Magnesium in PDB 7s9f: Cryogenic Human HSP90A-Ntd Bound to BIIB021

All present enzymatic activity of Cryogenic Human HSP90A-Ntd Bound to BIIB021:
3.6.4.10;

The structure of Cryogenic Human HSP90A-Ntd Bound to BIIB021, PDB code: 7s9f was solved by T.R.Stachowski, M.Vanarotti, J.Seetharaman, M.Fischer, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	57.10 / 2.30
Space group	I 2 2 2
Cell size a, b, c (Å), α, β, γ (°)	70.28, 89.668, 97.948, 90, 90, 90
R / Rfree (%)	21.6 / 24.6

The structure of Cryogenic Human HSP90A-Ntd Bound to BIIB021 also contains other interesting chemical elements:

Chlorine

(Cl)

1 atom

The binding sites of Magnesium atom in the Cryogenic Human HSP90A-Ntd Bound to BIIB021 (pdb code 7s9f). This binding sites where shown within 5.0 Angstroms radius around Magnesium atom.
In total 2 binding sites of Magnesium where determined in the Cryogenic Human HSP90A-Ntd Bound to BIIB021, PDB code: 7s9f:
Jump to Magnesium binding site number: 1; 2;

Magnesium binding site 1 out of 2 in the Cryogenic Human HSP90A-Ntd Bound to BIIB021


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 1 of Cryogenic Human HSP90A-Ntd Bound to BIIB021 within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg302 b:54.6 occ:1.00 H A:GLY167 2.9 49.4 1.0 O A:HOH498 3.0 53.0 1.0 OG A:SER31 3.2 49.6 1.0 HA A:SER31 3.2 56.7 1.0 HA2 A:GLY167 3.4 47.3 1.0 HB1 A:ALA166 3.4 42.9 0.0 HB1 A:ALA166 3.4 44.2 1.0 O A:HOH411 3.4 40.9 1.0 HD12 A:ILE34 3.5 57.5 1.0 HG A:SER31 3.6 60.2 1.0 N A:GLY167 3.7 40.7 1.0 HB3 A:ALA166 3.9 42.9 0.0 CB A:SER31 3.9 42.5 1.0 HB3 A:SER31 3.9 51.6 1.0 HB3 A:ALA166 3.9 44.2 1.0 CA A:SER31 3.9 46.7 1.0 CA A:GLY167 4.0 38.9 1.0 CB A:ALA166 4.1 35.3 0.0 CB A:ALA166 4.1 36.3 1.0 HB A:ILE34 4.4 55.3 1.0 CD1 A:ILE34 4.4 47.4 1.0 N A:SER31 4.4 42.2 1.0 HG21 A:ILE34 4.6 56.6 1.0 HA3 A:GLY167 4.6 47.3 1.0 H A:SER31 4.6 51.3 1.0 HD11 A:ILE34 4.6 57.5 1.0 HD22 A:ASN35 4.7 69.8 1.0 C A:ALA166 4.8 38.1 0.0 C A:ALA166 4.8 38.1 1.0 HB2 A:ALA166 4.8 42.9 0.0 HB2 A:ALA166 4.8 44.2 1.0 HB2 A:SER31 4.8 51.6 1.0 O A:HOH436 4.9 37.1 1.0 HG13 A:ILE34 5.0 53.6 1.0 C A:MET30 5.0 36.6 1.0 HD13 A:ILE34 5.0 57.5 1.0

Magnesium binding site 2 out of 2 in the Cryogenic Human HSP90A-Ntd Bound to BIIB021


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 2 of Cryogenic Human HSP90A-Ntd Bound to BIIB021 within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg303 b:45.0 occ:1.00 HD21 A:ASN79 2.8 42.7 1.0 ND2 A:ASN79 3.6 35.1 1.0 OD1 A:ASN79 3.8 38.9 1.0 HZ A:PHE221 3.9 45.9 1.0 NE2 A:HIS77 3.9 42.6 1.0 CE1 A:HIS77 4.0 43.3 1.0 HE2 A:HIS77 4.0 51.7 1.0 CG A:ASN79 4.1 37.2 1.0 HE1 A:HIS77 4.2 52.6 1.0 CD2 A:HIS77 4.2 42.8 1.0 HD22 A:ASN79 4.2 42.7 1.0 ND1 A:HIS77 4.3 41.5 1.0 CG A:HIS77 4.4 44.4 1.0 HE1 A:PHE221 4.5 51.6 1.0 HG1 A:THR219 4.5 48.5 1.0 HD2 A:HIS77 4.5 51.9 1.0 O A:HOH410 4.5 34.4 1.0 CZ A:PHE221 4.7 37.7 1.0 HG21 A:THR219 4.8 45.4 1.0 HB A:THR219 4.9 47.3 1.0

T.R.Stachowski, M.Vanarotti, J.Seetharaman, K.Lopez, M.Fischer. Water Networks Repopulate Protein-Ligand Interfaces with Temperature. Angew.Chem.Int.Ed.Engl. V. 61 12919 2022.
ISSN: ESSN 1521-3773
PubMed: 35648650
DOI: 10.1002/ANIE.202112919