Chlorine in PDB 2fyp: GRP94 in Complex with the Novel HSP90 Inhibitor Radester Amine

The structure of GRP94 in Complex with the Novel HSP90 Inhibitor Radester Amine, PDB code: 2fyp was solved by R.M.Immormino, D.T.Gewirth, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	19.87 / 1.95
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	65.610, 84.740, 95.080, 90.00, 90.00, 90.00
R / Rfree (%)	23 / 26.5

The binding sites of Chlorine atom in the GRP94 in Complex with the Novel HSP90 Inhibitor Radester Amine (pdb code 2fyp). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the GRP94 in Complex with the Novel HSP90 Inhibitor Radester Amine, PDB code: 2fyp:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the GRP94 in Complex with the Novel HSP90 Inhibitor Radester Amine


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of GRP94 in Complex with the Novel HSP90 Inhibitor Radester Amine within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1001 b:37.2 occ:1.00 CLAH A:RDE1001 0.0 37.2 1.0 CAV A:RDE1001 1.7 31.6 1.0 CAK A:RDE1001 2.7 31.7 1.0 CAT A:RDE1001 2.7 32.8 1.0 OAF A:RDE1001 3.0 30.6 1.0 O A:HOH1180 3.2 57.4 1.0 ND2 A:ASN107 3.6 18.2 1.0 CD1 A:PHE199 3.7 14.0 1.0 CB A:PHE199 3.7 13.4 1.0 CG A:PHE199 3.8 15.2 1.0 CD2 A:LEU163 4.0 20.3 1.0 CAX A:RDE1001 4.0 31.4 1.0 CAI A:RDE1001 4.0 30.5 1.0 CG A:ASN107 4.3 17.4 1.0 O A:HOH1008 4.4 17.3 1.0 CE1 A:PHE199 4.5 16.5 1.0 CAU A:RDE1001 4.5 30.6 1.0 CB A:ASN107 4.6 16.6 1.0 CD2 A:PHE199 4.7 13.6 1.0 CA A:PHE199 4.9 15.2 1.0 CE A:MET154 4.9 17.6 1.0

Chlorine binding site 2 out of 2 in the GRP94 in Complex with the Novel HSP90 Inhibitor Radester Amine


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of GRP94 in Complex with the Novel HSP90 Inhibitor Radester Amine within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl1002 b:36.2 occ:1.00 CLAH B:RDE1002 0.0 36.2 1.0 CAV B:RDE1002 1.7 30.6 1.0 CAK B:RDE1002 2.7 32.0 1.0 CAT B:RDE1002 2.7 31.6 1.0 OAF B:RDE1002 3.0 30.3 1.0 CD1 B:PHE199 3.6 17.9 1.0 ND2 B:ASN107 3.7 21.5 1.0 CB B:PHE199 3.8 15.8 1.0 CG B:PHE199 3.8 15.4 1.0 CD2 B:LEU163 4.0 17.7 1.0 CAX B:RDE1002 4.0 30.3 1.0 CAI B:RDE1002 4.0 29.4 1.0 CE1 B:PHE199 4.3 14.9 1.0 CG B:ASN107 4.4 22.7 1.0 CB B:ASN107 4.5 16.5 1.0 CAU B:RDE1002 4.5 28.6 1.0 O B:HOH1013 4.6 21.2 1.0 CD2 B:PHE199 4.8 16.7 1.0 CA B:PHE199 4.9 14.0 1.0 CE B:MET154 4.9 12.3 0.5

R.M.Immormino, D.T.Gewirth, B.S.Blagg. Inhibittory Ligands Adopt Different Conformations When Bound to HSP90 or GRP94: Implications For Paralog-Specific Drug Design To Be Published.