3HWN

CATHEPSIN L with AZ13010160

Experimental Data Snapshot

  • Method: X-RAY DIFFRACTION
  • Resolution: 2.33 Å
  • R-Value Free: 0.347 
  • R-Value Work: 0.250 
  • R-Value Observed: 0.252 

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Ligand Structure Quality Assessment 


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


Literature

Design of selective Cathepsin inhibitors

Bethel, P.A., Gerhardt, S., Jones, E.V., Kenny, P.W., Karoutchi, G.I., Morley, A.D., Oldham, K., Rankine, N., Augustin, M., Krapp, S., Simader, H., Steinbacher, S.

(2009) Bioorg Med Chem Lett 19: 4622-4625

  • DOI: https://doi.org/10.1016/j.bmcl.2009.06.090
  • Primary Citation of Related Structures:  
    3HWN

  • PubMed Abstract: 

    A number of molecular recognition features have been exploited in structure-based design of selective Cathepsin inhibitors.

    • Organizational Affiliation: 

    RIRA, AstraZeneca, Mereside, Alderley Park, Macclesfield SK10 4TG, UK.


Macromolecules
Find similar proteins by: 
(by identity cutoff)  |  3D Structure
Entity ID: 1
MoleculeChains Sequence LengthOrganismDetailsImage
Cathepsin L1
A, B, C, D
258Homo sapiensMutation(s): 1 
Gene Names: CTSL1, CTSL
EC: 3.4.22.15
UniProt & NIH Common Fund Data Resources
Find proteins for P07711 (Homo sapiens)
Explore P07711 
Go to UniProtKB:  P07711
PHAROS:  P07711
GTEx:  ENSG00000135047 
Entity Groups  
Sequence Clusters30% Identity50% Identity70% Identity90% Identity95% Identity100% Identity
UniProt GroupP07711
Sequence Annotations
Expand
  • Reference Sequence
Small Molecules
Ligands 1 Unique
IDChains Name / Formula / InChI Key2D Diagram3D Interactions
BD3
Query on BD3
Download Ideal Coordinates CCD File 
E [auth A],
F [auth B],
G [auth C],
H [auth D]		Nalpha-[(3-tert-butyl-1-methyl-1H-pyrazol-5-yl)carbonyl]-N-[(2E)-2-iminoethyl]-3-{5-[(Z)-iminomethyl]-1,3,4-oxadiazol-2-yl}-L-phenylalaninamide
C23 H28 N8 O3
TVWDSIGUOHNHHP-TTWIPJPDSA-N
Binding Affinity Annotations 
IDSourceBinding Affinity
BD3 PDBBind:  3HWN IC50: 2 (nM) from 1 assay(s)
Experimental Data & Validation

Experimental Data

  • Method: X-RAY DIFFRACTION
  • Resolution: 2.33 Å
  • R-Value Free: 0.347 
  • R-Value Work: 0.250 
  • R-Value Observed: 0.252 
  • Space Group: P 1
Unit Cell:
Length ( Å )Angle ( ˚ )
a = 57.07α = 105.34
b = 62.8β = 94.04
c = 67.97γ = 115.26
Software Package:
Software NamePurpose
MOLREPphasing
REFMACrefinement
XDSdata reduction
XSCALEdata 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: 2009-09-15
    Type: Initial release
  • Version 1.1: 2011-07-13
    Changes: Version format compliance
  • Version 1.2: 2017-11-01
    Changes: Advisory, Refinement description
  • Version 1.3: 2021-10-13
    Changes: Advisory, Database references, Derived calculations