3HZ1

Crystal structure of Hsp90 with fragments 37-D04 and 42-C03

Experimental Data Snapshot

  • Method: X-RAY DIFFRACTION
  • Resolution: 2.30 Å
  • R-Value Free: 0.265 
  • R-Value Work: 0.201 
  • R-Value Observed: 0.204 

Starting Model: other
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Ligand Structure Quality Assessment 


This is version 1.3 of the entry. See complete history. 


Literature

Crystal structure of Hsp90 with fragments 37-D04 and 42-C03

Barker, J., Mather, O., Cheng, R.K.Y., Palan, S., Felicetti, B., Whittaker, M.

To be published.

Macromolecules
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(by identity cutoff)  |  3D Structure
Entity ID: 1
MoleculeChains Sequence LengthOrganismDetailsImage
Heat shock protein HSP 90-alpha249Homo sapiensMutation(s): 0 
EC: 3.6.4.10
UniProt & NIH Common Fund Data Resources
Find proteins for P07900 (Homo sapiens)
Explore P07900 
Go to UniProtKB:  P07900
PHAROS:  P07900
GTEx:  ENSG00000080824 
Entity Groups  
Sequence Clusters30% Identity50% Identity70% Identity90% Identity95% Identity100% Identity
UniProt GroupP07900
Sequence Annotations
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  • Reference Sequence
Small Molecules
Ligands 2 Unique
IDChains Name / Formula / InChI Key2D Diagram3D Interactions
37D
Query on 37D
Download Ideal Coordinates CCD File 
C [auth A]methyl 5-furan-2-yl-3-methyl-1H-pyrazole-4-carboxylate
C10 H10 N2 O3
QIPOGDVPLFLWHT-UHFFFAOYSA-N
42C
Query on 42C
Download Ideal Coordinates CCD File 
B [auth A]N,N-dimethyl-7H-purin-6-amine
C7 H9 N5
BVIAOQMSVZHOJM-UHFFFAOYSA-N
Binding Affinity Annotations 
IDSourceBinding Affinity
37D BindingDB:  3HZ1 IC50: 1.00e+6 (nM) from 1 assay(s)
42C BindingDB:  3HZ1 IC50: 1.50e+6 (nM) from 1 assay(s)
Experimental Data & Validation

Experimental Data

  • Method: X-RAY DIFFRACTION
  • Resolution: 2.30 Å
  • R-Value Free: 0.265 
  • R-Value Work: 0.201 
  • R-Value Observed: 0.204 
  • Space Group: I 2 2 2
Unit Cell:
Length ( Å )Angle ( ˚ )
a = 66.952α = 90
b = 91.061β = 90
c = 99.31γ = 90
Software Package:
Software NamePurpose
CrystalCleardata collection
MOLREPphasing
REFMACrefinement
CrystalCleardata reduction
CrystalCleardata scaling

Structure Validation

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Ligand Structure Quality Assessment 


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Entry History 

Deposition Data

Revision History  (Full details and data files)

  • Version 1.0: 2010-07-14
    Type: Initial release
  • Version 1.1: 2011-07-13
    Changes: Version format compliance
  • Version 1.2: 2024-03-20
    Changes: Data collection, Database references, Derived calculations
  • Version 1.3: 2024-04-03
    Changes: Refinement description