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:
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
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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: Fri Jul 26 09:22:53 2024
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