Atomistry » Chlorine » PDB 3n4a-3na6 » 3n8y
Atomistry »
  Chlorine »
    PDB 3n4a-3na6 »
      3n8y »

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: Sun Jul 21 00:42:54 2024

Last articles

Zn in 9JPJ
Zn in 9JP7
Zn in 9JPK
Zn in 9JPL
Zn in 9GN6
Zn in 9GN7
Zn in 9GKU
Zn in 9GKW
Zn in 9GKX
Zn in 9GL0
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy