Calcium in PDB 5h74: Crystal Structure of T2R-Ttl-14B Complex

The structure of Crystal Structure of T2R-Ttl-14B Complex, PDB code: 5h74 was solved by Y.Wang, Y.Yu, Q.Chen, J.Yang, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	50.00 / 2.60
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	104.412, 154.025, 185.650, 90.00, 90.00, 90.00
R / Rfree (%)	20.1 / 24.8

The structure of Crystal Structure of T2R-Ttl-14B Complex also contains other interesting chemical elements:

Fluorine	(F)	2 atoms
Magnesium	(Mg)	4 atoms

The binding sites of Calcium atom in the Crystal Structure of T2R-Ttl-14B Complex (pdb code 5h74). This binding sites where shown within 5.0 Angstroms radius around Calcium atom.
In total 2 binding sites of Calcium where determined in the Crystal Structure of T2R-Ttl-14B Complex, PDB code: 5h74:
Jump to Calcium binding site number: 1; 2;

Calcium binding site 1 out of 2 in the Crystal Structure of T2R-Ttl-14B Complex


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 1 of Crystal Structure of T2R-Ttl-14B Complex within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca503 b:58.0 occ:1.00 OE2 A:GLU55 2.4 54.7 1.0 O A:GLY44 2.4 51.0 1.0 OD2 A:ASP39 2.5 56.5 1.0 O A:THR41 2.6 69.8 1.0 OD1 A:ASP39 2.7 54.5 1.0 OG1 A:THR41 2.8 66.2 1.0 CG A:ASP39 3.0 56.7 1.0 OE1 A:GLU55 3.1 55.5 1.0 CD A:GLU55 3.1 54.5 1.0 C A:GLY44 3.5 56.4 1.0 CB A:THR41 3.6 64.8 1.0 C A:THR41 3.6 66.2 1.0 OD2 A:ASP47 3.9 55.6 1.0 CA A:GLY45 4.0 55.4 1.0 CA A:THR41 4.1 66.2 1.0 N A:GLY45 4.1 55.8 1.0 OD1 A:ASN50 4.2 54.1 1.0 CZ A:PHE49 4.3 56.4 1.0 N A:THR41 4.4 64.8 1.0 CB A:ASP39 4.5 57.3 1.0 NE2 A:HIS61 4.6 55.9 1.0 CA A:GLY44 4.6 57.0 1.0 CG A:GLU55 4.6 54.4 1.0 ND2 A:ASN50 4.6 54.3 1.0 N A:GLY44 4.6 59.0 1.0 CE1 A:PHE49 4.7 55.8 1.0 N A:ILE42 4.8 64.5 1.0 O A:HOH634 4.8 40.0 1.0 CG A:ASN50 4.8 52.0 1.0 CG2 A:THR41 5.0 64.1 1.0

Calcium binding site 2 out of 2 in the Crystal Structure of T2R-Ttl-14B Complex


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 2 of Crystal Structure of T2R-Ttl-14B Complex within 5.0Å range: probe atom residue distance (Å) B Occ C:Ca503 b:46.3 occ:1.00 OD2 C:ASP39 2.4 45.8 1.0 O C:THR41 2.4 52.3 1.0 O C:GLY44 2.4 49.9 1.0 O C:HOH609 2.5 27.9 1.0 OE2 C:GLU55 2.5 39.4 1.0 OE1 C:GLU55 2.5 38.2 1.0 OG1 C:THR41 2.5 48.6 1.0 OD1 C:ASP39 2.7 45.0 1.0 CD C:GLU55 2.8 38.7 1.0 CG C:ASP39 2.9 46.4 1.0 C C:THR41 3.5 50.6 1.0 C C:GLY44 3.5 49.5 1.0 CB C:THR41 3.6 50.6 1.0 CA C:THR41 3.9 51.3 1.0 N C:THR41 4.3 50.8 1.0 N C:GLY45 4.3 50.3 1.0 CG C:GLU55 4.3 38.4 1.0 CA C:GLY45 4.4 48.4 1.0 CB C:ASP39 4.4 47.1 1.0 CA C:GLY44 4.4 49.1 1.0 N C:GLY44 4.5 50.1 1.0 OD2 C:ASP47 4.5 43.6 1.0 NE2 C:HIS61 4.5 42.6 1.0 O C:HOH647 4.6 38.3 1.0 N C:ILE42 4.6 51.0 1.0 CZ C:PHE49 4.6 34.3 1.0 OD1 C:ASN50 4.7 36.6 1.0 CE1 C:PHE49 4.7 33.9 1.0 ND2 C:ASN50 4.9 33.7 1.0 CG2 C:THR41 4.9 49.3 1.0

Y.Wang, Y.Yu, Q.Chen, J.Yang. Structure-Activity Relationship Studies of Tubulysin Analogues: Anticancer N-Alkyltubulysins with Subpicomolar Activity and the Crystal Structure Binding to Tubulin To Be Published.