Chlorine in PDB 9msv: Candida Albicans HSP90 Nucleotide Binding Domain in Complex with BEP800

The structure of Candida Albicans HSP90 Nucleotide Binding Domain in Complex with BEP800, PDB code: 9msv was solved by M.E.Kowalewski, M.R.Redinbo, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	47.05 / 2.07
Space group	P 43 2 2
Cell size a, b, c (Å), α, β, γ (°)	73.915, 73.915, 108.003, 90, 90, 90
R / Rfree (%)	18.2 / 22.6

The binding sites of Chlorine atom in the Candida Albicans HSP90 Nucleotide Binding Domain in Complex with BEP800 (pdb code 9msv). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Candida Albicans HSP90 Nucleotide Binding Domain in Complex with BEP800, PDB code: 9msv:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Candida Albicans HSP90 Nucleotide Binding Domain in Complex with BEP800


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Candida Albicans HSP90 Nucleotide Binding Domain in Complex with BEP800 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl301 b:30.1 occ:1.00 CL1 A:2KL301 0.0 30.1 1.0 C21 A:2KL301 1.8 29.6 1.0 HE1 A:MET87 2.7 35.9 1.0 C20 A:2KL301 2.7 28.9 1.0 C10 A:2KL301 2.7 24.9 1.0 H20 A:2KL301 2.8 34.6 1.0 HD11 A:LEU96 2.9 46.9 1.0 C4 A:2KL301 3.0 23.7 1.0 N1 A:2KL301 3.1 23.5 1.0 HE2 A:MET87 3.4 35.9 1.0 HD1 A:PHE127 3.5 30.6 1.0 CE A:MET87 3.5 29.9 1.0 O A:HOH473 3.5 24.9 1.0 HG11 A:VAL139 3.5 26.0 1.0 HE1 A:PHE127 3.6 30.3 1.0 HD11 A:LEU176 3.6 27.9 1.0 CD1 A:PHE127 3.7 25.5 1.0 CE1 A:PHE127 3.7 25.3 1.0 HD23 A:LEU96 3.7 47.9 1.0 CD1 A:LEU96 3.8 39.0 1.0 C5 A:2KL301 3.9 26.9 1.0 HG21 A:THR174 4.0 28.3 1.0 C17 A:2KL301 4.0 31.9 1.0 C19 A:2KL301 4.0 30.6 1.0 C2 A:2KL301 4.1 21.6 1.0 HE3 A:MET87 4.1 35.9 1.0 HG21 A:VAL139 4.2 32.4 1.0 HD12 A:LEU96 4.2 46.9 1.0 HD13 A:LEU96 4.3 46.9 1.0 CG1 A:VAL139 4.4 21.7 1.0 HD21 A:LEU176 4.4 33.3 1.0 HG13 A:VAL139 4.4 26.0 1.0 CD2 A:LEU96 4.4 40.0 1.0 C18 A:2KL301 4.5 30.1 1.0 CG A:PHE127 4.5 29.6 1.0 CD1 A:LEU176 4.5 23.2 1.0 CG A:LEU96 4.6 41.8 1.0 HD21 A:LEU96 4.6 47.9 1.0 SD A:MET87 4.6 35.3 1.0 CZ A:PHE127 4.6 28.3 1.0 HG A:LEU96 4.6 50.1 1.0 HB2 A:PHE127 4.6 29.3 1.0 HD21 A:ASN40 4.6 34.9 1.0 HD12 A:LEU176 4.7 27.9 1.0 C9 A:2KL301 4.7 26.5 1.0 H9 A:2KL301 4.8 31.9 1.0 C6 A:2KL301 4.8 22.9 1.0 N3 A:2KL301 4.8 24.3 1.0 N11 A:2KL301 4.8 25.5 1.0 H17 A:2KL301 4.8 38.3 1.0 CG2 A:THR174 4.9 23.6 1.0 CG2 A:VAL139 4.9 27.0 1.0 HZ A:PHE127 4.9 34.0 1.0 HG22 A:VAL139 4.9 32.4 1.0 H111 A:2KL301 5.0 30.6 1.0 HG12 A:VAL139 5.0 26.0 1.0

Chlorine binding site 2 out of 2 in the Candida Albicans HSP90 Nucleotide Binding Domain in Complex with BEP800


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Candida Albicans HSP90 Nucleotide Binding Domain in Complex with BEP800 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl301 b:39.7 occ:1.00 CL2 A:2KL301 0.0 39.7 1.0 C19 A:2KL301 1.8 30.6 1.0 C18 A:2KL301 2.7 30.1 1.0 C20 A:2KL301 2.7 28.9 1.0 H20 A:2KL301 2.9 34.6 1.0 O24 A:2KL301 2.9 34.5 1.0 HB3 A:PHE127 3.0 29.3 1.0 H312 A:2KL301 3.4 46.8 1.0 HE2 A:TYR128 3.4 38.3 1.0 O A:HOH479 3.4 24.6 1.0 HB2 A:PHE127 3.5 29.3 1.0 CB A:PHE127 3.7 24.4 1.0 HD12 A:LEU96 3.7 46.9 1.0 CE2 A:TYR128 4.0 31.9 1.0 HA A:VAL125 4.0 33.6 1.0 C17 A:2KL301 4.0 31.9 1.0 C21 A:2KL301 4.0 29.6 1.0 C25 A:2KL301 4.2 35.3 1.0 HD2 A:PHE127 4.2 33.4 1.0 CG A:PHE127 4.2 29.6 1.0 H252 A:2KL301 4.2 42.3 1.0 C31 A:2KL301 4.4 39.0 1.0 H A:PHE127 4.4 26.7 1.0 HH A:TYR128 4.4 50.0 1.0 CD2 A:PHE127 4.4 27.8 1.0 O A:ASN95 4.5 68.0 1.0 O A:GLY124 4.5 32.7 1.0 H311 A:2KL301 4.5 46.8 1.0 HD2 A:TYR128 4.5 39.0 1.0 CD1 A:LEU96 4.6 39.0 1.0 C10 A:2KL301 4.6 24.9 1.0 HD11 A:LEU96 4.6 46.9 1.0 HB2 A:ALA100 4.6 84.6 1.0 HD22 A:ASN40 4.6 34.9 1.0 CD2 A:TYR128 4.6 32.5 1.0 HG12 A:VAL125 4.6 46.8 1.0 CZ A:TYR128 4.7 32.1 1.0 OH A:TYR128 4.7 41.6 1.0 H251 A:2KL301 4.8 42.3 1.0 H17 A:2KL301 4.9 38.3 1.0 HA A:LEU96 4.9 75.2 1.0 N27 A:2KL301 4.9 45.6 1.0 CA A:PHE127 5.0 22.5 1.0 CA A:VAL125 5.0 28.0 1.0 HB1 A:ALA100 5.0 84.6 1.0

M.E.Kowalewski, S.Zagler, M.R.Redinbo. Structural Insights Into Selectively Targeting Candida Albicans HSP90. Biochemistry 2025.
ISSN: ISSN 0006-2960
PubMed: 40397669
DOI: 10.1021/ACS.BIOCHEM.5C00015