1D4Y

HIV-1 PROTEASE TRIPLE MUTANT/TIPRANAVIR COMPLEX


Experimental Data Snapshot

  • Method: X-RAY DIFFRACTION
  • Resolution: 1.97 Å
  • R-Value Free: 0.216 
  • R-Value Observed: 0.174 

wwPDB Validation   3D Report Full Report


This is version 1.6 of the entry. See complete history


Literature

Structure-based design of HIV protease inhibitors: sulfonamide-containing 5,6-dihydro-4-hydroxy-2-pyrones as non-peptidic inhibitors.

Thaisrivongs, S.Skulnick, H.I.Turner, S.R.Strohbach, J.W.Tommasi, R.A.Johnson, P.D.Aristoff, P.A.Judge, T.M.Gammill, R.B.Morris, J.K.Romines, K.R.Chrusciel, R.A.Hinshaw, R.R.Chong, K.T.Tarpley, W.G.Poppe, S.M.Slade, D.E.Lynn, J.C.Horng, M.M.Tomich, P.K.Seest, E.P.Dolak, L.A.Howe, W.J.Howard, G.M.Watenpaugh, K.D.

(1996) J Med Chem 39: 4349-4353


Macromolecules
Find similar proteins by:  (by identity cutoff)  |  3D Structure
Entity ID: 1
MoleculeChains Sequence LengthOrganismDetailsImage
PROTEIN (HIV-1 PROTEASE)
A, B
99Human immunodeficiency virus 1Mutation(s): 3 
EC: 3.4.23.16
UniProt
Find proteins for P03367 (Human immunodeficiency virus type 1 group M subtype B (isolate BRU/LAI))
Explore P03367 
Go to UniProtKB:  P03367
Entity Groups  
Sequence Clusters30% Identity50% Identity70% Identity90% Identity95% Identity100% Identity
UniProt GroupP03367
Sequence Annotations
Expand
  • Reference Sequence
Small Molecules
Ligands 1 Unique
IDChains Name / Formula / InChI Key2D Diagram3D Interactions
TPV
Query on TPV

Download Ideal Coordinates CCD File 
C [auth A]N-(3-{(1R)-1-[(6R)-4-HYDROXY-2-OXO-6-PHENETHYL-6-PROPYL-5,6-DIHYDRO-2H-PYRAN-3-YL]PROPYL}PHENYL)-5-(TRIFLUOROMETHYL)-2-PYRIDINESULFONAMIDE
C31 H33 F3 N2 O5 S
SUJUHGSWHZTSEU-FYBSXPHGSA-N
Binding Affinity Annotations 
IDSourceBinding Affinity
TPV PDBBind:  1D4Y Ki: 8.00e-3 (nM) from 1 assay(s)
BindingDB:  1D4Y Ki: min: 8.00e-3, max: 8 (nM) from 2 assay(s)
IC50: 7.2 (nM) from 1 assay(s)
Binding MOAD:  1D4Y Ki: 8.00e-3 (nM) from 1 assay(s)
Experimental Data & Validation

Experimental Data

  • Method: X-RAY DIFFRACTION
  • Resolution: 1.97 Å
  • R-Value Free: 0.216 
  • R-Value Observed: 0.174 
  • Space Group: P 21 21 2
Unit Cell:
Length ( Å )Angle ( ˚ )
a = 59.785α = 90
b = 87.503β = 90
c = 46.458γ = 90
Software Package:
Software NamePurpose
MERLOTphasing
SHELXL-97refinement
X-GENdata reduction
X-GENdata scaling

Structure Validation

View Full Validation Report



Entry History 

Deposition Data

Revision History  (Full details and data files)

  • Version 1.0: 1999-10-13
    Type: Initial release
  • Version 1.1: 2008-04-27
    Changes: Version format compliance
  • Version 1.2: 2011-07-13
    Changes: Version format compliance
  • Version 1.3: 2012-02-22
    Changes: Database references
  • Version 1.4: 2017-10-04
    Changes: Refinement description
  • Version 1.5: 2021-11-03
    Changes: Database references, Derived calculations
  • Version 1.6: 2024-02-07
    Changes: Data collection