Chlorine in PDB 4rrx: Crystal Structure of Apo Murine V89W Cyclooxygenase-2 Complexed with Lumiracoxib

Enzymatic activity of Crystal Structure of Apo Murine V89W Cyclooxygenase-2 Complexed with Lumiracoxib

All present enzymatic activity of Crystal Structure of Apo Murine V89W Cyclooxygenase-2 Complexed with Lumiracoxib:
1.14.99.1;

Protein crystallography data

The structure of Crystal Structure of Apo Murine V89W Cyclooxygenase-2 Complexed with Lumiracoxib, PDB code: 4rrx was solved by S.Xu, A.L.Blobaum, S.Banerjee, L.J.Marnett, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 45.25 / 2.78
Space group I 2 2 2
Cell size a, b, c (Å), α, β, γ (°) 180.985, 132.433, 120.354, 90.00, 90.00, 90.00
R / Rfree (%) 24.9 / 27.7

Other elements in 4rrx:

The structure of Crystal Structure of Apo Murine V89W Cyclooxygenase-2 Complexed with Lumiracoxib also contains other interesting chemical elements:

Fluorine (F) 2 atoms

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Crystal Structure of Apo Murine V89W Cyclooxygenase-2 Complexed with Lumiracoxib (pdb code 4rrx). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Crystal Structure of Apo Murine V89W Cyclooxygenase-2 Complexed with Lumiracoxib, PDB code: 4rrx:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in 4rrx

Go back to Chlorine Binding Sites List in 4rrx
Chlorine binding site 1 out of 2 in the Crystal Structure of Apo Murine V89W Cyclooxygenase-2 Complexed with Lumiracoxib


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Crystal Structure of Apo Murine V89W Cyclooxygenase-2 Complexed with Lumiracoxib within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl706

b:37.3
occ:1.00
CLE A:LUR706 0.0 37.3 1.0
CAQ A:LUR706 1.8 19.2 1.0
CAH A:LUR706 2.8 16.5 1.0
CAT A:LUR706 2.8 19.5 1.0
NAM A:LUR706 3.1 10.8 1.0
CG A:LEU531 3.6 34.2 1.0
CG1 A:VAL349 3.7 34.1 1.0
CD2 A:LEU531 3.8 33.6 1.0
CA A:ALA527 3.9 35.2 1.0
CAS A:LUR706 4.0 4.2 1.0
CD1 A:LEU531 4.1 35.5 1.0
CB A:ALA527 4.1 36.0 1.0
O A:ALA527 4.1 34.5 1.0
CAF A:LUR706 4.1 15.6 1.0
CB A:SER530 4.2 32.8 1.0
OAC A:LUR706 4.2 1.7 1.0
CG2 A:VAL349 4.2 33.6 1.0
CAP A:LUR706 4.2 18.7 1.0
OG A:SER530 4.2 51.2 1.0
CAJ A:LUR706 4.5 3.6 1.0
C A:ALA527 4.5 35.1 1.0
CB A:VAL349 4.6 34.0 1.0
CAG A:LUR706 4.6 15.2 1.0
N A:LEU531 4.8 33.1 1.0
CB A:LEU531 4.9 33.9 1.0
CAR A:LUR706 4.9 3.1 1.0

Chlorine binding site 2 out of 2 in 4rrx

Go back to Chlorine Binding Sites List in 4rrx
Chlorine binding site 2 out of 2 in the Crystal Structure of Apo Murine V89W Cyclooxygenase-2 Complexed with Lumiracoxib


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Crystal Structure of Apo Murine V89W Cyclooxygenase-2 Complexed with Lumiracoxib within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl706

b:52.5
occ:1.00
CLE B:LUR706 0.0 52.5 1.0
CAQ B:LUR706 1.8 33.0 1.0
CAH B:LUR706 2.8 39.1 1.0
CAT B:LUR706 2.9 28.9 1.0
NAM B:LUR706 3.1 27.9 1.0
CG B:LEU531 3.7 37.4 1.0
CG1 B:VAL349 3.8 40.8 1.0
CD2 B:LEU531 3.9 39.1 1.0
CA B:ALA527 3.9 37.3 1.0
CAS B:LUR706 3.9 25.0 1.0
CB B:SER530 4.0 34.2 1.0
OG B:SER530 4.0 34.0 1.0
O B:ALA527 4.1 36.6 1.0
CAF B:LUR706 4.1 32.8 1.0
CB B:ALA527 4.1 39.0 1.0
CD1 B:LEU531 4.2 41.6 1.0
CG2 B:VAL349 4.2 39.5 1.0
CAP B:LUR706 4.2 28.2 1.0
OAC B:LUR706 4.4 25.6 1.0
C B:ALA527 4.5 37.0 1.0
CAJ B:LUR706 4.5 22.2 1.0
CB B:VAL349 4.6 40.3 1.0
CAG B:LUR706 4.6 30.5 1.0
N B:LEU531 4.7 34.9 1.0
CAR B:LUR706 4.8 25.9 1.0
CB B:LEU531 5.0 36.7 1.0
N B:ALA527 5.0 37.0 1.0

Reference:

A.L.Blobaum, S.Xu, S.W.Rowlinson, K.C.Duggan, S.Banerjee, S.N.Kudalkar, W.R.Birmingham, K.Ghebreselasie, L.J.Marnett. Action at A Distance: Mutations of Peripheral Residues Transform Rapid Reversible Inhibitors to Slow, Tight Binders of Cyclooxygenase-2. J.Biol.Chem. 2015.
ISSN: ESSN 1083-351X
DOI: 10.1074/JBC.M114.635987
Page generated: Sat Dec 12 11:12:07 2020

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