Chlorine in PDB 6v3r: Crystal Structure of Murine Cycloxygenase in Complex with A Harmaline Analog, 4,9-Dihydro-3H-Pyrido[3,4-B]Indole

Enzymatic activity of Crystal Structure of Murine Cycloxygenase in Complex with A Harmaline Analog, 4,9-Dihydro-3H-Pyrido[3,4-B]Indole

All present enzymatic activity of Crystal Structure of Murine Cycloxygenase in Complex with A Harmaline Analog, 4,9-Dihydro-3H-Pyrido[3,4-B]Indole:
1.14.99.1;

Protein crystallography data

The structure of Crystal Structure of Murine Cycloxygenase in Complex with A Harmaline Analog, 4,9-Dihydro-3H-Pyrido[3,4-B]Indole, PDB code: 6v3r 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) 102.39 / 2.66
Space group C 1 2 1
Cell size a, b, c (Å), α, β, γ (°) 217.154, 124.379, 136.539, 90.00, 123.84, 90.00
R / Rfree (%) 21.9 / 26.4

Other elements in 6v3r:

The structure of Crystal Structure of Murine Cycloxygenase in Complex with A Harmaline Analog, 4,9-Dihydro-3H-Pyrido[3,4-B]Indole also contains other interesting chemical elements:

Iron (Fe) 4 atoms

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Crystal Structure of Murine Cycloxygenase in Complex with A Harmaline Analog, 4,9-Dihydro-3H-Pyrido[3,4-B]Indole (pdb code 6v3r). 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 Murine Cycloxygenase in Complex with A Harmaline Analog, 4,9-Dihydro-3H-Pyrido[3,4-B]Indole, PDB code: 6v3r:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in 6v3r

Go back to Chlorine Binding Sites List in 6v3r
Chlorine binding site 1 out of 4 in the Crystal Structure of Murine Cycloxygenase in Complex with A Harmaline Analog, 4,9-Dihydro-3H-Pyrido[3,4-B]Indole


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 Murine Cycloxygenase in Complex with A Harmaline Analog, 4,9-Dihydro-3H-Pyrido[3,4-B]Indole within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl707

b:97.6
occ:1.00
 CL22 A:Y8A707 0.0 97.6 1.0
C19 A:Y8A707 1.8 76.8 1.0
C18 A:Y8A707 2.7 69.8 1.0
C20 A:Y8A707 2.7 72.7 1.0
CD1 A:LEU384 3.3 47.5 1.0
CA A:GLY526 3.5 49.3 1.0
CE1 A:PHE381 3.7 42.4 1.0
CZ2 A:TRP387 3.8 31.4 1.0
C17 A:Y8A707 4.0 73.1 1.0
C21 A:Y8A707 4.0 67.8 1.0
O A:MET522 4.1 51.0 1.0
C A:GLY526 4.2 41.5 1.0
CD1 A:TYR385 4.3 32.5 1.0
CD1 A:PHE381 4.3 35.9 1.0
CE1 A:TYR385 4.4 28.7 1.0
SD A:MET522 4.4 51.0 1.0
O A:LEU384 4.4 50.4 1.0
O A:GLY526 4.4 39.7 1.0
N A:GLY526 4.4 51.5 1.0
CG A:LEU384 4.5 47.5 1.0
C16 A:Y8A707 4.5 67.8 1.0
CE2 A:TRP387 4.6 36.8 1.0
NE1 A:TRP387 4.6 41.2 1.0
CH2 A:TRP387 4.7 31.1 1.0
CG A:TYR385 4.7 34.9 1.0
CG A:MET522 4.7 51.0 1.0
CD2 A:LEU384 4.8 45.3 1.0
CZ A:PHE381 4.8 38.3 1.0
C A:LEU384 4.8 46.1 1.0
CZ A:TYR385 4.9 35.0 1.0
CB A:LEU384 4.9 52.7 1.0

Chlorine binding site 2 out of 4 in 6v3r

Go back to Chlorine Binding Sites List in 6v3r
Chlorine binding site 2 out of 4 in the Crystal Structure of Murine Cycloxygenase in Complex with A Harmaline Analog, 4,9-Dihydro-3H-Pyrido[3,4-B]Indole


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 Murine Cycloxygenase in Complex with A Harmaline Analog, 4,9-Dihydro-3H-Pyrido[3,4-B]Indole within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl701

b:93.5
occ:1.00
 CL22 B:Y8A701 0.0 93.5 1.0
C19 B:Y8A701 1.8 75.0 1.0
C18 B:Y8A701 2.7 70.5 1.0
C20 B:Y8A701 2.8 66.3 1.0
CD1 B:LEU384 3.4 44.6 1.0
CA B:GLY526 3.6 51.6 1.0
CZ2 B:TRP387 3.7 32.2 1.0
CE1 B:PHE381 3.8 37.0 1.0
O B:MET522 3.9 40.4 1.0
SD B:MET522 4.0 40.3 1.0
CD1 B:TYR385 4.0 44.5 1.0
C17 B:Y8A701 4.0 68.4 1.0
C21 B:Y8A701 4.0 68.8 1.0
CE1 B:TYR385 4.1 46.1 1.0
CD1 B:PHE381 4.3 37.8 1.0
O B:LEU384 4.3 45.9 1.0
C B:GLY526 4.4 43.6 1.0
CE2 B:TRP387 4.5 37.1 1.0
CH2 B:TRP387 4.5 30.8 1.0
CG B:TYR385 4.5 43.5 1.0
C16 B:Y8A701 4.5 69.5 1.0
N B:GLY526 4.6 54.1 1.0
CG B:LEU384 4.6 43.5 1.0
NE1 B:TRP387 4.6 43.5 1.0
O B:GLY526 4.7 40.4 1.0
CG B:MET522 4.7 41.5 1.0
C B:LEU384 4.7 49.7 1.0
CZ B:TYR385 4.7 43.3 1.0
CZ B:PHE381 4.9 32.6 1.0
CB B:LEU384 4.9 47.9 1.0
CA B:TYR385 5.0 40.1 1.0
N B:TYR385 5.0 46.4 1.0

Chlorine binding site 3 out of 4 in 6v3r

Go back to Chlorine Binding Sites List in 6v3r
Chlorine binding site 3 out of 4 in the Crystal Structure of Murine Cycloxygenase in Complex with A Harmaline Analog, 4,9-Dihydro-3H-Pyrido[3,4-B]Indole


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 Murine Cycloxygenase in Complex with A Harmaline Analog, 4,9-Dihydro-3H-Pyrido[3,4-B]Indole within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl701

b:0.3
occ:1.00
 CL22 C:Y8A701 0.0 0.3 1.0
C19 C:Y8A701 1.8 0.2 1.0
C20 C:Y8A701 2.7 92.0 1.0
C18 C:Y8A701 2.7 89.0 1.0
CD1 C:LEU384 3.3 51.2 1.0
CA C:GLY526 3.5 31.9 1.0
CZ2 C:TRP387 3.7 31.9 1.0
O C:MET522 3.9 49.3 1.0
C21 C:Y8A701 4.0 81.4 1.0
C17 C:Y8A701 4.0 85.0 1.0
CE1 C:PHE381 4.1 42.9 1.0
SD C:MET522 4.2 35.8 1.0
CE1 C:TYR385 4.2 35.7 1.0
CD1 C:TYR385 4.2 37.5 1.0
C C:GLY526 4.3 43.1 1.0
CG C:MET522 4.3 36.7 1.0
N C:GLY526 4.4 27.7 1.0
CG C:LEU384 4.4 50.7 1.0
O C:LEU384 4.5 45.9 1.0
CH2 C:TRP387 4.5 31.8 1.0
C16 C:Y8A701 4.5 79.4 1.0
CD1 C:PHE381 4.5 41.0 1.0
O C:GLY526 4.5 49.0 1.0
CE2 C:TRP387 4.6 39.6 1.0
CD2 C:LEU384 4.7 53.7 1.0
NE1 C:TRP387 4.7 40.6 1.0
CB C:LEU384 4.8 47.3 1.0
CZ C:TYR385 4.8 38.7 1.0
C C:MET522 4.9 36.7 1.0
CG C:TYR385 4.9 33.9 1.0
C C:LEU384 4.9 44.0 1.0

Chlorine binding site 4 out of 4 in 6v3r

Go back to Chlorine Binding Sites List in 6v3r
Chlorine binding site 4 out of 4 in the Crystal Structure of Murine Cycloxygenase in Complex with A Harmaline Analog, 4,9-Dihydro-3H-Pyrido[3,4-B]Indole


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 Murine Cycloxygenase in Complex with A Harmaline Analog, 4,9-Dihydro-3H-Pyrido[3,4-B]Indole within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Cl701

b:0.6
occ:1.00
 CL22 D:Y8A701 0.0 0.6 1.0
C19 D:Y8A701 1.8 91.8 1.0
C18 D:Y8A701 2.7 84.1 1.0
C20 D:Y8A701 2.7 83.5 1.0
CD1 D:LEU384 3.3 33.9 1.0
CA D:GLY526 3.5 47.9 1.0
CE1 D:PHE381 3.8 33.7 1.0
CZ2 D:TRP387 3.9 39.4 1.0
C17 D:Y8A701 4.0 81.3 1.0
C21 D:Y8A701 4.0 82.3 1.0
CD1 D:TYR385 4.0 36.1 1.0
O D:MET522 4.0 40.8 1.0
SD D:MET522 4.1 43.5 1.0
CE1 D:TYR385 4.1 35.5 1.0
C D:GLY526 4.2 42.6 1.0
CD1 D:PHE381 4.3 32.9 1.0
O D:GLY526 4.4 43.5 1.0
N D:GLY526 4.4 56.7 1.0
O D:LEU384 4.5 39.0 1.0
CG D:LEU384 4.5 35.3 1.0
C16 D:Y8A701 4.6 80.8 1.0
CG D:TYR385 4.7 37.0 1.0
CE2 D:TRP387 4.7 42.6 1.0
NE1 D:TRP387 4.7 40.1 1.0
CG D:MET522 4.7 42.0 1.0
CD2 D:LEU384 4.8 40.4 1.0
CZ D:TYR385 4.8 36.8 1.0
CH2 D:TRP387 4.8 33.6 1.0
CZ D:PHE381 4.9 35.2 1.0
C D:LEU384 4.9 38.5 1.0
CB D:LEU384 4.9 42.5 1.0

Reference:

M.J.Uddin, S.Xu, B.C.Crews, K.Ghebreselasie, S.Banerjee, L.J.Marnett. Harmaline Analogs As Substrate-Selective Cyclooxygenase-2 Inhibitors Acs Med.Chem.Lett. 2020.
ISSN: ISSN 1948-5875
DOI: 10.1021/ACSMEDCHEMLETT.9B00555
Page generated: Sat Dec 12 14:12:31 2020

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