› 6tn5

X-ray diffraction
1.16Å resolution

Rapid optimisation of fragments and hits to lead compounds from screening of crude reaction mixtures

Released:
DOI: 10.2210/pdb6tn5/pdb
PDB entry 6tn5 coloured by chain, front view.
PDB entry 6tn5 coloured by chain, side view.
PDB entry 6tn5 coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Rapid optimisation of fragments and hits to lead compounds from screening of crude reaction mixtures
Baker LM, Aimon A, Murray JB, Surgenor AE, Matassova N, Roughley SD, Collins PM, Krojer T, von Delft F, Hubbard RE
Commun Chem (2020)

Function and Biology Details

Reaction catalysed: 
ATP + H(2)O = ADP + phosphate
Biochemical function:
Biological process:
Cellular component:
  • not assigned
Sequence domains:

Structure analysis Details

Assembly composition:
monomeric (preferred)
Assembly name:
PDBe Complex ID:
PDB-CPX-139817 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
Heat shock protein HSP 90-alpha Chain: AAA
Molecule details ›
Chain: AAA
Length: 230 amino acids
Theoretical weight: 25.93 KDa
Source organism: Homo sapiens
Expression system: Escherichia coli BL21(DE3)
UniProt:
  • Canonical: P07900 (Residues: 9-236; Coverage: 31%)
Gene names: HSP90A, HSP90AA1, HSPC1, HSPCA
Sequence domains: Histidine kinase-, DNA gyrase B-, and HSP90-like ATPase

Ligands and Environments

2 bound ligands:
Ligand NL8 1 x NL8
Ligand CL 1 x CL
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: DIAMOND BEAMLINE I04-1
Spacegroup: I222
Unit cell:
a: 65.72Å b: 89.53Å c: 100.025Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.169 0.169 0.184
Expression system: Escherichia coli BL21(DE3)

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