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Fluorine in PDB 5jw1: Crystal Structure of Celecoxib Bound to S121P Murine Cox-2 Mutant

Enzymatic activity of Crystal Structure of Celecoxib Bound to S121P Murine Cox-2 Mutant

All present enzymatic activity of Crystal Structure of Celecoxib Bound to S121P Murine Cox-2 Mutant:
1.14.99.1;

Protein crystallography data

The structure of Crystal Structure of Celecoxib Bound to S121P Murine Cox-2 Mutant, PDB code: 5jw1 was solved by M.G.Malkowski, B.J.Orlando, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 30.00 / 2.82
Space group I 2 2 2
Cell size a, b, c (Å), α, β, γ (°) 120.362, 132.198, 180.392, 90.00, 90.00, 90.00
R / Rfree (%) 18.9 / 22.6

Other elements in 5jw1:

The structure of Crystal Structure of Celecoxib Bound to S121P Murine Cox-2 Mutant also contains other interesting chemical elements:

Cobalt (Co) 2 atoms

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Crystal Structure of Celecoxib Bound to S121P Murine Cox-2 Mutant (pdb code 5jw1). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 6 binding sites of Fluorine where determined in the Crystal Structure of Celecoxib Bound to S121P Murine Cox-2 Mutant, PDB code: 5jw1:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6;

Fluorine binding site 1 out of 6 in 5jw1

Go back to Fluorine Binding Sites List in 5jw1
Fluorine binding site 1 out of 6 in the Crystal Structure of Celecoxib Bound to S121P Murine Cox-2 Mutant


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Crystal Structure of Celecoxib Bound to S121P Murine Cox-2 Mutant within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F602

b:50.0
occ:1.00
 F3 A:CEL602 0.0 50.0 1.0
C4 A:CEL602 1.3 40.8 1.0
F2 A:CEL602 2.2 40.4 1.0
F1 A:CEL602 2.2 50.0 1.0
C1 A:CEL602 2.3 39.0 1.0
N1 A:CEL602 2.8 38.8 1.0
CE2 A:TYR356 3.5 36.5 1.0
C2 A:CEL602 3.6 38.4 1.0
CD2 A:LEU360 3.6 36.1 1.0
CD1 A:LEU360 3.7 35.1 1.0
CD2 A:TYR356 4.1 37.0 1.0
N2 A:CEL602 4.1 39.6 1.0
CG A:LEU360 4.3 35.9 1.0
CG1 A:VAL350 4.3 33.5 1.0
CG1 A:VAL117 4.3 38.5 1.0
CZ A:TYR356 4.4 36.5 1.0
CB A:SER354 4.5 35.7 1.0
C3 A:CEL602 4.5 38.0 1.0
OH A:TYR356 4.5 42.7 1.0

Fluorine binding site 2 out of 6 in 5jw1

Go back to Fluorine Binding Sites List in 5jw1
Fluorine binding site 2 out of 6 in the Crystal Structure of Celecoxib Bound to S121P Murine Cox-2 Mutant


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Crystal Structure of Celecoxib Bound to S121P Murine Cox-2 Mutant within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F602

b:40.4
occ:1.00
 F2 A:CEL602 0.0 40.4 1.0
C4 A:CEL602 1.3 40.8 1.0
F3 A:CEL602 2.2 50.0 1.0
F1 A:CEL602 2.2 50.0 1.0
C1 A:CEL602 2.3 39.0 1.0
C2 A:CEL602 3.2 38.4 1.0
N1 A:CEL602 3.2 38.8 1.0
CD1 A:LEU532 3.7 41.7 1.0
CG1 A:VAL117 3.9 38.5 1.0
CB A:ALA528 4.2 33.5 1.0
C3 A:CEL602 4.3 38.0 1.0
N2 A:CEL602 4.3 39.6 1.0
CG A:LEU532 4.6 53.8 1.0
CE2 A:TYR356 4.8 36.5 1.0
OH A:TYR356 4.9 42.7 1.0

Fluorine binding site 3 out of 6 in 5jw1

Go back to Fluorine Binding Sites List in 5jw1
Fluorine binding site 3 out of 6 in the Crystal Structure of Celecoxib Bound to S121P Murine Cox-2 Mutant


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Crystal Structure of Celecoxib Bound to S121P Murine Cox-2 Mutant within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F602

b:50.0
occ:1.00
 F1 A:CEL602 0.0 50.0 1.0
C4 A:CEL602 1.3 40.8 1.0
F3 A:CEL602 2.2 50.0 1.0
F2 A:CEL602 2.2 40.4 1.0
C1 A:CEL602 2.3 39.0 1.0
C2 A:CEL602 2.9 38.4 1.0
CG1 A:VAL350 3.4 33.5 1.0
CD1 A:LEU532 3.5 41.7 1.0
N1 A:CEL602 3.6 38.8 1.0
CD2 A:LEU532 3.6 39.9 1.0
CG A:LEU532 3.8 53.8 1.0
CD1 A:LEU360 4.0 35.1 1.0
C3 A:CEL602 4.2 38.0 1.0
N2 A:CEL602 4.5 39.6 1.0
CD2 A:LEU360 4.5 36.1 1.0
CG1 A:VAL117 4.6 38.5 1.0
CB A:VAL350 4.7 33.2 1.0
CG A:LEU360 4.9 35.9 1.0

Fluorine binding site 4 out of 6 in 5jw1

Go back to Fluorine Binding Sites List in 5jw1
Fluorine binding site 4 out of 6 in the Crystal Structure of Celecoxib Bound to S121P Murine Cox-2 Mutant


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Crystal Structure of Celecoxib Bound to S121P Murine Cox-2 Mutant within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F602

b:47.2
occ:1.00
 F3 B:CEL602 0.0 47.2 1.0
C4 B:CEL602 1.3 53.0 1.0
F1 B:CEL602 2.2 44.9 1.0
F2 B:CEL602 2.2 48.1 1.0
C1 B:CEL602 2.3 44.6 1.0
N1 B:CEL602 3.1 50.0 1.0
C2 B:CEL602 3.4 43.6 1.0
CG1 B:VAL117 3.6 49.2 1.0
NH2 B:ARG121 3.8 65.2 1.0
NH1 B:ARG121 4.1 60.7 1.0
CD1 B:LEU532 4.2 37.7 1.0
N2 B:CEL602 4.3 43.1 1.0
CE2 B:TYR356 4.3 41.2 1.0
CZ B:ARG121 4.4 75.2 1.0
C3 B:CEL602 4.4 43.5 1.0
CB B:ALA528 4.8 38.2 1.0
OH B:TYR356 4.9 41.5 1.0
CG B:LEU532 5.0 36.8 1.0

Fluorine binding site 5 out of 6 in 5jw1

Go back to Fluorine Binding Sites List in 5jw1
Fluorine binding site 5 out of 6 in the Crystal Structure of Celecoxib Bound to S121P Murine Cox-2 Mutant


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 5 of Crystal Structure of Celecoxib Bound to S121P Murine Cox-2 Mutant within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F602

b:48.1
occ:1.00
 F2 B:CEL602 0.0 48.1 1.0
C4 B:CEL602 1.3 53.0 1.0
F3 B:CEL602 2.2 47.2 1.0
F1 B:CEL602 2.2 44.9 1.0
C1 B:CEL602 2.3 44.6 1.0
C2 B:CEL602 2.8 43.6 1.0
CD1 B:LEU532 3.4 37.7 1.0
CD2 B:LEU532 3.5 36.5 1.0
CG B:LEU532 3.5 36.8 1.0
N1 B:CEL602 3.6 50.0 1.0
CG1 B:VAL350 3.7 36.9 1.0
C3 B:CEL602 4.1 43.5 1.0
N2 B:CEL602 4.5 43.1 1.0
CG1 B:VAL117 4.6 49.2 1.0
CD1 B:LEU360 4.7 38.5 1.0
O B:ALA528 5.0 36.9 1.0
NH1 B:ARG121 5.0 60.7 1.0

Fluorine binding site 6 out of 6 in 5jw1

Go back to Fluorine Binding Sites List in 5jw1
Fluorine binding site 6 out of 6 in the Crystal Structure of Celecoxib Bound to S121P Murine Cox-2 Mutant


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 6 of Crystal Structure of Celecoxib Bound to S121P Murine Cox-2 Mutant within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F602

b:44.9
occ:1.00
 F1 B:CEL602 0.0 44.9 1.0
C4 B:CEL602 1.3 53.0 1.0
F3 B:CEL602 2.2 47.2 1.0
F2 B:CEL602 2.2 48.1 1.0
C1 B:CEL602 2.3 44.6 1.0
N1 B:CEL602 2.9 50.0 1.0
CD1 B:LEU360 3.3 38.5 1.0
C2 B:CEL602 3.5 43.6 1.0
CG1 B:VAL350 3.6 36.9 1.0
CD2 B:LEU360 3.8 39.7 1.0
CE2 B:TYR356 4.1 41.2 1.0
CG B:LEU360 4.2 39.1 1.0
N2 B:CEL602 4.2 43.1 1.0
CD2 B:TYR356 4.4 42.6 1.0
C3 B:CEL602 4.5 43.5 1.0
CG1 B:VAL117 4.6 49.2 1.0
CB B:SER354 4.6 39.7 1.0
OG B:SER354 4.9 39.8 1.0

Reference:

L.Dong, C.Yuan, B.J.Orlando, M.G.Malkowski, W.L.Smith. Fatty Acid Binding to the Allosteric Subunit of Cyclooxygenase-2 Relieves A Tonic Inhibition of the Catalytic Subunit. J.Biol.Chem. V. 291 25641 2016.
ISSN: ESSN 1083-351X
PubMed: 27756840
DOI: 10.1074/JBC.M116.757310
Page generated: Thu Aug 1 10:43:36 2024

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