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Chlorine in PDB 4rrz: Crystal Structure of Apo Murine H90W Cyclooxygenase-2 Complexed with Lumiracoxib

Enzymatic activity of Crystal Structure of Apo Murine H90W Cyclooxygenase-2 Complexed with Lumiracoxib

All present enzymatic activity of Crystal Structure of Apo Murine H90W Cyclooxygenase-2 Complexed with Lumiracoxib:
1.14.99.1;

Protein crystallography data

The structure of Crystal Structure of Apo Murine H90W Cyclooxygenase-2 Complexed with Lumiracoxib, PDB code: 4rrz 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) 45.12 / 2.57
Space group C 1 2 1
Cell size a, b, c (Å), α, β, γ (°) 215.711, 121.047, 135.111, 90.00, 123.20, 90.00
R / Rfree (%) 18.4 / 21.6

Other elements in 4rrz:

The structure of Crystal Structure of Apo Murine H90W Cyclooxygenase-2 Complexed with Lumiracoxib also contains other interesting chemical elements:

Fluorine (F) 4 atoms

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Crystal Structure of Apo Murine H90W Cyclooxygenase-2 Complexed with Lumiracoxib (pdb code 4rrz). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 4 binding sites of Chlorine where determined in the Crystal Structure of Apo Murine H90W Cyclooxygenase-2 Complexed with Lumiracoxib, PDB code: 4rrz:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in 4rrz

Go back to Chlorine Binding Sites List in 4rrz
Chlorine binding site 1 out of 4 in the Crystal Structure of Apo Murine H90W 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 H90W Cyclooxygenase-2 Complexed with Lumiracoxib within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl705

b:71.1
occ:1.00
 CLE A:LUR705 0.0 71.1 1.0
CAQ A:LUR705 1.8 37.9 1.0
CAH A:LUR705 2.8 39.6 1.0
CAT A:LUR705 2.8 39.3 1.0
NAM A:LUR705 3.1 41.3 1.0
OG A:SER530 3.4 24.9 1.0
OAB A:LUR705 3.5 37.3 1.0
CB A:SER530 3.6 24.8 1.0
CD2 A:LEU531 3.6 35.6 1.0
CG1 A:VAL349 3.7 31.4 1.0
CG A:LEU531 3.7 37.4 1.0
CG2 A:VAL349 3.9 25.0 1.0
CA A:ALA527 3.9 35.0 1.0
CAS A:LUR705 4.0 38.8 1.0
CAF A:LUR705 4.1 42.3 1.0
CB A:ALA527 4.1 32.8 1.0
O A:ALA527 4.2 42.4 1.0
CAP A:LUR705 4.2 38.4 1.0
CD1 A:LEU531 4.3 42.2 1.0
CB A:VAL349 4.4 32.0 1.0
CAN A:LUR705 4.5 37.1 1.0
C A:ALA527 4.6 38.1 1.0
CAJ A:LUR705 4.6 39.9 1.0
N A:LEU531 4.6 35.7 1.0
CAG A:LUR705 4.6 41.2 1.0
CAR A:LUR705 4.9 37.0 1.0
CA A:SER530 4.9 28.4 1.0
N A:ALA527 5.0 38.2 1.0
CB A:LEU531 5.0 33.5 1.0

Chlorine binding site 2 out of 4 in 4rrz

Go back to Chlorine Binding Sites List in 4rrz
Chlorine binding site 2 out of 4 in the Crystal Structure of Apo Murine H90W 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 H90W Cyclooxygenase-2 Complexed with Lumiracoxib within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl705

b:98.2
occ:1.00
 CLE B:LUR705 0.0 98.2 1.0
CAQ B:LUR705 1.8 41.1 1.0
CAH B:LUR705 2.8 42.3 1.0
CAT B:LUR705 2.8 42.2 1.0
NAM B:LUR705 3.1 42.0 1.0
OAB B:LUR705 3.1 46.1 1.0
OG B:SER530 3.4 38.4 1.0
CG1 B:VAL349 3.6 37.3 1.0
CD2 B:LEU531 3.7 34.2 1.0
CB B:SER530 3.7 35.5 1.0
CG B:LEU531 3.8 38.6 1.0
CG2 B:VAL349 3.8 37.8 1.0
CAS B:LUR705 4.0 43.9 1.0
CA B:ALA527 4.0 42.6 1.0
CAF B:LUR705 4.1 46.6 1.0
CB B:ALA527 4.2 43.5 1.0
CAP B:LUR705 4.2 45.1 1.0
O B:ALA527 4.3 50.9 1.0
CAN B:LUR705 4.3 47.4 1.0
CB B:VAL349 4.4 39.6 1.0
CD1 B:LEU531 4.4 39.2 1.0
N B:LEU531 4.6 38.1 1.0
CAJ B:LUR705 4.6 43.6 1.0
CAG B:LUR705 4.6 45.1 1.0
C B:ALA527 4.7 46.3 1.0
CAR B:LUR705 4.9 45.9 1.0
CA B:SER530 4.9 36.4 1.0
CAL B:LUR705 5.0 47.8 1.0
CB B:LEU531 5.0 39.2 1.0

Chlorine binding site 3 out of 4 in 4rrz

Go back to Chlorine Binding Sites List in 4rrz
Chlorine binding site 3 out of 4 in the Crystal Structure of Apo Murine H90W 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 3 of Crystal Structure of Apo Murine H90W Cyclooxygenase-2 Complexed with Lumiracoxib within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl705

b:81.3
occ:1.00
 CLE C:LUR705 0.0 81.3 1.0
CAQ C:LUR705 1.8 40.2 1.0
CAH C:LUR705 2.8 40.3 1.0
CAT C:LUR705 2.8 41.2 1.0
NAM C:LUR705 3.1 40.7 1.0
OAB C:LUR705 3.3 33.7 1.0
OG C:SER530 3.4 32.3 1.0
CB C:SER530 3.6 34.0 1.0
CD2 C:LEU531 3.6 38.6 1.0
CG1 C:VAL349 3.7 32.8 1.0
CG C:LEU531 3.7 43.1 1.0
CG2 C:VAL349 3.9 34.5 1.0
CA C:ALA527 4.0 35.7 1.0
CAS C:LUR705 4.0 36.3 1.0
CAF C:LUR705 4.1 41.2 1.0
CB C:ALA527 4.1 34.4 1.0
O C:ALA527 4.1 45.3 1.0
CAP C:LUR705 4.2 42.5 1.0
CD1 C:LEU531 4.3 45.2 1.0
CB C:VAL349 4.4 33.9 1.0
CAN C:LUR705 4.5 35.3 1.0
N C:LEU531 4.6 35.4 1.0
C C:ALA527 4.6 40.0 1.0
CAJ C:LUR705 4.6 34.2 1.0
CAG C:LUR705 4.6 41.3 1.0
CAR C:LUR705 4.9 35.7 1.0
CA C:SER530 4.9 31.6 1.0
CB C:LEU531 5.0 41.2 1.0

Chlorine binding site 4 out of 4 in 4rrz

Go back to Chlorine Binding Sites List in 4rrz
Chlorine binding site 4 out of 4 in the Crystal Structure of Apo Murine H90W 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 4 of Crystal Structure of Apo Murine H90W Cyclooxygenase-2 Complexed with Lumiracoxib within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Cl705

b:71.6
occ:1.00
 CLE D:LUR705 0.0 71.6 1.0
CAQ D:LUR705 1.8 35.4 1.0
CAH D:LUR705 2.8 36.9 1.0
CAT D:LUR705 2.8 35.9 1.0
NAM D:LUR705 3.1 35.0 1.0
OAB D:LUR705 3.3 36.5 1.0
OG D:SER530 3.5 33.4 1.0
CB D:SER530 3.6 34.5 1.0
CG D:LEU531 3.7 35.0 1.0
CD2 D:LEU531 3.8 35.5 1.0
CG1 D:VAL349 3.8 32.7 1.0
CG2 D:VAL349 3.9 37.0 1.0
CAS D:LUR705 3.9 30.6 1.0
CA D:ALA527 3.9 35.9 1.0
CAF D:LUR705 4.1 34.0 1.0
O D:ALA527 4.1 37.8 1.0
CB D:ALA527 4.1 37.2 1.0
CAP D:LUR705 4.2 37.7 1.0
CD1 D:LEU531 4.3 34.4 1.0
CAN D:LUR705 4.5 37.1 1.0
CAJ D:LUR705 4.5 31.6 1.0
CB D:VAL349 4.5 36.2 1.0
C D:ALA527 4.5 36.2 1.0
N D:LEU531 4.6 32.7 1.0
CAG D:LUR705 4.6 30.7 1.0
CAR D:LUR705 4.9 31.9 1.0
CA D:SER530 4.9 32.3 1.0
CB D:LEU531 5.0 33.9 1.0
N D:ALA527 5.0 35.6 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: Fri Jul 26 01:28:21 2024

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