Calcium in PDB 8ssv: Crystal Structure of GRP94 N-Terminal Domain Bound to the Purine Inhibitor Pu-H71.

The structure of Crystal Structure of GRP94 N-Terminal Domain Bound to the Purine Inhibitor Pu-H71., PDB code: 8ssv was solved by N.L.S.Que, D.T.Gewirth, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	75.07 / 1.72
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	51.902, 65.429, 75.376, 90, 95.2, 90
R / Rfree (%)	20.9 / 25.2

The structure of Crystal Structure of GRP94 N-Terminal Domain Bound to the Purine Inhibitor Pu-H71. also contains other interesting chemical elements:

Magnesium	(Mg)	1 atom
Iodine	(I)	2 atoms

The binding sites of Calcium atom in the Crystal Structure of GRP94 N-Terminal Domain Bound to the Purine Inhibitor Pu-H71. (pdb code 8ssv). This binding sites where shown within 5.0 Angstroms radius around Calcium atom.
In total 3 binding sites of Calcium where determined in the Crystal Structure of GRP94 N-Terminal Domain Bound to the Purine Inhibitor Pu-H71., PDB code: 8ssv:
Jump to Calcium binding site number: 1; 2; 3;

Calcium binding site 1 out of 3 in the Crystal Structure of GRP94 N-Terminal Domain Bound to the Purine Inhibitor Pu-H71.


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 GRP94 N-Terminal Domain Bound to the Purine Inhibitor Pu-H71. within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca405 b:40.5 occ:1.00 O A:HOH539 2.5 30.5 1.0 O A:ASN216 2.6 20.2 1.0 C A:ASN216 3.8 19.5 1.0 O A:HOH565 4.1 38.9 1.0 O A:HOH573 4.4 30.5 1.0 O A:HOH530 4.5 30.5 1.0 CA A:ASN216 4.5 20.5 1.0 O A:HOH579 4.7 30.5 1.0 N A:ASN217 4.7 14.2 1.0 CB A:ASN216 4.8 19.8 1.0 CA A:ASN217 4.8 16.9 1.0

Calcium binding site 2 out of 3 in the Crystal Structure of GRP94 N-Terminal Domain Bound to the Purine Inhibitor Pu-H71.


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 GRP94 N-Terminal Domain Bound to the Purine Inhibitor Pu-H71. within 5.0Å range: probe atom residue distance (Å) B Occ B:Ca402 b:90.5 occ:1.00 OG B:SER109 2.5 18.0 1.0 OD2 B:ASP113 2.9 17.4 1.0 O B:HOH537 3.0 30.7 1.0 C B:SER109 3.1 9.6 1.0 O B:SER109 3.1 11.2 1.0 CB B:SER109 3.1 18.8 1.0 OD1 B:ASP110 3.3 19.5 1.0 N B:ASP110 3.4 15.0 1.0 O B:HOH508 3.7 30.5 1.0 CA B:SER109 3.7 11.7 1.0 CG B:ASP113 3.8 20.6 1.0 CA B:ASP110 3.8 12.5 1.0 O B:HOH548 4.1 30.4 1.0 ND2 B:ASN276 4.2 60.5 1.0 CG B:ASN276 4.3 53.8 1.0 OD1 B:ASP113 4.3 19.9 1.0 CG B:ASP110 4.3 20.4 1.0 O B:SER106 4.5 15.9 1.0 OD1 B:ASN276 4.5 49.2 1.0 CB B:ASP113 4.7 17.4 1.0 O B:HOH578 4.7 29.6 1.0 O B:PHE274 4.7 35.2 1.0 CB B:ASP110 4.7 14.7 1.0 CB B:ASN276 4.8 52.7 1.0 N B:SER109 4.8 15.3 1.0 C B:ASP110 5.0 16.7 1.0

Calcium binding site 3 out of 3 in the Crystal Structure of GRP94 N-Terminal Domain Bound to the Purine Inhibitor Pu-H71.


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 3 of Crystal Structure of GRP94 N-Terminal Domain Bound to the Purine Inhibitor Pu-H71. within 5.0Å range: probe atom residue distance (Å) B Occ B:Ca409 b:50.3 occ:1.00 O B:ASN216 2.5 20.5 1.0 O B:ACT408 2.7 44.2 0.6 C B:ASN216 3.7 16.9 1.0 C B:ACT408 3.9 42.1 1.0 CA B:ASN216 4.5 15.4 1.0 O B:HOH589 4.5 30.3 1.0 CH3 B:ACT408 4.6 39.4 1.0 O B:HOH591 4.6 30.4 1.0 N B:ASN217 4.7 14.9 1.0 CB B:ASN216 4.8 18.5 1.0 CA B:ASN217 4.8 15.3 1.0 OXT B:ACT408 4.9 41.9 0.8

N.L.S.Que, P.M.Seidler, W.J.Aw, G.Chiosis, D.T.Gewirth. Selective Inhibition of HSP90 Paralogs: Uncovering the Role of Helix 1 in GRP94-Selective Ligand Binding. Proteins 2024.
ISSN: ESSN 1097-0134
PubMed: 39473058
DOI: 10.1002/PROT.26756