 3.3 47.5 1.0
CD1 A:ILE523 3.4 41.9 1.0
C9 A:DIF701 3.5 47.8 1.0
CG A:LEU352 3.6 39.9 1.0
CD1 A:LEU352 3.6 39.9 1.0
CA A:SER353 3.6 41.0 1.0
CB A:SER353 3.7 40.5 1.0
N A:SER353 3.8 40.7 1.0
C6 A:DIF701 4.1 48.7 1.0
C4 A:DIF701 4.1 47.8 1.0
C A:LEU352 4.1 41.0 1.0
C7 A:DIF701 4.3 47.4 1.0
O A:LEU352 4.3 41.5 1.0
CZ A:PHE518 4.4 41.0 1.0
C10 A:DIF701 4.5 47.8 1.0
CD2 A:LEU352 4.5 39.5 1.0
O A:VAL349 4.5 38.9 1.0
C5 A:DIF701 4.6 48.0 1.0
CG1 A:VAL349 4.7 37.6 1.0
CB A:LEU352 4.7 40.4 1.0
CG1 A:ILE523 4.7 42.0 1.0
CG2 A:ILE523 4.7 40.7 1.0
CE2 A:PHE518 4.7 41.5 1.0
C13 A:DIF701 4.9 47.3 1.0
OG A:SER353 5.0 40.9 1.0
CA A:LEU352 5.0 40.8 1.0

Chlorine binding site 2 out of 4 in 3n8y

Go back to Chlorine Binding Sites List in 3n8y
Chlorine binding site 2 out of 4 in the Structure of Aspirin Acetylated Cyclooxygenase-1 in Complex with Diclofenac


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Structure of Aspirin Acetylated Cyclooxygenase-1 in Complex with Diclofenac within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl701

b:47.6
occ:1.00
 CL4 A:DIF701 0.0 47.6 1.0
C4 A:DIF701 1.8 47.8 1.0
C5 A:DIF701 2.8 48.0 1.0
C3 A:DIF701 2.8 48.0 1.0
N1 A:DIF701 3.0 47.7 1.0
OG A:SER530 3.4 36.5 1.0
O2 A:DIF701 3.4 46.7 1.0
CB A:SER530 3.6 36.3 1.0
CG A:LEU531 3.6 36.7 1.0
CD2 A:LEU531 3.7 36.6 1.0
C8 A:DIF701 3.7 47.5 1.0
CA A:ALA527 3.9 37.1 1.0
O A:ALA527 3.9 36.3 1.0
CB A:ALA527 4.0 37.5 1.0
C2 A:DIF701 4.1 48.8 1.0
C6 A:DIF701 4.1 48.7 1.0
CG1 A:VAL349 4.1 37.6 1.0
CG2 A:VAL349 4.3 36.9 1.0
C9 A:DIF701 4.3 47.8 1.0
CD1 A:LEU531 4.3 37.2 1.0
C14 A:DIF701 4.4 47.0 1.0
C A:ALA527 4.4 36.7 1.0
N A:LEU531 4.4 36.1 1.0
C1 A:DIF701 4.6 49.0 1.0
C7 A:DIF701 4.6 47.4 1.0
CA A:SER530 4.8 36.0 1.0
C A:SER530 4.8 35.8 1.0
CB A:LEU531 4.8 36.3 1.0
C13 A:DIF701 4.8 47.3 1.0
CB A:VAL349 4.9 37.5 1.0
N A:ALA527 5.0 37.4 1.0

Chlorine binding site 3 out of 4 in 3n8y

Go back to Chlorine Binding Sites List in 3n8y
Chlorine binding site 3 out of 4 in the Structure of Aspirin Acetylated Cyclooxygenase-1 in Complex with Diclofenac


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Structure of Aspirin Acetylated Cyclooxygenase-1 in Complex with Diclofenac within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl585

b:23.9
occ:0.30
 CL2 B:DIF585 0.0 23.9 0.3
C6 B:SAL900 1.7 34.5 0.7
C2 B:DIF585 1.8 23.9 0.3
C1 B:SAL900 2.0 34.5 0.7
C1' B:SAL900 2.1 34.9 0.7
O2' B:SAL900 2.2 35.1 0.7
C9 B:DIF585 2.7 23.4 0.3
C3 B:DIF585 2.8 23.7 0.3
C1 B:DIF585 2.8 23.9 0.3
C8 B:DIF585 2.9 23.4 0.3
O1' B:SAL900 2.9 35.2 0.7
C5 B:SAL900 3.0 34.4 0.7
N1 B:DIF585 3.0 23.6 0.3
C2 B:SAL900 3.3 34.3 0.7
CD1 B:ILE523 3.5 44.1 1.0
C10 B:DIF585 3.5 23.3 0.3
CD2 B:LEU352 3.5 41.6 1.0
C7 B:DIF585 3.8 23.1 0.3
C4 B:SAL900 4.0 34.5 0.7
CG B:LEU352 4.0 42.4 1.0
CB B:SER353 4.0 42.9 1.0
C4 B:DIF585 4.1 23.7 0.3
C6 B:DIF585 4.1 23.9 0.3
C3 B:SAL900 4.1 34.5 0.7
N B:SER353 4.2 43.1 1.0
CA B:SER353 4.2 43.5 1.0
O2 B:SAL900 4.2 34.2 0.7
C11 B:DIF585 4.3 23.1 0.3
CB B:LEU352 4.4 42.1 1.0
C12 B:DIF585 4.5 23.1 0.3
CG1 B:VAL349 4.5 39.3 1.0
C5 B:DIF585 4.6 23.8 0.3
C B:LEU352 4.6 43.4 1.0
C13 B:DIF585 4.7 22.9 0.3
CG1 B:ILE523 4.8 44.6 1.0
O B:VAL349 4.9 41.1 1.0
CZ B:PHE518 4.9 43.3 1.0
O2 B:DIF585 4.9 22.7 0.3
CG2 B:ILE523 5.0 43.5 1.0

Chlorine binding site 4 out of 4 in 3n8y

Go back to Chlorine Binding Sites List in 3n8y
Chlorine binding site 4 out of 4 in the Structure of Aspirin Acetylated Cyclooxygenase-1 in Complex with Diclofenac


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Structure of Aspirin Acetylated Cyclooxygenase-1 in Complex with Diclofenac within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl585

b:23.6
occ:0.30
 CL4 B:DIF585 0.0 23.6 0.3
O2 B:SAL900 1.4 34.2 0.7
C4 B:DIF585 1.8 23.7 0.3
C2 B:SAL900 2.3 34.3 0.7
C3 B:SAL900 2.6 34.5 0.7
O2 B:DIF585 2.7 22.7 0.3
CD2 B:LEU531 2.7 39.0 0.3
C5 B:DIF585 2.8 23.8 0.3
C3 B:DIF585 2.8 23.7 0.3
OG B:OAS530 2.8 36.6 0.3
CG B:LEU531 2.8 39.1 0.7
N1 B:DIF585 3.0 23.6 0.3
CG B:LEU531 3.1 39.0 0.3
CD2 B:LEU531 3.1 39.1 0.7
OG B:OAS530 3.3 38.6 0.7
CD1 B:LEU531 3.5 39.6 0.7
C1 B:SAL900 3.6 34.5 0.7
C14 B:DIF585 3.9 22.8 0.3
CB B:OAS530 3.9 38.4 0.7
N B:LEU531 3.9 38.3 0.3
O B:ALA527 3.9 38.2 1.0
C4 B:SAL900 4.0 34.5 0.7
N B:LEU531 4.0 38.1 0.7
C8 B:DIF585 4.0 23.4 0.3
C2 B:DIF585 4.1 23.9 0.3
C6 B:DIF585 4.1 23.9 0.3
CD1 B:LEU531 4.1 39.6 0.3
CB B:OAS530 4.1 36.5 0.3
CB B:LEU531 4.1 38.5 0.7
O1' B:SAL900 4.1 35.2 0.7
C B:OAS530 4.2 35.9 0.3
CA B:ALA527 4.2 39.3 1.0
CG2 B:VAL349 4.2 38.5 1.0
C1' B:SAL900 4.2 34.9 0.7
CB B:LEU531 4.3 38.5 0.3
CA B:LEU531 4.3 38.1 0.3
CA B:LEU531 4.3 38.1 0.7
CB B:ALA527 4.4 39.9 1.0
CG1 B:VAL349 4.4 39.3 1.0
O1 B:DIF585 4.5 22.8 0.3
C B:OAS530 4.5 37.8 0.7
C1A B:OAS530 4.5 39.0 0.7
C B:ALA527 4.5 38.7 1.0
C1 B:DIF585 4.6 23.9 0.3
C6 B:SAL900 4.7 34.5 0.7
C9 B:DIF585 4.7 23.4 0.3
CA B:OAS530 4.7 36.1 0.3
CA B:OAS530 4.8 38.0 0.7
C5 B:SAL900 4.8 34.4 0.7
OAC B:OAS530 4.8 39.5 0.7
C7 B:DIF585 4.9 23.1 0.3
C13 B:DIF585 5.0 22.9 0.3
CB B:VAL349 5.0 39.1 1.0

Reference:

R.S.Sidhu, J.Y.Lee, C.Yuan, W.L.Smith. Comparison of Cyclooxygenase-1 Crystal Structures: Cross-Talk Between Monomers Comprising Cyclooxygenase-1 Homodimers Biochemistry V. 49 7069 2010.
ISSN: ISSN 0006-2960
PubMed: 20669977
DOI: 10.1021/BI1003298
Page generated: Sat Dec 12 09:56:52 2020

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