Calcium in PDB 5mf4: Tubulin-Dictyostatin Complex

Protein crystallography data

The structure of Tubulin-Dictyostatin Complex, PDB code: 5mf4 was solved by C.Trigili, I.Barasoain, P.A.Sanchez-Murcia, K.Bargsten, M.Redondo-Horcajo, A.Nogales, N.M.Gardner, A.Meyer, G.J.Naylor, E.Gomez-Rubio, F.Gago, M.O.Steinmetz, I.Paterson, A.E.Prota, J.F.Diaz, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 67.85 / 2.30
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 104.010, 156.510, 179.060, 90.00, 90.00, 90.00
R / Rfree (%) 18.3 / 23.3

Other elements in 5mf4:

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

Magnesium (Mg) 4 atoms

Calcium Binding Sites:

The binding sites of Calcium atom in the Tubulin-Dictyostatin Complex (pdb code 5mf4). This binding sites where shown within 5.0 Angstroms radius around Calcium atom.
In total 3 binding sites of Calcium where determined in the Tubulin-Dictyostatin Complex, PDB code: 5mf4:
Jump to Calcium binding site number: 1; 2; 3;

Calcium binding site 1 out of 3 in 5mf4

Go back to Calcium Binding Sites List in 5mf4
Calcium binding site 1 out of 3 in the Tubulin-Dictyostatin Complex


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 1 of Tubulin-Dictyostatin Complex within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Ca503

b:99.7
occ:1.00
OD1 A:ASP39 2.2 0.3 1.0
O A:GLY44 2.3 0.7 1.0
O A:THR41 2.3 0.4 1.0
OE2 A:GLU55 2.3 0.9 1.0
OD2 A:ASP39 2.4 0.9 1.0
O A:HOH614 2.5 98.2 1.0
CG A:ASP39 2.6 0.7 1.0
OG1 A:THR41 2.8 0.7 1.0
OE1 A:GLU55 2.8 97.1 1.0
CD A:GLU55 2.9 98.8 1.0
C A:THR41 3.4 0.1 1.0
C A:GLY44 3.5 0.7 1.0
CB A:THR41 3.8 0.9 1.0
CA A:THR41 4.0 0.3 1.0
CB A:ASP39 4.1 0.8 1.0
N A:GLY44 4.2 0.9 1.0
N A:THR41 4.3 0.3 1.0
N A:GLY45 4.4 0.8 1.0
CG A:GLU55 4.4 91.6 1.0
CA A:GLY44 4.4 0.1 1.0
CA A:GLY45 4.4 0.7 1.0
N A:ILE42 4.6 0.6 1.0
CZ A:PHE49 4.6 86.9 1.0
OD1 A:ASN50 4.7 87.5 1.0
NE2 A:HIS61 4.7 84.3 1.0
OD2 A:ASP47 4.7 96.3 1.0
CA A:ASP39 4.9 0.9 1.0
CA A:ILE42 4.9 0.6 1.0
O A:ASP39 4.9 0.7 1.0
C A:ASP39 4.9 0.6 1.0
ND2 A:ASN50 5.0 84.1 1.0

Calcium binding site 2 out of 3 in 5mf4

Go back to Calcium Binding Sites List in 5mf4
Calcium binding site 2 out of 3 in the Tubulin-Dictyostatin Complex


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 2 of Tubulin-Dictyostatin Complex within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Ca503

b:79.6
occ:1.00
OD2 C:ASP39 2.3 71.4 1.0
O C:GLY44 2.4 0.1 1.0
O C:THR41 2.4 87.7 1.0
OE2 C:GLU55 2.5 68.2 1.0
OG1 C:THR41 2.6 77.7 1.0
OE1 C:GLU55 2.7 71.4 1.0
O C:HOH603 2.7 74.6 1.0
OD1 C:ASP39 2.7 76.8 1.0
CG C:ASP39 2.8 80.0 1.0
CD C:GLU55 2.9 63.0 1.0
C C:THR41 3.4 89.8 1.0
C C:GLY44 3.5 0.1 1.0
CB C:THR41 3.5 86.7 1.0
CA C:THR41 3.9 88.4 1.0
N C:THR41 4.2 89.2 1.0
CB C:ASP39 4.3 85.5 1.0
N C:GLY45 4.3 93.0 1.0
CA C:GLY45 4.3 92.0 1.0
N C:GLY44 4.3 0.6 1.0
CG C:GLU55 4.4 67.2 1.0
CA C:GLY44 4.5 0.1 1.0
N C:ILE42 4.5 93.6 1.0
CZ C:PHE49 4.6 67.9 1.0
OD2 C:ASP47 4.6 93.4 1.0
OD1 C:ASN50 4.7 65.4 1.0
NE2 C:HIS61 4.7 70.4 1.0
CE1 C:PHE49 4.9 71.4 1.0
ND2 C:ASN50 4.9 63.2 1.0
CG2 C:THR41 4.9 82.6 1.0
CA C:ILE42 5.0 87.6 1.0

Calcium binding site 3 out of 3 in 5mf4

Go back to Calcium Binding Sites List in 5mf4
Calcium binding site 3 out of 3 in the Tubulin-Dictyostatin Complex


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 3 of Tubulin-Dictyostatin Complex within 5.0Å range:
probe atom residue distance (Å) B Occ
F:Ca401

b:0.9
occ:1.00
O1B F:ACP402 2.4 0.9 1.0
OE2 F:GLU331 2.5 0.1 1.0
O1G F:ACP402 2.7 0.3 1.0
ND2 F:ASN333 2.9 1.0 1.0
OE1 F:GLU331 2.9 0.2 1.0
CD F:GLU331 3.1 0.0 1.0
CE F:LYS74 3.8 0.3 1.0
PB F:ACP402 3.9 0.2 1.0
CG F:ASN333 4.1 0.1 1.0
NZ F:LYS74 4.1 0.6 1.0
PG F:ACP402 4.1 0.5 1.0
O2B F:ACP402 4.3 0.8 1.0
OD1 F:ASN333 4.5 0.5 1.0
C3B F:ACP402 4.6 0.1 1.0
CG F:GLU331 4.6 0.3 1.0
O F:HOH506 4.8 89.6 1.0
O2G F:ACP402 4.8 0.9 1.0
O1A F:ACP402 5.0 0.4 1.0

Reference:

C.Trigili, I.Barasoain, P.A.Sanchez-Murcia, K.Bargsten, M.Redondo-Horcajo, A.Nogales, N.M.Gardner, A.Meyer, G.J.Naylor, E.Gomez-Rubio, F.Gago, M.O.Steinmetz, I.Paterson, A.E.Prota, J.F.Diaz. Structural Determinants of the Dictyostatin Chemotype For Tubulin Binding Affinity and Antitumor Activity Against Taxane- and Epothilone-Resistant Cancer Cells. Acs Omega V. 1 1192 2016.
ISSN: ESSN 2470-1343
PubMed: 30023505
DOI: 10.1021/ACSOMEGA.6B00317
Page generated: Sat Dec 12 05:37:25 2020

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