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Iron 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:

Chlorine (Cl) 4 atoms

Iron Binding Sites:

The binding sites of Iron 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 Iron atom.
In total 4 binding sites of Iron 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 Iron binding site number: 1; 2; 3; 4;

Iron binding site 1 out of 4 in 6v3r

Go back to Iron Binding Sites List in 6v3r
Iron 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 Iron with other atoms in the Fe 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:Fe701

b:64.4
occ:1.00
 FE A:HEM701 0.0 64.4 1.0
NC A:HEM701 2.0 63.3 1.0
NA A:HEM701 2.1 67.5 1.0
ND A:HEM701 2.1 84.9 1.0
NB A:HEM701 2.1 81.4 1.0
NE2 A:HIS388 2.9 45.1 1.0
C1C A:HEM701 3.0 52.7 1.0
C1D A:HEM701 3.1 70.4 1.0
C4A A:HEM701 3.1 60.2 1.0
C1B A:HEM701 3.1 64.1 1.0
C1A A:HEM701 3.1 59.9 1.0
C4C A:HEM701 3.1 57.2 1.0
C4D A:HEM701 3.1 70.7 1.0
C4B A:HEM701 3.1 61.1 1.0
CHB A:HEM701 3.4 58.5 1.0
CHD A:HEM701 3.4 64.6 1.0
CHC A:HEM701 3.4 52.2 1.0
CHA A:HEM701 3.4 62.9 1.0
CE1 A:HIS388 3.5 45.2 1.0
CD2 A:HIS388 3.6 45.9 1.0
C2C A:HEM701 4.3 44.9 1.0
C2D A:HEM701 4.3 68.7 1.0
C3A A:HEM701 4.3 55.4 1.0
C3D A:HEM701 4.3 68.3 1.0
C2A A:HEM701 4.3 57.0 1.0
C2B A:HEM701 4.3 52.8 1.0
C3C A:HEM701 4.3 48.8 1.0
C3B A:HEM701 4.3 53.0 1.0
NE2 A:GLN203 4.4 41.7 1.0
NE2 A:HIS207 4.4 39.5 1.0
ND1 A:HIS388 4.4 45.6 1.0
CG A:HIS388 4.5 47.1 1.0
CE1 A:HIS207 4.5 37.5 1.0
CG A:GLN203 4.9 34.6 1.0
CD A:GLN203 4.9 37.3 1.0

Iron binding site 2 out of 4 in 6v3r

Go back to Iron Binding Sites List in 6v3r
Iron 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 Iron with other atoms in the Fe 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:Fe702

b:43.7
occ:1.00
 FE B:HEM702 0.0 43.7 1.0
NC B:HEM702 2.0 42.6 1.0
NB B:HEM702 2.1 47.2 1.0
ND B:HEM702 2.1 51.1 1.0
NA B:HEM702 2.1 48.8 1.0
CE1 B:HIS388 2.8 44.2 1.0
C1C B:HEM702 3.0 44.9 1.0
C4D B:HEM702 3.1 51.0 1.0
C1A B:HEM702 3.1 50.7 1.0
C1D B:HEM702 3.1 46.9 1.0
C4A B:HEM702 3.1 45.8 1.0
C4B B:HEM702 3.1 45.0 1.0
C4C B:HEM702 3.1 41.3 1.0
C1B B:HEM702 3.1 42.7 1.0
CHC B:HEM702 3.4 47.1 1.0
CHA B:HEM702 3.4 53.5 1.0
CHD B:HEM702 3.4 43.8 1.0
CHB B:HEM702 3.4 46.8 1.0
ND1 B:HIS388 3.5 43.8 1.0
NE2 B:HIS388 3.8 44.9 1.0
C2A B:HEM702 4.2 54.0 1.0
C3D B:HEM702 4.2 50.0 1.0
C3A B:HEM702 4.3 49.8 1.0
C2D B:HEM702 4.3 49.2 1.0
C2C B:HEM702 4.3 41.6 1.0
C2B B:HEM702 4.3 37.7 1.0
C3C B:HEM702 4.3 43.1 1.0
C3B B:HEM702 4.3 42.0 1.0
NE2 B:HIS207 4.3 38.0 1.0
CE1 B:HIS207 4.3 39.5 1.0
NE2 B:GLN203 4.5 29.3 1.0
CG B:HIS388 4.7 45.5 1.0
CD2 B:HIS388 4.8 44.0 1.0

Iron binding site 3 out of 4 in 6v3r

Go back to Iron Binding Sites List in 6v3r
Iron 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 Iron with other atoms in the Fe 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:Fe702

b:50.2
occ:1.00
 FE C:HEM702 0.0 50.2 1.0
NC C:HEM702 2.0 46.4 1.0
NB C:HEM702 2.1 49.8 1.0
ND C:HEM702 2.1 50.8 1.0
NA C:HEM702 2.1 49.6 1.0
NE2 C:HIS388 2.7 47.6 1.0
C1C C:HEM702 3.0 40.6 1.0
C4C C:HEM702 3.0 39.5 1.0
C1D C:HEM702 3.1 43.5 1.0
C1B C:HEM702 3.1 43.1 1.0
C4B C:HEM702 3.1 41.4 1.0
C4A C:HEM702 3.1 42.9 1.0
C4D C:HEM702 3.1 48.7 1.0
C1A C:HEM702 3.1 51.8 1.0
CD2 C:HIS388 3.2 46.8 1.0
CHD C:HEM702 3.4 36.7 1.0
CHC C:HEM702 3.4 42.0 1.0
CHB C:HEM702 3.4 40.5 1.0
CHA C:HEM702 3.5 53.4 1.0
CE1 C:HIS388 3.9 48.3 1.0
C2C C:HEM702 4.2 36.4 1.0
C3C C:HEM702 4.3 40.0 1.0
C2D C:HEM702 4.3 42.7 1.0
C2B C:HEM702 4.3 37.6 1.0
C3B C:HEM702 4.3 37.5 1.0
C3D C:HEM702 4.3 43.7 1.0
CE1 C:HIS207 4.3 46.8 1.0
C3A C:HEM702 4.3 45.2 1.0
C2A C:HEM702 4.3 51.5 1.0
NE2 C:HIS207 4.3 44.2 1.0
NE2 C:GLN203 4.4 33.1 1.0
CG C:HIS388 4.4 46.8 1.0
ND1 C:HIS388 4.7 48.1 1.0
CD C:GLN203 4.9 39.7 1.0

Iron binding site 4 out of 4 in 6v3r

Go back to Iron Binding Sites List in 6v3r
Iron 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 Iron with other atoms in the Fe 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:Fe702

b:68.7
occ:1.00
 FE D:HEM702 0.0 68.7 1.0
NC D:HEM702 2.1 51.2 1.0
NA D:HEM702 2.1 44.3 1.0
ND D:HEM702 2.1 66.9 1.0
NB D:HEM702 2.1 59.2 1.0
NE2 D:HIS388 2.8 45.2 1.0
C1D D:HEM702 3.1 57.4 1.0
C1B D:HEM702 3.1 48.0 1.0
C1C D:HEM702 3.1 39.8 1.0
C4A D:HEM702 3.1 38.1 1.0
C4D D:HEM702 3.1 53.3 1.0
C4C D:HEM702 3.1 46.6 1.0
C1A D:HEM702 3.1 39.7 1.0
C4B D:HEM702 3.1 43.5 1.0
CHD D:HEM702 3.4 51.7 1.0
CHB D:HEM702 3.4 46.4 1.0
CHC D:HEM702 3.4 37.2 1.0
CHA D:HEM702 3.4 45.8 1.0
CD2 D:HIS388 3.5 45.7 1.0
CE1 D:HIS388 3.6 44.8 1.0
NE2 D:GLN203 4.2 36.5 1.0
C2D D:HEM702 4.3 54.5 1.0
C3D D:HEM702 4.3 51.8 1.0
C2B D:HEM702 4.3 41.4 1.0
C2C D:HEM702 4.3 36.3 1.0
C3A D:HEM702 4.3 33.6 1.0
C3C D:HEM702 4.3 41.1 1.0
C2A D:HEM702 4.3 42.0 1.0
C3B D:HEM702 4.3 39.9 1.0
CG D:HIS388 4.5 45.1 1.0
NE2 D:HIS207 4.5 44.4 1.0
ND1 D:HIS388 4.6 45.5 1.0
CE1 D:HIS207 4.6 45.2 1.0
CD D:GLN203 4.9 36.2 1.0
CG D:GLN203 5.0 35.4 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: Wed Aug 7 12:57:15 2024

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