Magnesium in PDB 6h9b: 1,1-Diheterocyclic Ethylenes Derived From Quinaldine and Carbazole As New Tubulin Polymerization Inhibitors: Synthesis, Metabolism, and Biological Evaluation

Protein crystallography data

The structure of 1,1-Diheterocyclic Ethylenes Derived From Quinaldine and Carbazole As New Tubulin Polymerization Inhibitors: Synthesis, Metabolism, and Biological Evaluation, PDB code: 6h9b was solved by P.F.Varela, B.Gigant, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 47.65 / 2.75
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 64.940, 128.480, 251.040, 90.00, 90.00, 90.00
R / Rfree (%) 17.2 / 21.6

Magnesium Binding Sites:

The binding sites of Magnesium atom in the 1,1-Diheterocyclic Ethylenes Derived From Quinaldine and Carbazole As New Tubulin Polymerization Inhibitors: Synthesis, Metabolism, and Biological Evaluation (pdb code 6h9b). This binding sites where shown within 5.0 Angstroms radius around Magnesium atom.
In total 2 binding sites of Magnesium where determined in the 1,1-Diheterocyclic Ethylenes Derived From Quinaldine and Carbazole As New Tubulin Polymerization Inhibitors: Synthesis, Metabolism, and Biological Evaluation, PDB code: 6h9b:
Jump to Magnesium binding site number: 1; 2;

Magnesium binding site 1 out of 2 in 6h9b

Go back to Magnesium Binding Sites List in 6h9b
Magnesium binding site 1 out of 2 in the 1,1-Diheterocyclic Ethylenes Derived From Quinaldine and Carbazole As New Tubulin Polymerization Inhibitors: Synthesis, Metabolism, and Biological Evaluation


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 1 of 1,1-Diheterocyclic Ethylenes Derived From Quinaldine and Carbazole As New Tubulin Polymerization Inhibitors: Synthesis, Metabolism, and Biological Evaluation within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Mg504

b:86.9
occ:1.00
O A:HOH609 2.0 94.3 1.0
O A:HOH605 2.5 89.7 1.0
O2G A:GTP503 2.5 0.4 1.0
O1B A:GTP503 2.6 96.1 1.0
O3B A:GTP503 3.0 96.3 1.0
PB A:GTP503 3.1 96.2 1.0
O A:HOH603 3.3 93.2 1.0
PG A:GTP503 3.3 0.7 1.0
O3A A:GTP503 3.4 0.7 1.0
OE1 A:GLN11 4.0 93.5 1.0
CB A:GLN11 4.0 74.2 1.0
O A:HOH611 4.1 0.1 1.0
O1G A:GTP503 4.2 1.0 1.0
OD1 A:ASP69 4.3 0.8 1.0
O2A A:GTP503 4.3 95.8 1.0
NZ B:LYS254 4.4 1.0 1.0
N A:GLN11 4.5 75.6 1.0
OD2 A:ASP69 4.5 0.4 1.0
O3G A:GTP503 4.5 0.9 1.0
PA A:GTP503 4.5 97.1 1.0
O2B A:GTP503 4.6 90.0 1.0
CD A:GLN11 4.8 0.5 1.0
OD2 A:ASP98 4.8 0.5 1.0
CG A:ASP69 4.9 0.4 1.0
CA A:GLN11 4.9 74.1 1.0
CB A:ASP98 4.9 1.0 1.0

Magnesium binding site 2 out of 2 in 6h9b

Go back to Magnesium Binding Sites List in 6h9b
Magnesium binding site 2 out of 2 in the 1,1-Diheterocyclic Ethylenes Derived From Quinaldine and Carbazole As New Tubulin Polymerization Inhibitors: Synthesis, Metabolism, and Biological Evaluation


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 2 of 1,1-Diheterocyclic Ethylenes Derived From Quinaldine and Carbazole As New Tubulin Polymerization Inhibitors: Synthesis, Metabolism, and Biological Evaluation within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Mg503

b:99.6
occ:1.00
O C:HOH602 1.9 0.5 1.0
O C:HOH608 1.9 0.7 1.0
O1B C:GTP502 2.1 95.6 1.0
O3G C:GTP502 2.4 0.7 1.0
O C:HOH603 2.6 79.0 1.0
PB C:GTP502 3.3 97.3 1.0
O C:HOH607 3.3 0.8 1.0
PG C:GTP502 3.5 95.9 1.0
OE1 C:GLN11 3.6 89.8 1.0
CB C:GLN11 3.6 85.5 1.0
O3B C:GTP502 3.6 97.7 1.0
O3A C:GTP502 3.7 98.0 1.0
OE1 C:GLU71 3.9 0.9 1.0
O1G C:GTP502 4.0 92.7 1.0
O2A C:GTP502 4.1 97.1 1.0
N C:GLN11 4.2 84.1 1.0
OD2 C:ASP69 4.4 98.6 1.0
OD1 C:ASP69 4.4 0.0 1.0
CD C:GLN11 4.4 99.2 1.0
PA C:GTP502 4.5 97.6 1.0
CA C:GLN11 4.5 84.5 1.0
CD C:GLU71 4.5 0.5 1.0
O2B C:GTP502 4.6 95.1 1.0
CG C:GLN11 4.6 96.8 1.0
O1A C:GTP502 4.8 94.2 1.0
O2G C:GTP502 4.8 91.0 1.0
CG C:ASP69 4.8 0.1 1.0
OD2 C:ASP98 4.9 0.3 1.0
OE2 C:GLU71 4.9 1.0 1.0

Reference:

T.Naret, I.Khelifi, O.Provot, J.Bignon, H.Levaique, J.Dubois, M.Souce, A.Kasselouri, A.Deroussent, A.Paci, P.F.Varela, B.Gigant, M.Alami, A.Hamze. 1,1-Diheterocyclic Ethylenes Derived From Quinaldine and Carbazole As New Tubulin-Polymerization Inhibitors: Synthesis, Metabolism, and Biological Evaluation. J. Med. Chem. V. 62 1902 2019.
ISSN: ISSN 1520-4804
PubMed: 30525602
DOI: 10.1021/ACS.JMEDCHEM.8B01386
Page generated: Mon Dec 14 22:48:42 2020

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