Calcium in PDB 7au5: Tubulin-Noscapine-Analogue-14E Complex

The structure of Tubulin-Noscapine-Analogue-14E Complex, PDB code: 7au5 was solved by C.Yong, S.M.Devine, A.-C.Abel, D.Muthiah, X.Gao, R.Callaghan, B.Capuano, M.O.Steinmetz, A.E.Prota, P.J.Scammels, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	47.88 / 2.20
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	104.642, 157.838, 180.35, 90, 90, 90
R / Rfree (%)	17.8 / 21.2

The structure of Tubulin-Noscapine-Analogue-14E Complex also contains other interesting chemical elements:

Magnesium

(Mg)

5 atoms

The binding sites of Calcium atom in the Tubulin-Noscapine-Analogue-14E Complex (pdb code 7au5). This binding sites where shown within 5.0 Angstroms radius around Calcium atom.
In total 5 binding sites of Calcium where determined in the Tubulin-Noscapine-Analogue-14E Complex, PDB code: 7au5:
Jump to Calcium binding site number: 1; 2; 3; 4; 5;

Calcium binding site 1 out of 5 in the Tubulin-Noscapine-Analogue-14E Complex


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 1 of Tubulin-Noscapine-Analogue-14E Complex within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca503 b:79.7 occ:1.00 O A:THR41 2.3 93.7 1.0 O A:GLY44 2.4 87.1 1.0 O A:HOH603 2.4 74.9 1.0 OD1 A:ASP39 2.4 82.4 1.0 OD2 A:ASP39 2.4 84.2 1.0 OE2 A:GLU55 2.5 79.5 1.0 OG1 A:THR41 2.5 81.5 1.0 OE1 A:GLU55 2.8 84.8 1.0 CG A:ASP39 2.8 81.4 1.0 CD A:GLU55 3.0 83.9 1.0 C A:THR41 3.3 94.7 1.0 CB A:THR41 3.3 86.6 1.0 C A:GLY44 3.5 89.5 1.0 CA A:THR41 3.7 91.8 1.0 N A:THR41 4.1 99.1 1.0 CA A:GLY45 4.2 86.8 1.0 N A:GLY45 4.3 92.8 1.0 CB A:ASP39 4.3 82.2 1.0 CZ A:PHE49 4.3 75.0 1.0 N A:ILE42 4.4 100.6 1.0 CG A:GLU55 4.5 84.1 1.0 N A:GLY44 4.5 90.9 1.0 OD1 A:ASN50 4.5 81.5 1.0 OD2 A:ASP47 4.5 78.6 1.0 CA A:GLY44 4.6 96.1 1.0 CG2 A:THR41 4.7 86.7 1.0 CE1 A:PHE49 4.8 68.3 1.0 ND2 A:ASN50 4.8 75.5 1.0 O A:HOH707 4.8 82.7 1.0 NE2 A:HIS61 4.8 83.2 1.0 CA A:ILE42 4.9 107.5 1.0

Calcium binding site 2 out of 5 in the Tubulin-Noscapine-Analogue-14E Complex


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 2 of Tubulin-Noscapine-Analogue-14E Complex within 5.0Å range:

Calcium binding site 3 out of 5 in the Tubulin-Noscapine-Analogue-14E Complex


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 3 of Tubulin-Noscapine-Analogue-14E Complex within 5.0Å range: probe atom residue distance (Å) B Occ B:Ca505 b:100.2 occ:1.00 O B:HOH616 2.3 68.8 1.0 OE1 B:GLU113 2.5 76.4 1.0 OE2 B:GLU113 3.1 82.1 1.0 CD B:GLU113 3.2 77.3 1.0 CG B:GLU113 4.6 62.9 1.0 OE1 B:GLU110 4.8 58.3 1.0

Calcium binding site 4 out of 5 in the Tubulin-Noscapine-Analogue-14E Complex


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 4 of Tubulin-Noscapine-Analogue-14E Complex within 5.0Å range: probe atom residue distance (Å) B Occ C:Ca503 b:64.4 occ:1.00 O C:THR41 2.3 75.7 1.0 OE2 C:GLU55 2.4 64.8 1.0 OE1 C:GLU55 2.4 60.5 1.0 O C:HOH610 2.5 59.5 1.0 OD2 C:ASP39 2.5 64.7 1.0 O C:GLY44 2.5 68.2 1.0 OG1 C:THR41 2.6 68.0 1.0 OD1 C:ASP39 2.7 69.8 1.0 CD C:GLU55 2.8 65.1 1.0 CG C:ASP39 3.0 66.8 1.0 C C:THR41 3.4 74.0 1.0 C C:GLY44 3.5 78.1 1.0 CB C:THR41 3.6 77.2 1.0 CA C:THR41 3.9 75.5 1.0 O C:HOH608 4.1 68.3 1.0 N C:THR41 4.2 72.2 1.0 N C:GLY45 4.3 76.5 1.0 CG C:GLU55 4.3 55.9 1.0 CA C:GLY45 4.3 71.9 1.0 O C:HOH618 4.3 64.9 1.0 N C:GLY44 4.3 73.0 1.0 CA C:GLY44 4.4 76.6 1.0 OD2 C:ASP47 4.4 70.2 1.0 CB C:ASP39 4.5 65.5 1.0 N C:ILE42 4.5 77.4 1.0 OD1 C:ASN50 4.5 58.6 1.0 CZ C:PHE49 4.6 53.2 1.0 NE2 C:HIS61 4.7 56.0 1.0 ND2 C:ASN50 4.9 50.7 1.0 CE1 C:PHE49 4.9 57.9 1.0 CG2 C:THR41 4.9 59.2 1.0 CA C:ILE42 4.9 71.0 1.0

Calcium binding site 5 out of 5 in the Tubulin-Noscapine-Analogue-14E Complex


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 5 of Tubulin-Noscapine-Analogue-14E Complex within 5.0Å range: probe atom residue distance (Å) B Occ E:Ca201 b:103.4 occ:1.00 O A:HOH658 3.1 70.5 1.0 OD2 E:ASP44 3.2 111.0 1.0 O A:HOH668 3.4 65.1 1.0 NZ A:LYS166 4.2 65.2 1.0 O A:GLY162 4.2 81.4 1.0 OG A:SER158 4.3 76.7 1.0 CG E:ASP44 4.3 110.6 1.0 O A:HOH705 4.5 85.0 1.0 O A:GLU196 4.6 64.1 1.0 OD1 E:ASP44 4.7 98.3 1.0 CB A:SER158 4.7 72.2 1.0 OD1 A:ASP199 4.8 63.7 1.0

C.Yong, S.Devine, A.C.Abel, S.Tomlins, D.Muthiah, X.G.Gao, R.Callaghan, M.Steinmetz, A.Prota, B.Capuano, P.J.Scammells. 1,3-Benzodioxole Modified Noscapine Analogues: Synthesis, Antiproliferative Activity and Tubulin Bound Structure. Chemmedchem 2021.
ISSN: ESSN 1860-7187
PubMed: 34159741
DOI: 10.1002/CMDC.202100363