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Chlorine in PDB 5ikq: The Structure of Meclofenamic Acid Bound to Human Cyclooxygenase-2

Enzymatic activity of The Structure of Meclofenamic Acid Bound to Human Cyclooxygenase-2

All present enzymatic activity of The Structure of Meclofenamic Acid Bound to Human Cyclooxygenase-2:
1.14.99.1;

Protein crystallography data

The structure of The Structure of Meclofenamic Acid Bound to Human Cyclooxygenase-2, PDB code: 5ikq was solved by B.J.Orlando, M.G.Malkowski, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 39.20 / 2.41
Space group I 2 2 2
Cell size a, b, c (Å), α, β, γ (°) 120.509, 134.053, 179.382, 90.00, 90.00, 90.00
R / Rfree (%) 17.1 / 21.2

Other elements in 5ikq:

The structure of The Structure of Meclofenamic Acid Bound to Human Cyclooxygenase-2 also contains other interesting chemical elements:

Cobalt (Co) 2 atoms

Chlorine Binding Sites:

The binding sites of Chlorine atom in the The Structure of Meclofenamic Acid Bound to Human Cyclooxygenase-2 (pdb code 5ikq). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 4 binding sites of Chlorine where determined in the The Structure of Meclofenamic Acid Bound to Human Cyclooxygenase-2, PDB code: 5ikq:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in 5ikq

Go back to Chlorine Binding Sites List in 5ikq
Chlorine binding site 1 out of 4 in the The Structure of Meclofenamic Acid Bound to Human Cyclooxygenase-2


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of The Structure of Meclofenamic Acid Bound to Human Cyclooxygenase-2 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl602

b:41.5
occ:1.00
CL1 A:JMS602 0.0 41.5 1.0
C2B A:JMS602 1.7 45.2 1.0
H6 A:JMS602 2.6 44.0 1.0
C3B A:JMS602 2.7 45.8 1.0
C1B A:JMS602 2.7 44.9 1.0
HG A:LEU531 2.8 49.0 1.0
H9 A:JMS602 2.8 53.7 1.0
N A:JMS602 2.9 36.4 1.0
HA A:ALA527 2.9 35.9 1.0
H7 A:JMS602 3.0 53.7 1.0
C7B A:JMS602 3.0 44.6 1.0
HB1 A:ALA527 3.1 33.7 1.0
HD21 A:LEU531 3.1 45.8 1.0
HG11 A:VAL349 3.2 33.1 1.0
HB3 A:SER530 3.5 36.8 1.0
CG A:LEU531 3.5 37.7 1.0
HG13 A:VAL349 3.5 33.1 1.0
HD11 A:LEU531 3.6 52.1 1.0
CD2 A:LEU531 3.6 36.2 1.0
CA A:ALA527 3.6 34.1 1.0
CB A:ALA527 3.6 33.5 1.0
HB2 A:ALA527 3.7 33.7 1.0
HD23 A:LEU531 3.7 45.8 1.0
OXT A:JMS602 3.7 32.1 1.0
O A:ALA527 3.7 36.2 1.0
CG1 A:VAL349 3.8 31.9 1.0
HG A:SER530 3.8 34.8 1.0
H8 A:JMS602 4.0 53.7 1.0
C2 A:JMS602 4.0 36.2 1.0
C4B A:JMS602 4.0 45.5 1.0
HG21 A:VAL349 4.0 33.1 1.0
C6B A:JMS602 4.0 46.8 1.0
CD1 A:LEU531 4.0 39.0 1.0
C A:ALA527 4.1 35.3 1.0
OG A:SER530 4.2 30.6 1.0
CB A:SER530 4.3 31.8 1.0
H A:LEU531 4.3 39.0 1.0
HD12 A:LEU531 4.3 52.1 1.0
HG22 A:VAL349 4.3 33.1 1.0
HG12 A:VAL349 4.4 33.1 1.0
C5B A:JMS602 4.5 44.2 1.0
CG2 A:VAL349 4.5 31.4 1.0
HD22 A:LEU531 4.5 45.8 1.0
HB3 A:ALA527 4.6 33.7 1.0
C7 A:JMS602 4.6 34.0 1.0
H5 A:JMS602 4.7 45.7 1.0
N A:LEU531 4.7 35.0 1.0
C1 A:JMS602 4.7 40.3 1.0
C3 A:JMS602 4.7 37.9 1.0
H10 A:JMS602 4.8 54.9 1.0
HB2 A:SER530 4.8 36.8 1.0
CB A:LEU531 4.8 37.4 1.0
CB A:VAL349 4.8 31.4 1.0
N A:ALA527 4.9 35.4 1.0
HD13 A:LEU531 4.9 52.1 1.0

Chlorine binding site 2 out of 4 in 5ikq

Go back to Chlorine Binding Sites List in 5ikq
Chlorine binding site 2 out of 4 in the The Structure of Meclofenamic Acid Bound to Human Cyclooxygenase-2


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of The Structure of Meclofenamic Acid Bound to Human Cyclooxygenase-2 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl602

b:56.2
occ:1.00
CL2 A:JMS602 0.0 56.2 1.0
C6B A:JMS602 1.7 46.8 1.0
H5 A:JMS602 2.6 45.7 1.0
C5B A:JMS602 2.7 44.2 1.0
HG A:LEU352 2.7 45.5 1.0
C1B A:JMS602 2.8 44.9 1.0
H11 A:JMS602 2.8 53.3 1.0
C3 A:JMS602 3.0 37.9 1.0
HD23 A:LEU352 3.1 43.6 1.0
N A:JMS602 3.2 36.4 1.0
C2 A:JMS602 3.3 36.2 1.0
HG22 A:VAL523 3.4 49.1 1.0
HB3 A:LEU352 3.4 44.3 1.0
CG A:LEU352 3.5 40.6 1.0
HA A:SER353 3.5 38.4 1.0
CD2 A:LEU352 3.6 40.2 1.0
HG13 A:VAL523 3.7 46.7 1.0
HD21 A:LEU352 3.8 43.6 1.0
CB A:LEU352 3.9 39.9 1.0
HE2 A:PHE518 3.9 42.1 1.0
H6 A:JMS602 3.9 44.0 1.0
HD2 A:PHE518 4.0 46.3 1.0
C4B A:JMS602 4.0 45.5 1.0
C4 A:JMS602 4.0 37.6 1.0
C2B A:JMS602 4.0 45.2 1.0
C A:LEU352 4.1 40.6 1.0
N A:SER353 4.1 35.9 1.0
O A:LEU352 4.2 41.5 1.0
CA A:SER353 4.2 34.6 1.0
HG13 A:VAL349 4.2 33.1 1.0
HB3 A:SER353 4.2 37.7 1.0
H4 A:JMS602 4.3 45.4 1.0
CG2 A:VAL523 4.3 40.6 1.0
HA A:VAL523 4.4 52.9 1.0
C1 A:JMS602 4.4 40.3 1.0
H A:SER353 4.4 44.6 1.0
HD22 A:LEU352 4.5 43.6 1.0
C3B A:JMS602 4.5 45.8 1.0
HG21 A:VAL523 4.6 49.1 1.0
CG1 A:VAL523 4.6 39.8 1.0
CE2 A:PHE518 4.6 37.2 1.0
CD2 A:PHE518 4.7 38.6 1.0
CA A:LEU352 4.7 40.2 1.0
CB A:SER353 4.7 34.4 1.0
HB2 A:LEU352 4.7 44.3 1.0
H10 A:JMS602 4.7 54.9 1.0
CD1 A:LEU352 4.8 42.0 1.0
HG11 A:VAL523 4.8 46.7 1.0
HD11 A:LEU352 4.8 50.5 1.0
HB2 A:SER353 4.9 37.7 1.0
CB A:VAL523 4.9 40.6 1.0
C5 A:JMS602 5.0 37.9 1.0
HG23 A:VAL523 5.0 49.1 1.0

Chlorine binding site 3 out of 4 in 5ikq

Go back to Chlorine Binding Sites List in 5ikq
Chlorine binding site 3 out of 4 in the The Structure of Meclofenamic Acid Bound to Human Cyclooxygenase-2


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of The Structure of Meclofenamic Acid Bound to Human Cyclooxygenase-2 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl602

b:36.5
occ:1.00
CL1 B:JMS602 0.0 36.5 1.0
C2B B:JMS602 1.7 33.3 1.0
H7 B:JMS602 2.5 41.2 1.0
C3B B:JMS602 2.6 33.4 1.0
C1B B:JMS602 2.7 32.2 1.0
H6 B:JMS602 2.8 41.1 1.0
C7B B:JMS602 2.9 34.2 1.0
HG B:LEU532 2.9 35.5 1.0
N B:JMS602 3.0 34.1 1.0
HG11 B:VAL350 3.1 33.7 1.0
HA B:ALA528 3.1 38.5 1.0
HD21 B:LEU532 3.1 34.8 1.0
H8 B:JMS602 3.1 41.2 1.0
HB1 B:ALA528 3.2 37.2 1.0
HG13 B:VAL350 3.4 33.7 1.0
HB3 B:SER531 3.5 40.5 1.0
HG B:SER531 3.5 42.1 1.0
CG B:LEU532 3.6 29.8 1.0
CD2 B:LEU532 3.7 29.2 1.0
HD11 B:LEU532 3.7 38.8 1.0
CG1 B:VAL350 3.7 33.0 1.0
HD23 B:LEU532 3.7 34.8 1.0
CB B:ALA528 3.7 32.3 1.0
HB2 B:ALA528 3.7 37.2 1.0
H9 B:JMS602 3.8 41.2 1.0
CA B:ALA528 3.8 32.6 1.0
C4B B:JMS602 3.9 33.6 1.0
HG21 B:VAL350 3.9 40.4 1.0
O B:ALA528 3.9 31.4 1.0
OG B:SER531 3.9 34.8 1.0
C6B B:JMS602 4.0 38.1 1.0
C2 B:JMS602 4.0 33.2 1.0
OH B:JMS602 4.1 28.9 1.0
CB B:SER531 4.2 34.7 1.0
HG22 B:VAL350 4.2 40.4 1.0
CD1 B:LEU532 4.2 30.8 1.0
C B:ALA528 4.3 31.8 1.0
HG12 B:VAL350 4.4 33.7 1.0
H B:LEU532 4.4 34.6 1.0
C5B B:JMS602 4.4 35.6 1.0
CG2 B:VAL350 4.4 34.6 1.0
HD12 B:LEU532 4.5 38.8 1.0
H5 B:JMS602 4.5 43.5 1.0
HD22 B:LEU532 4.6 34.8 1.0
H10 B:JMS602 4.6 40.5 1.0
HB3 B:ALA528 4.6 37.2 1.0
HB2 B:SER531 4.7 40.5 1.0
C3 B:JMS602 4.7 36.0 1.0
CB B:VAL350 4.7 33.6 1.0
N B:LEU532 4.8 29.8 1.0
C1 B:JMS602 4.8 32.2 1.0
CB B:LEU532 4.9 30.0 1.0
C7 B:JMS602 4.9 33.8 1.0

Chlorine binding site 4 out of 4 in 5ikq

Go back to Chlorine Binding Sites List in 5ikq
Chlorine binding site 4 out of 4 in the The Structure of Meclofenamic Acid Bound to Human Cyclooxygenase-2


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of The Structure of Meclofenamic Acid Bound to Human Cyclooxygenase-2 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl602

b:70.5
occ:1.00
CL2 B:JMS602 0.0 70.5 1.0
C6B B:JMS602 1.7 38.1 1.0
C5B B:JMS602 2.6 35.6 1.0
H5 B:JMS602 2.6 43.5 1.0
H11 B:JMS602 2.6 42.9 1.0
HG B:LEU353 2.7 49.0 1.0
C1B B:JMS602 2.8 32.2 1.0
HD23 B:LEU353 3.0 46.9 1.0
C3 B:JMS602 3.0 36.0 1.0
HG22 B:VAL524 3.1 52.0 1.0
N B:JMS602 3.2 34.1 1.0
C2 B:JMS602 3.3 33.2 1.0
CG B:LEU353 3.4 40.2 1.0
HB3 B:LEU353 3.5 45.6 1.0
CD2 B:LEU353 3.5 39.3 1.0
HA B:SER354 3.6 40.9 1.0
HD21 B:LEU353 3.6 46.9 1.0
C4B B:JMS602 3.9 33.6 1.0
HG13 B:VAL524 3.9 50.7 1.0
C4 B:JMS602 3.9 35.8 1.0
H6 B:JMS602 3.9 41.1 1.0
HD2 B:PHE519 3.9 47.8 1.0
CB B:LEU353 3.9 39.3 1.0
HE2 B:PHE519 4.0 43.4 1.0
C2B B:JMS602 4.0 33.3 1.0
CG2 B:VAL524 4.0 44.1 1.0
C B:LEU353 4.1 39.5 1.0
O B:LEU353 4.1 38.6 1.0
H4 B:JMS602 4.1 43.1 1.0
N B:SER354 4.1 36.6 1.0
HG21 B:VAL524 4.2 52.0 1.0
CA B:SER354 4.3 35.6 1.0
HG13 B:VAL350 4.3 33.7 1.0
HB3 B:SER354 4.3 41.3 1.0
HA B:VAL524 4.4 48.1 1.0
C1 B:JMS602 4.4 32.2 1.0
C3B B:JMS602 4.4 33.4 1.0
HD22 B:LEU353 4.4 46.9 1.0
O B:HOH863 4.4 41.4 1.0
H B:SER354 4.5 44.0 1.0
HG23 B:VAL524 4.6 52.0 1.0
H10 B:JMS602 4.6 40.5 1.0
CD2 B:PHE519 4.6 40.7 1.0
CE2 B:PHE519 4.6 39.5 1.0
CG1 B:VAL524 4.7 43.4 1.0
CA B:LEU353 4.7 39.0 1.0
CD1 B:LEU353 4.7 41.6 1.0
HB2 B:LEU353 4.7 45.6 1.0
HD11 B:LEU353 4.8 53.2 1.0
CB B:SER354 4.8 35.4 1.0
CB B:VAL524 4.8 43.2 1.0
C5 B:JMS602 4.8 35.3 1.0
HG11 B:VAL524 4.8 50.7 1.0
HD12 B:LEU353 5.0 53.2 1.0

Reference:

B.J.Orlando, M.G.Malkowski. Substrate-Selective Inhibition of Cyclooxygeanse-2 By Fenamic Acid Derivatives Is Dependent on Peroxide Tone. J.Biol.Chem. V. 291 15069 2016.
ISSN: ESSN 1083-351X
PubMed: 27226593
DOI: 10.1074/JBC.M116.725713
Page generated: Sat Jul 12 03:09:59 2025

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