1YT9

HIV Protease with oximinoarylsulfonamide bound


Experimental Data Snapshot

  • Method: X-RAY DIFFRACTION
  • Resolution: 3.00 Å
  • R-Value Free: 0.338 
  • R-Value Work: 0.248 

wwPDB Validation   3D Report Full Report


This is version 1.3 of the entry. See complete history


Literature

Oximinoarylsulfonamides as potent HIV protease inhibitors.

Yeung, C.M.Klein, L.L.Flentge, C.A.Randolph, J.T.Zhao, C.Sun, M.Dekhtyar, T.Stoll, V.S.Kempf, D.J.

(2005) Bioorg Med Chem Lett 15: 2275-2278

  • DOI: https://doi.org/10.1016/j.bmcl.2005.03.008
  • Primary Citation of Related Structures:  
    1YT9

  • PubMed Abstract: 

    The need for a potent HIV protease inhibitor (PI) to combat emerging PI-resistant viruses is anticipated. Analogs formulated from the combination of structural fragments of Ritonavir, Lopinavir, and Amprenavir were synthesized. Analogs containing the oxime pharmacophore were found to have improved activities against both wild type and resistant (A17) viruses. The synthesis and structure-activity relationships (SAR) based upon the in vitro IC50 of this series of compounds are reported.


  • Organizational Affiliation

    Abbott Laboratories, GPRD, D-47D, Building AP52N, 200 Abbott Park Road, Abbott Park, IL 60064-3501, USA. clinton.yeung@abbott.com


Macromolecules
Find similar proteins by:  (by identity cutoff)  |  3D Structure
Entity ID: 1
MoleculeChains Sequence LengthOrganismDetailsImage
Pol polyprotein
A, B
99Human immunodeficiency virus 1Mutation(s): 0 
Gene Names: POL
UniProt
Find proteins for P03366 (Human immunodeficiency virus type 1 group M subtype B (isolate BH10))
Explore P03366 
Go to UniProtKB:  P03366
Entity Groups  
Sequence Clusters30% Identity50% Identity70% Identity90% Identity95% Identity100% Identity
UniProt GroupP03366
Sequence Annotations
Expand
  • Reference Sequence
Small Molecules
Ligands 1 Unique
IDChains Name / Formula / InChI Key2D Diagram3D Interactions
OIS
Query on OIS

Download Ideal Coordinates CCD File 
C [auth A](S)-N-((2S,3R)-3-HYDROXY-4-(4-((E)-(HYDROXYIMINO)METHYL)-N-ISOBUTYLPHENYLSULFONAMIDO)-1-PHENYLBUTAN-2-YL)-3-METHYL-2-(3 -((2-METHYLTHIAZOL-4-YL)METHYL)-2-OXOIMIDAZOLIDIN-1-YL)BUTANAMIDE
C34 H46 N6 O6 S2
PJLSJXTZOMOVBI-KKWNBLJUSA-N
Binding Affinity Annotations 
IDSourceBinding Affinity
OIS BindingDB:  1YT9 IC50: 5 (nM) from 1 assay(s)
PDBBind:  1YT9 IC50: 5 (nM) from 1 assay(s)
Experimental Data & Validation

Experimental Data

  • Method: X-RAY DIFFRACTION
  • Resolution: 3.00 Å
  • R-Value Free: 0.338 
  • R-Value Work: 0.248 
  • Space Group: P 21 21 2
Unit Cell:
Length ( Å )Angle ( ˚ )
a = 58.041α = 90
b = 85.954β = 90
c = 46.033γ = 90
Software Package:
Software NamePurpose
CNXrefinement
DENZOdata reduction
SCALEPACKdata scaling
CNSphasing

Structure Validation

View Full Validation Report



Entry History 

Deposition Data

Revision History  (Full details and data files)

  • Version 1.0: 2005-04-12
    Type: Initial release
  • Version 1.1: 2008-04-30
    Changes: Version format compliance
  • Version 1.2: 2011-07-13
    Changes: Version format compliance
  • Version 1.3: 2024-02-14
    Changes: Data collection, Database references, Derived calculations, Structure summary