Iodine 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
Calcium	(Ca)	3 atoms

The binding sites of Iodine 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 Iodine atom.
In total 2 binding sites of Iodine where determined in the Crystal Structure of GRP94 N-Terminal Domain Bound to the Purine Inhibitor Pu-H71., PDB code: 8ssv:
Jump to Iodine binding site number: 1; 2;

Iodine binding site 1 out of 2 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 Iodine with other atoms in the I 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:I401 b:55.9 occ:1.00 I A:H71401 0.0 55.9 1.0 C2' A:H71401 2.1 37.1 1.0 C3' A:H71401 3.0 29.8 1.0 C1' A:H71401 3.0 27.1 1.0 O A:HOH514 3.3 30.0 1.0 O A:GLY196 3.3 48.3 1.0 OD1 A:ASN162 3.5 60.5 1.0 S A:H71401 3.5 18.9 1.0 CE1 A:TYR200 3.7 30.8 1.0 OH A:TYR200 3.9 38.6 1.0 ND2 A:ASN162 4.0 60.9 1.0 CB A:PHE199 4.0 22.1 1.0 CZ A:TYR200 4.1 31.4 1.0 CG A:ASN162 4.2 60.5 1.0 C4' A:H71401 4.3 27.0 1.0 C6' A:H71401 4.4 25.6 1.0 C A:GLY196 4.5 45.3 1.0 CD1 A:TYR200 4.6 26.7 1.0 CA A:VAL197 4.6 29.7 1.0 CD2 A:PHE199 4.7 23.6 1.0 CG A:PHE199 4.7 22.0 1.0 O A:HOH570 4.7 35.4 1.0 C5' A:H71401 4.8 26.8 1.0

Iodine binding site 2 out of 2 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 Iodine with other atoms in the I 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:I401 b:57.2 occ:1.00 I B:H71401 0.0 57.2 1.0 C2' B:H71401 2.1 38.5 1.0 C3' B:H71401 3.0 30.1 1.0 C1' B:H71401 3.1 27.4 1.0 O B:GLY196 3.2 40.8 1.0 O B:HOH530 3.4 28.2 1.0 O B:HOH549 3.5 35.1 1.0 S B:H71401 3.6 18.3 1.0 O B:HOH583 4.1 30.3 1.0 CE2 B:TYR200 4.1 26.1 1.0 O B:HOH553 4.1 30.2 1.0 C4' B:H71401 4.3 27.3 1.0 CB B:PHE199 4.3 23.4 1.0 CD2 B:PHE199 4.3 17.7 1.0 C6' B:H71401 4.4 25.9 1.0 O B:ASN162 4.4 63.1 1.0 CD2 B:TYR200 4.5 25.8 1.0 C B:GLY196 4.5 42.2 1.0 CG B:PHE199 4.7 19.7 1.0 C5' B:H71401 4.8 26.3 1.0 C92 B:H71401 4.8 21.3 1.0 CA B:VAL197 5.0 40.4 1.0 O B:HOH582 5.0 30.0 1.0

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