Atomistry » Chlorine » PDB 6ury-6v52 » 6v3r
Atomistry »
  Chlorine »
    PDB 6ury-6v52 »
      6v3r »

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 Jul 12 20:42:55 2025

Last articles

Na in 3L8M
Na in 3L25
Na in 3L8G
Na in 3L28
Na in 3L7X
Na in 3L6T
Na in 3L6I
Na in 3L27
Na in 3L1O
Na in 3L0O
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy