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Magnesium in PDB 8c0f: Tubulin-PTC596 Complex

Protein crystallography data

The structure of Tubulin-PTC596 Complex, PDB code: 8c0f was solved by A.E.Prota, T.Muehlethaler, M.Weetall, M.O.Steinmetz, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 49.55 / 2.10
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 104.68, 158.26, 180.54, 90, 90, 90
R / Rfree (%) 19.4 / 22.5

Other elements in 8c0f:

The structure of Tubulin-PTC596 Complex also contains other interesting chemical elements:

Calcium (Ca) 2 atoms
Fluorine (F) 5 atoms

Magnesium Binding Sites:

The binding sites of Magnesium atom in the Tubulin-PTC596 Complex (pdb code 8c0f). This binding sites where shown within 5.0 Angstroms radius around Magnesium atom.
In total 5 binding sites of Magnesium where determined in the Tubulin-PTC596 Complex, PDB code: 8c0f:
Jump to Magnesium binding site number: 1; 2; 3; 4; 5;

Magnesium binding site 1 out of 5 in 8c0f

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Magnesium binding site 1 out of 5 in the Tubulin-PTC596 Complex


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 1 of Tubulin-PTC596 Complex within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Mg502

b:46.2
occ:1.00
O A:HOH625 2.0 44.6 1.0
O1B A:GTP501 2.1 41.3 1.0
O3G A:GTP501 2.1 37.0 1.0
O A:HOH676 2.2 45.9 1.0
O A:HOH616 2.2 76.8 1.0
O A:HOH644 2.3 73.2 1.0
PB A:GTP501 3.2 40.8 1.0
PG A:GTP501 3.2 46.4 1.0
O3B A:GTP501 3.6 53.1 1.0
O1G A:GTP501 3.6 43.5 1.0
O3A A:GTP501 3.6 53.8 1.0
NZ B:LYS254 3.9 54.6 1.0
OD1 A:ASP69 4.1 55.4 1.0
CB A:GLN11 4.1 43.0 1.0
OD2 A:ASP69 4.3 53.9 1.0
OE1 A:GLU71 4.3 78.9 1.0
N A:GLN11 4.3 49.9 1.0
CG A:GLU71 4.4 73.8 1.0
OD2 A:ASP98 4.4 54.9 1.0
O2B A:GTP501 4.5 48.3 1.0
O2G A:GTP501 4.5 52.8 1.0
O1A A:GTP501 4.6 45.2 1.0
CG A:ASP69 4.6 57.5 1.0
CB A:ASP98 4.6 53.2 1.0
PA A:GTP501 4.7 46.4 1.0
CA A:GLN11 4.8 47.5 1.0
CG A:ASP98 4.8 55.6 1.0
OE1 A:GLN11 4.8 56.1 1.0
CD A:GLU71 4.8 77.9 1.0

Magnesium binding site 2 out of 5 in 8c0f

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Magnesium binding site 2 out of 5 in the Tubulin-PTC596 Complex


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 2 of Tubulin-PTC596 Complex within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Mg502

b:34.7
occ:1.00
O B:HOH655 2.1 37.8 1.0
OE1 B:GLN11 2.1 44.4 1.0
O C:HOH648 2.3 48.2 1.0
O1A B:GDP501 2.3 44.9 1.0
O B:HOH669 2.4 53.5 1.0
O B:HOH628 2.4 52.2 1.0
O B:HOH704 3.0 73.8 1.0
CD B:GLN11 3.3 49.8 1.0
PA B:GDP501 3.6 39.8 1.0
O3A B:GDP501 3.8 44.2 1.0
OD2 B:ASP179 4.0 49.3 1.0
CB B:GLN11 4.0 39.4 1.0
CG B:GLN11 4.2 40.6 1.0
OD1 B:ASN101 4.3 40.9 1.0
NE2 B:GLN11 4.3 47.3 1.0
C5' B:GDP501 4.4 43.4 1.0
O5' B:GDP501 4.4 37.6 1.0
O C:HOH628 4.5 50.1 1.0
OE1 C:GLU254 4.5 44.1 1.0
O1B B:GDP501 4.6 34.7 1.0
O2A B:GDP501 4.7 38.0 1.0
PB B:GDP501 4.9 39.8 1.0
C8 B:GDP501 4.9 45.4 1.0
ND2 B:ASN101 5.0 37.9 1.0
CG B:ASP179 5.0 51.0 1.0

Magnesium binding site 3 out of 5 in 8c0f

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Magnesium binding site 3 out of 5 in the Tubulin-PTC596 Complex


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 3 of Tubulin-PTC596 Complex within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Mg502

b:37.0
occ:1.00
O C:HOH668 2.0 37.4 1.0
O1G C:GTP501 2.0 32.6 1.0
O C:HOH687 2.0 38.4 1.0
O C:HOH615 2.0 34.9 1.0
O1B C:GTP501 2.0 34.4 1.0
O C:HOH627 2.1 35.1 1.0
PG C:GTP501 3.2 39.0 1.0
PB C:GTP501 3.2 37.9 1.0
O3B C:GTP501 3.6 42.0 1.0
O2G C:GTP501 3.6 38.9 1.0
O3A C:GTP501 3.7 43.1 1.0
NZ D:LYS254 3.9 41.9 1.0
OE1 C:GLU71 4.0 52.2 1.0
OD1 C:ASP69 4.0 45.7 1.0
OD2 C:ASP98 4.2 51.7 1.0
CB C:GLN11 4.2 35.2 1.0
OD2 C:ASP69 4.3 45.1 1.0
CG C:GLU71 4.3 49.7 1.0
N C:GLN11 4.4 32.0 1.0
CB C:ASP98 4.4 40.7 1.0
O2B C:GTP501 4.4 42.2 1.0
O3G C:GTP501 4.4 38.9 1.0
O1A C:GTP501 4.6 35.3 1.0
CG C:ASP69 4.6 44.5 1.0
CD C:GLU71 4.6 53.5 1.0
CG C:ASP98 4.7 45.3 1.0
PA C:GTP501 4.7 37.7 1.0
OE1 C:GLN11 4.9 50.7 1.0
CA C:GLN11 4.9 36.8 1.0
OG1 C:THR145 5.0 39.3 1.0

Magnesium binding site 4 out of 5 in 8c0f

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Magnesium binding site 4 out of 5 in the Tubulin-PTC596 Complex


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 4 of Tubulin-PTC596 Complex within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Mg502

b:74.9
occ:1.00
O1A D:GDP501 2.4 78.9 1.0
OE1 D:GLN11 2.6 80.2 1.0
O D:HOH640 3.0 70.4 1.0
PA D:GDP501 3.6 69.2 1.0
O D:HOH653 3.7 68.6 1.0
CD D:GLN11 3.8 84.6 1.0
O3A D:GDP501 4.0 57.0 1.0
C5' D:GDP501 4.0 65.7 1.0
O5' D:GDP501 4.3 64.7 1.0
OD1 D:ASN101 4.4 88.5 1.0
CB D:GLN11 4.6 72.7 1.0
CG D:GLN11 4.7 75.1 1.0
NE2 D:GLN11 4.8 81.8 1.0
O2A D:GDP501 4.8 81.2 1.0
C8 D:GDP501 4.9 62.6 1.0
O1B D:GDP501 4.9 64.6 1.0

Magnesium binding site 5 out of 5 in 8c0f

Go back to Magnesium Binding Sites List in 8c0f
Magnesium binding site 5 out of 5 in the Tubulin-PTC596 Complex


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 5 of Tubulin-PTC596 Complex within 5.0Å range:
probe atom residue distance (Å) B Occ
F:Mg702

b:93.7
occ:1.00
OE2 F:GLU331 2.2 118.2 1.0
O3G F:ACP701 2.3 132.1 1.0
OE1 F:GLU331 2.4 116.8 1.0
O1B F:ACP701 2.4 133.9 1.0
CD F:GLU331 2.7 113.2 1.0
PG F:ACP701 3.5 133.0 1.0
PB F:ACP701 3.7 131.7 1.0
C3B F:ACP701 3.9 132.7 1.0
O1G F:ACP701 3.9 128.5 1.0
CE F:LYS74 4.1 86.6 1.0
CG F:GLU331 4.2 104.8 1.0
OD1 F:ASN333 4.3 138.1 1.0
CB F:ASN333 4.5 121.5 1.0
NZ F:LYS74 4.5 106.2 1.0
O2B F:ACP701 4.6 131.9 1.0
O3A F:ACP701 4.8 130.6 1.0
O2G F:ACP701 4.8 131.2 1.0
CG F:ASN333 4.9 135.8 1.0
CB F:GLU331 5.0 98.2 1.0

Reference:

F.Jernigan, A.Branstrom, J.D.Baird, L.Cao, M.Dali, B.Furia, M.J.Kim, K.O'keefe, R.Kong, O.L.Laskin, J.M.Colacino, M.Pykett, A.Mollin, J.Sheedy, M.Dumble, Y.-C.Moon, R.Sheridan, T.Muehlethaler, R.J.Spiegel, A.E.Prota, M.O.Steinmetz, M.Weetall. Preclinical and Early Clinical Development of PTC596, A Novel Small-Molecule Tubulin-Binding Agent Mol Cancer Ther V. 20 1846 2021.
ISSN: ISSN 1535-7163
PubMed: 34315764
DOI: 10.1158/1535-7163.MCT-20-0774
Page generated: Thu Oct 3 20:00:38 2024

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