Atomistry » Chlorine » PDB 6bb3-6bmc » 6bl3
Atomistry »
  Chlorine »
    PDB 6bb3-6bmc »
      6bl3 »

Chlorine in PDB 6bl3: Crystal Complex of Cyclooxygenase-2 with Indomethacin-Butyldiamine- Dansyl Conjugate

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

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

Protein crystallography data

The structure of Crystal Complex of Cyclooxygenase-2 with Indomethacin-Butyldiamine- Dansyl Conjugate, PDB code: 6bl3 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) 112.44 / 2.22
Space group C 1 2 1
Cell size a, b, c (Å), α, β, γ (°) 215.474, 121.776, 134.800, 90.00, 123.48, 90.00
R / Rfree (%) 20.5 / 22.9

Other elements in 6bl3:

The structure of Crystal Complex of Cyclooxygenase-2 with Indomethacin-Butyldiamine- 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-Butyldiamine- Dansyl Conjugate (pdb code 6bl3). 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-Butyldiamine- Dansyl Conjugate, PDB code: 6bl3:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in 6bl3

Go back to Chlorine Binding Sites List in 6bl3
Chlorine binding site 1 out of 4 in the Crystal Complex of Cyclooxygenase-2 with Indomethacin-Butyldiamine- 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-Butyldiamine- Dansyl Conjugate within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl706

b:46.6
occ:1.00
 CLAV A:L7M706 0.0 46.6 1.0
CAS A:L7M706 1.7 41.3 1.0
CAR A:L7M706 2.7 37.6 1.0
CAT A:L7M706 2.7 38.7 1.0
CZ2 A:TRP387 3.5 36.3 1.0
SD A:MET522 3.6 40.4 1.0
CD2 A:LEU384 3.8 56.1 1.0
CAQ A:L7M706 4.0 37.8 1.0
CAU A:L7M706 4.0 36.5 1.0
CB A:LEU384 4.0 45.5 1.0
CA A:GLY526 4.0 31.9 1.0
NE1 A:TRP387 4.1 33.9 1.0
CE2 A:TRP387 4.1 37.9 1.0
O A:LEU384 4.2 50.6 1.0
CG A:MET522 4.2 37.5 1.0
O A:MET522 4.2 30.3 1.0
C A:LEU384 4.2 42.0 1.0
CG A:LEU384 4.3 48.1 1.0
CD2 A:TYR385 4.3 43.1 1.0
CE1 A:PHE381 4.4 32.9 1.0
N A:TYR385 4.4 36.7 1.0
CH2 A:TRP387 4.5 31.9 1.0
CAP A:L7M706 4.5 37.8 1.0
CE2 A:TYR385 4.5 42.2 1.0
CG A:TYR385 4.6 38.8 1.0
CA A:TYR385 4.6 31.1 1.0
C A:GLY526 4.8 35.9 1.0
CA A:LEU384 4.8 41.4 1.0
CD1 A:PHE381 4.8 35.5 1.0
CZ A:TYR385 4.9 41.9 1.0
N A:GLY526 4.9 32.9 1.0
CD1 A:TYR385 5.0 34.1 1.0

Chlorine binding site 2 out of 4 in 6bl3

Go back to Chlorine Binding Sites List in 6bl3
Chlorine binding site 2 out of 4 in the Crystal Complex of Cyclooxygenase-2 with Indomethacin-Butyldiamine- 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-Butyldiamine- Dansyl Conjugate within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl706

b:41.8
occ:1.00
 CLAV B:L7M706 0.0 41.8 1.0
CAS B:L7M706 1.7 39.2 1.0
CAR B:L7M706 2.7 39.9 1.0
CAT B:L7M706 2.7 37.2 1.0
CZ2 B:TRP387 3.6 31.8 1.0
SD B:MET522 3.7 43.5 1.0
O B:LEU384 3.8 44.5 1.0
CA B:GLY526 4.0 38.8 1.0
CAQ B:L7M706 4.0 45.3 1.0
CB B:LEU384 4.0 53.5 1.0
CAU B:L7M706 4.0 39.1 1.0
C B:LEU384 4.1 41.2 1.0
CE1 B:PHE381 4.2 40.8 1.0
NE1 B:TRP387 4.2 27.4 1.0
CE2 B:TRP387 4.2 32.3 1.0
O B:MET522 4.3 34.8 1.0
CD2 B:TYR385 4.3 30.7 1.0
CG B:MET522 4.3 39.0 1.0
N B:TYR385 4.5 32.7 1.0
CD2 B:LEU384 4.5 60.2 1.0
CG B:TYR385 4.5 40.0 1.0
CAP B:L7M706 4.5 43.0 1.0
CE2 B:TYR385 4.5 31.7 1.0
CH2 B:TRP387 4.6 28.6 1.0
CA B:TYR385 4.6 33.0 1.0
CD1 B:PHE381 4.6 37.9 1.0
C B:GLY526 4.7 41.8 1.0
CA B:LEU384 4.8 47.7 1.0
CG B:LEU384 4.9 60.6 1.0
CD1 B:TYR385 4.9 32.7 1.0
N B:GLY526 4.9 41.1 1.0
CZ B:TYR385 4.9 34.9 1.0
O B:GLY526 4.9 46.0 1.0
CB B:TYR385 5.0 40.1 1.0

Chlorine binding site 3 out of 4 in 6bl3

Go back to Chlorine Binding Sites List in 6bl3
Chlorine binding site 3 out of 4 in the Crystal Complex of Cyclooxygenase-2 with Indomethacin-Butyldiamine- 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-Butyldiamine- Dansyl Conjugate within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl706

b:42.7
occ:1.00
 CLAV C:L7M706 0.0 42.7 1.0
CAS C:L7M706 1.7 34.0 1.0
CAR C:L7M706 2.7 32.5 1.0
CAT C:L7M706 2.7 33.2 1.0
CD2 C:LEU384 3.4 65.2 1.0
CZ2 C:TRP387 3.6 35.0 1.0
SD C:MET522 3.6 46.4 1.0
O C:LEU384 3.9 48.9 1.0
CA C:GLY526 4.0 37.2 1.0
CAQ C:L7M706 4.0 32.7 1.0
CAU C:L7M706 4.0 35.2 1.0
CB C:LEU384 4.1 54.4 1.0
NE1 C:TRP387 4.1 35.5 1.0
C C:LEU384 4.2 43.6 1.0
CE2 C:TRP387 4.2 33.5 1.0
O C:MET522 4.2 34.0 1.0
CG C:MET522 4.2 41.4 1.0
CG C:LEU384 4.3 57.2 1.0
CD2 C:TYR385 4.3 42.2 1.0
CE1 C:PHE381 4.3 42.5 1.0
CE2 C:TYR385 4.5 44.9 1.0
CAP C:L7M706 4.5 34.2 1.0
N C:TYR385 4.5 34.9 1.0
CH2 C:TRP387 4.6 34.1 1.0
CG C:TYR385 4.6 38.6 1.0
CA C:TYR385 4.7 33.9 1.0
C C:GLY526 4.7 37.0 1.0
CD1 C:PHE381 4.7 42.9 1.0
CA C:LEU384 4.8 50.3 1.0
N C:GLY526 4.9 39.7 1.0
CZ C:TYR385 5.0 46.5 1.0
O C:GLY526 5.0 35.2 1.0

Chlorine binding site 4 out of 4 in 6bl3

Go back to Chlorine Binding Sites List in 6bl3
Chlorine binding site 4 out of 4 in the Crystal Complex of Cyclooxygenase-2 with Indomethacin-Butyldiamine- 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-Butyldiamine- Dansyl Conjugate within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Cl706

b:40.0
occ:1.00
 CLAV D:L7M706 0.0 40.0 1.0
CAS D:L7M706 1.7 38.0 1.0
CAR D:L7M706 2.7 34.2 1.0
CAT D:L7M706 2.7 36.7 1.0
CZ2 D:TRP387 3.5 31.4 1.0
SD D:MET522 3.8 40.8 1.0
CB D:LEU384 4.0 48.8 1.0
O D:LEU384 4.0 40.5 1.0
CAU D:L7M706 4.0 38.4 1.0
CAQ D:L7M706 4.0 36.4 1.0
CA D:GLY526 4.0 31.6 1.0
NE1 D:TRP387 4.1 29.5 1.0
CE2 D:TRP387 4.1 30.4 1.0
C D:LEU384 4.2 36.9 1.0
CE1 D:PHE381 4.3 31.5 1.0
CD2 D:TYR385 4.3 33.5 1.0
CG D:MET522 4.4 32.2 1.0
O D:MET522 4.4 36.3 1.0
CG D:TYR385 4.4 33.5 1.0
N D:TYR385 4.4 32.7 1.0
CH2 D:TRP387 4.5 28.9 1.0
CAP D:L7M706 4.5 40.0 1.0
CE2 D:TYR385 4.5 29.4 1.0
CA D:TYR385 4.6 33.1 1.0
CD1 D:LEU384 4.6 68.7 1.0
CD1 D:PHE381 4.7 27.6 1.0
C D:GLY526 4.7 34.4 1.0
CD1 D:TYR385 4.7 22.1 1.0
CA D:LEU384 4.8 42.7 1.0
CZ D:TYR385 4.8 30.8 1.0
CG D:LEU384 4.9 55.2 1.0
CB D:TYR385 4.9 35.0 1.0
O D:GLY526 4.9 38.3 1.0
CE1 D:TYR385 4.9 26.6 1.0
N D:GLY526 5.0 34.0 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 22:51:06 2024

Last articles

Zn in 9J0N
Zn in 9J0O
Zn in 9J0P
Zn in 9FJX
Zn in 9EKB
Zn in 9C0F
Zn in 9CAH
Zn in 9CH0
Zn in 9CH3
Zn in 9CH1
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy