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Chlorine in PDB 6bl4: Crystal Complex of Cyclooxygenase-2 with Indomethacin-Ethylenediamine- Dansyl Conjugate

Enzymatic activity of Crystal Complex of Cyclooxygenase-2 with Indomethacin-Ethylenediamine- Dansyl Conjugate

All present enzymatic activity of Crystal Complex of Cyclooxygenase-2 with Indomethacin-Ethylenediamine- Dansyl Conjugate:
1.14.99.1;

Protein crystallography data

The structure of Crystal Complex of Cyclooxygenase-2 with Indomethacin-Ethylenediamine- Dansyl Conjugate, PDB code: 6bl4 was solved by S.Xu, M.J.Uddin, S.Banerjee, L.J.Marnett, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 111.96 / 2.22
Space group C 1 2 1
Cell size a, b, c (Å), α, β, γ (°) 214.795, 120.414, 134.417, 90.00, 123.60, 90.00
R / Rfree (%) 18.9 / 22

Other elements in 6bl4:

The structure of Crystal Complex of Cyclooxygenase-2 with Indomethacin-Ethylenediamine- Dansyl Conjugate also contains other interesting chemical elements:

Iron (Fe) 4 atoms

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Crystal Complex of Cyclooxygenase-2 with Indomethacin-Ethylenediamine- Dansyl Conjugate (pdb code 6bl4). 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 Complex of Cyclooxygenase-2 with Indomethacin-Ethylenediamine- Dansyl Conjugate, PDB code: 6bl4:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in 6bl4

Go back to Chlorine Binding Sites List in 6bl4
Chlorine binding site 1 out of 4 in the Crystal Complex of Cyclooxygenase-2 with Indomethacin-Ethylenediamine- Dansyl Conjugate


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Crystal Complex of Cyclooxygenase-2 with Indomethacin-Ethylenediamine- Dansyl Conjugate within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl706

b:36.1
occ:1.00
 CLAX A:DXS706 0.0 36.1 1.0
CAU A:DXS706 1.6 27.5 1.0
CAV A:DXS706 2.6 26.7 1.0
CAT A:DXS706 2.6 21.1 1.0
CD1 A:LEU384 3.4 40.9 1.0
CZ2 A:TRP387 3.4 21.0 1.0
SD A:MET522 3.7 29.2 1.0
CA A:GLY526 3.8 25.6 1.0
CAW A:DXS706 3.8 27.2 1.0
CAS A:DXS706 3.9 22.3 1.0
O A:MET522 4.1 27.2 1.0
CG A:MET522 4.1 29.6 1.0
CE2 A:TRP387 4.1 22.4 1.0
NE1 A:TRP387 4.2 24.1 1.0
O A:LEU384 4.2 32.8 1.0
CAR A:DXS706 4.4 26.3 1.0
CH2 A:TRP387 4.4 18.4 1.0
CD1 A:TYR385 4.5 28.8 1.0
CE1 A:PHE381 4.5 29.3 1.0
C A:GLY526 4.5 26.9 1.0
C A:LEU384 4.6 31.4 1.0
CE1 A:TYR385 4.6 28.8 1.0
CG A:LEU384 4.6 37.8 1.0
CG A:TYR385 4.7 26.7 1.0
N A:GLY526 4.7 24.0 1.0
O A:GLY526 4.8 31.4 1.0
N A:TYR385 4.8 26.7 1.0
CA A:TYR385 4.9 22.1 1.0
CB A:LEU384 4.9 37.5 1.0
C A:MET522 4.9 28.6 1.0
CD1 A:PHE381 5.0 28.9 1.0
CZ A:TYR385 5.0 31.9 1.0

Chlorine binding site 2 out of 4 in 6bl4

Go back to Chlorine Binding Sites List in 6bl4
Chlorine binding site 2 out of 4 in the Crystal Complex of Cyclooxygenase-2 with Indomethacin-Ethylenediamine- Dansyl Conjugate


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Crystal Complex of Cyclooxygenase-2 with Indomethacin-Ethylenediamine- Dansyl Conjugate within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl706

b:35.5
occ:1.00
 CLAX B:DXS706 0.0 35.5 1.0
CAU B:DXS706 1.7 31.8 1.0
CAT B:DXS706 2.7 29.7 1.0
CAV B:DXS706 2.7 28.2 1.0
CZ2 B:TRP387 3.4 28.4 1.0
CD1 B:LEU384 3.4 46.8 1.0
SD B:MET522 3.8 33.3 1.0
O B:LEU384 3.9 42.3 1.0
CAS B:DXS706 4.0 30.6 1.0
NE1 B:TRP387 4.0 28.4 1.0
CE2 B:TRP387 4.0 29.1 1.0
CAW B:DXS706 4.0 30.2 1.0
CA B:GLY526 4.0 31.7 1.0
CG B:MET522 4.3 30.6 1.0
O B:MET522 4.3 21.4 1.0
C B:LEU384 4.3 36.9 1.0
CD1 B:TYR385 4.4 28.9 1.0
CH2 B:TRP387 4.4 25.3 1.0
CG B:TYR385 4.4 26.0 1.0
N B:TYR385 4.5 27.6 1.0
CE1 B:PHE381 4.5 29.8 1.0
CAR B:DXS706 4.5 32.3 1.0
CA B:TYR385 4.6 23.7 1.0
CG B:LEU384 4.6 44.5 1.0
CE1 B:TYR385 4.6 29.5 1.0
CB B:LEU384 4.7 44.2 1.0
CD2 B:TYR385 4.7 22.1 1.0
C B:GLY526 4.8 30.1 1.0
CZ B:TYR385 4.9 31.4 1.0
CB B:TYR385 4.9 26.0 1.0
N B:GLY526 4.9 34.6 1.0
CD1 B:PHE381 4.9 29.2 1.0
CE2 B:TYR385 4.9 25.2 1.0

Chlorine binding site 3 out of 4 in 6bl4

Go back to Chlorine Binding Sites List in 6bl4
Chlorine binding site 3 out of 4 in the Crystal Complex of Cyclooxygenase-2 with Indomethacin-Ethylenediamine- Dansyl Conjugate


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Crystal Complex of Cyclooxygenase-2 with Indomethacin-Ethylenediamine- Dansyl Conjugate within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl706

b:32.2
occ:1.00
 CLAX C:DXS706 0.0 32.2 1.0
CAU C:DXS706 1.6 29.4 1.0
CAV C:DXS706 2.6 26.1 1.0
CAT C:DXS706 2.6 30.0 1.0
CZ2 C:TRP387 3.5 23.6 1.0
CAW C:DXS706 3.8 24.2 1.0
CAS C:DXS706 3.8 29.5 1.0
SD C:MET522 3.9 25.0 1.0
CA C:GLY526 3.9 25.9 1.0
CE2 C:TRP387 4.1 25.5 1.0
NE1 C:TRP387 4.1 27.5 1.0
CB C:LEU384 4.1 30.3 1.0
CD1 C:LEU384 4.2 44.9 1.0
O C:MET522 4.2 21.4 1.0
CG C:MET522 4.3 25.6 1.0
CE1 C:PHE381 4.3 28.4 1.0
CAR C:DXS706 4.4 28.1 1.0
CD1 C:TYR385 4.4 23.1 1.0
CH2 C:TRP387 4.4 21.3 1.0
O C:LEU384 4.5 31.6 1.0
CG C:TYR385 4.5 27.9 1.0
C C:LEU384 4.5 30.4 1.0
C C:GLY526 4.6 23.1 1.0
CE1 C:TYR385 4.6 21.8 1.0
N C:TYR385 4.6 29.3 1.0
CA C:TYR385 4.7 26.2 1.0
CD1 C:PHE381 4.7 24.4 1.0
CD2 C:TYR385 4.8 29.1 1.0
N C:GLY526 4.8 29.9 1.0
CG C:LEU384 4.8 39.4 1.0
CZ C:TYR385 4.9 25.7 1.0
O C:GLY526 4.9 18.6 1.0
CE2 C:TYR385 4.9 27.8 1.0
CB C:TYR385 5.0 27.8 1.0

Chlorine binding site 4 out of 4 in 6bl4

Go back to Chlorine Binding Sites List in 6bl4
Chlorine binding site 4 out of 4 in the Crystal Complex of Cyclooxygenase-2 with Indomethacin-Ethylenediamine- Dansyl Conjugate


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Crystal Complex of Cyclooxygenase-2 with Indomethacin-Ethylenediamine- Dansyl Conjugate within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Cl706

b:36.7
occ:1.00
 CLAX D:DXS706 0.0 36.7 1.0
CAU D:DXS706 1.6 31.6 1.0
CAT D:DXS706 2.5 31.5 1.0
CAV D:DXS706 2.6 25.9 1.0
CD1 D:LEU384 3.1 41.8 1.0
CZ2 D:TRP387 3.5 26.4 1.0
SD D:MET522 3.7 29.9 1.0
CAS D:DXS706 3.8 30.6 1.0
CA D:GLY526 3.8 30.6 1.0
CAW D:DXS706 3.9 25.1 1.0
O D:LEU384 4.1 37.0 1.0
O D:MET522 4.1 30.6 1.0
CE2 D:TRP387 4.2 28.8 1.0
NE1 D:TRP387 4.3 32.3 1.0
CG D:MET522 4.3 30.0 1.0
CAR D:DXS706 4.4 29.2 1.0
CH2 D:TRP387 4.4 23.8 1.0
CD1 D:TYR385 4.4 26.4 1.0
CG D:LEU384 4.5 39.4 1.0
C D:GLY526 4.5 32.5 1.0
CE1 D:PHE381 4.5 37.7 1.0
CE1 D:TYR385 4.5 26.1 1.0
C D:LEU384 4.6 36.5 1.0
CG D:TYR385 4.7 26.2 1.0
O D:GLY526 4.7 32.4 1.0
N D:GLY526 4.8 31.1 1.0
CZ D:TYR385 4.8 32.0 1.0
N D:TYR385 4.9 34.2 1.0
CA D:TYR385 4.9 29.1 1.0
CB D:LEU384 4.9 35.3 1.0
CD2 D:TYR385 4.9 28.9 1.0
CD1 D:PHE381 5.0 37.8 1.0

Reference:

S.Xu, M.J.Uddin, S.Banerjee, K.Duggan, J.Musee, J.R.Kiefer, K.Ghebreselasie, C.A.Rouzer, L.J.Marnett. Fluorescent Indomethacin-Dansyl Conjugates Utilize the Membrane-Binding Domain of Cyclooxygenase-2 to Block the Opening to the Active Site. J.Biol.Chem. V. 294 8690 2019.
ISSN: ESSN 1083-351X
PubMed: 31000626
DOI: 10.1074/JBC.RA119.007405
Page generated: Fri Jul 26 22:51:16 2024

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