Calcium in PDB 7lsj: Cu-Bound Crystal Structure of the Engineered Cyt CB562 Variant, DICYT2 - H63A, Crystallized in the Presence of Cu(II)

The structure of Cu-Bound Crystal Structure of the Engineered Cyt CB562 Variant, DICYT2 - H63A, Crystallized in the Presence of Cu(II), PDB code: 7lsj was solved by T.S.Choi, F.A.Tezcan, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	34.40 / 1.26
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	34.28, 82.72, 38.5, 90, 100.78, 90
R / Rfree (%)	17.5 / 19.2

The structure of Cu-Bound Crystal Structure of the Engineered Cyt CB562 Variant, DICYT2 - H63A, Crystallized in the Presence of Cu(II) also contains other interesting chemical elements:

Iron	(Fe)	2 atoms
Copper	(Cu)	1 atom

The binding sites of Calcium atom in the Cu-Bound Crystal Structure of the Engineered Cyt CB562 Variant, DICYT2 - H63A, Crystallized in the Presence of Cu(II) (pdb code 7lsj). This binding sites where shown within 5.0 Angstroms radius around Calcium atom.
In total 5 binding sites of Calcium where determined in the Cu-Bound Crystal Structure of the Engineered Cyt CB562 Variant, DICYT2 - H63A, Crystallized in the Presence of Cu(II), PDB code: 7lsj:
Jump to Calcium binding site number: 1; 2; 3; 4; 5;

Calcium binding site 1 out of 5 in the Cu-Bound Crystal Structure of the Engineered Cyt CB562 Variant, DICYT2 - H63A, Crystallized in the Presence of Cu(II)


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 1 of Cu-Bound Crystal Structure of the Engineered Cyt CB562 Variant, DICYT2 - H63A, Crystallized in the Presence of Cu(II) within 5.0Å range: probe atom residue distance (Å) B Occ C:Ca202 b:10.1 occ:0.90 OD2 C:ASP66 2.4 12.5 1.0 OD1 C:ASP66 2.7 12.1 1.0 CG C:ASP66 2.9 12.2 1.0 O A:HOH341 4.2 15.9 1.0 O C:HOH425 4.3 11.7 1.0 O C:HOH310 4.4 22.8 1.0 CB C:ASP66 4.4 8.8 1.0 O C:HOH457 4.6 12.7 1.0 O C:HOH369 4.6 11.9 1.0 O C:HOH371 4.8 10.0 1.0

Calcium binding site 2 out of 5 in the Cu-Bound Crystal Structure of the Engineered Cyt CB562 Variant, DICYT2 - H63A, Crystallized in the Presence of Cu(II)


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 2 of Cu-Bound Crystal Structure of the Engineered Cyt CB562 Variant, DICYT2 - H63A, Crystallized in the Presence of Cu(II) within 5.0Å range: probe atom residue distance (Å) B Occ C:Ca203 b:17.3 occ:0.95 O C:HOH311 2.4 20.0 1.0 O C:HOH401 4.4 14.2 1.0 OE1 C:GLU81 4.5 20.9 1.0 O C:HOH462 4.6 19.5 1.0 NZ C:LYS77 4.6 18.5 1.0 O C:HOH346 4.6 26.0 1.0 CE C:LYS77 4.6 13.8 1.0

Calcium binding site 3 out of 5 in the Cu-Bound Crystal Structure of the Engineered Cyt CB562 Variant, DICYT2 - H63A, Crystallized in the Presence of Cu(II)


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 3 of Cu-Bound Crystal Structure of the Engineered Cyt CB562 Variant, DICYT2 - H63A, Crystallized in the Presence of Cu(II) within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca203 b:17.1 occ:0.89 O A:HOH377 2.3 25.2 1.0 O A:HOH457 2.4 23.9 1.0 O A:HOH362 2.4 21.2 1.0 O A:HOH340 2.4 14.1 1.0 OE1 A:GLU4 2.4 12.2 1.0 OE2 A:GLU4 2.5 16.0 1.0 O A:HOH379 2.6 14.5 1.0 CD A:GLU4 2.8 13.8 1.0 O A:HOH348 4.2 24.8 1.0 CG A:GLU4 4.3 12.3 1.0 O A:HOH332 4.4 11.1 1.0 O2D A:HEC201 4.5 10.5 1.0 O A:HOH375 4.6 14.1 1.0 O A:HOH446 4.6 17.2 1.0 O A:HOH439 4.9 18.6 1.0 O A:HOH338 4.9 13.2 1.0

Calcium binding site 4 out of 5 in the Cu-Bound Crystal Structure of the Engineered Cyt CB562 Variant, DICYT2 - H63A, Crystallized in the Presence of Cu(II)


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 4 of Cu-Bound Crystal Structure of the Engineered Cyt CB562 Variant, DICYT2 - H63A, Crystallized in the Presence of Cu(II) within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca204 b:17.3 occ:0.83 OD1 A:ASP50 2.4 22.1 1.0 CG A:ASP50 3.6 24.3 1.0 OD2 A:ASP50 4.4 26.3 1.0 CB A:ASP50 4.6 24.7 1.0 O A:GLU49 4.6 23.9 1.0 CA A:ASP50 4.7 23.3 0.7

Calcium binding site 5 out of 5 in the Cu-Bound Crystal Structure of the Engineered Cyt CB562 Variant, DICYT2 - H63A, Crystallized in the Presence of Cu(II)


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 5 of Cu-Bound Crystal Structure of the Engineered Cyt CB562 Variant, DICYT2 - H63A, Crystallized in the Presence of Cu(II) within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca205 b:18.8 occ:0.58 O A:HOH450 2.6 25.2 1.0 O A:LEU38 2.7 9.5 1.0 OE1 A:GLN41 2.7 10.9 1.0 C A:LEU38 3.6 8.4 1.0 CG A:LYS42 3.7 18.0 1.0 CD A:GLN41 3.7 9.6 1.0 CB A:GLN41 3.8 8.4 1.0 CA A:LEU38 3.8 9.8 1.0 CB A:LEU38 3.9 10.7 1.0 CD2 A:LEU38 4.0 12.7 1.0 CG A:GLN41 4.0 9.2 1.0 CD A:LYS42 4.2 19.9 1.0 N A:LYS42 4.5 9.6 1.0 O A:HOH431 4.5 25.2 1.0 CG A:LEU38 4.6 12.2 1.0 C A:GLN41 4.6 9.9 1.0 CA A:GLN41 4.7 9.0 0.9 N A:ASP39 4.8 8.4 1.0 CB A:LYS42 4.9 13.1 1.0 NE2 A:GLN41 4.9 9.8 1.0

T.S.Choi, F.A.Tezcan. Structure-Guided Metal Selectivity in Malleable Protein Interface Mediated By Single Disulfide Bond To Be Published.