1HPV

CRYSTAL STRUCTURE OF HIV-1 PROTEASE IN COMPLEX WITH VX-478, A POTENT AND ORALLY BIOAVAILABLE INHIBITOR OF THE ENZYME

Experimental Data Snapshot

  • Method: X-RAY DIFFRACTION
  • Resolution: 1.90 Å
  • R-Value Work: 0.192 
  • R-Value Observed: 0.192 

wwPDB Validation   3D Report Full Report


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


Literature

Crystal Structure of HIV-1 Protease in Complex with Vx-478, a Potent and Orally Bioavailable Inhibitor of the Enzyme

Kim, E.E., Baker, C.T., Dwyer, M.D., Murcko, M.A., Rao, B.G., Tung, R.D., Navia, M.A.

(1995) J Am Chem Soc 117: 1181-1182


Macromolecules
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(by identity cutoff)  |  3D Structure
Entity ID: 1
MoleculeChains Sequence LengthOrganismDetailsImage
HIV-1 PROTEASE
A, B
99Human immunodeficiency virus 1Mutation(s): 0 
EC: 3.4.23
UniProt
Find proteins for P04587 (Human immunodeficiency virus type 1 group M subtype B (isolate BH5))
Explore P04587 
Go to UniProtKB:  P04587
Entity Groups  
Sequence Clusters30% Identity50% Identity70% Identity90% Identity95% Identity100% Identity
UniProt GroupP04587
Sequence Annotations
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  • Reference Sequence
Small Molecules
Ligands 1 Unique
IDChains Name / Formula / InChI Key2D Diagram3D Interactions
478
Query on 478
Download Ideal Coordinates CCD File 
C [auth B]{3-[(4-AMINO-BENZENESULFONYL)-ISOBUTYL-AMINO]-1-BENZYL-2-HYDROXY-PROPYL}-CARBAMIC ACID TETRAHYDRO-FURAN-3-YL ESTER
C25 H35 N3 O6 S
YMARZQAQMVYCKC-OEMFJLHTSA-N
Binding Affinity Annotations 
IDSourceBinding Affinity
478 PDBBind:  1HPV Ki: 0.6 (nM) from 1 assay(s)
BindingDB:  1HPV Ki: min: 7.00e-3, max: 57 (nM) from 9 assay(s)
Kd: min: 0.4, max: 0.59 (nM) from 2 assay(s)
Binding MOAD:  1HPV Ki: 0.6 (nM) from 1 assay(s)
Experimental Data & Validation

Experimental Data

  • Method: X-RAY DIFFRACTION
  • Resolution: 1.90 Å
  • R-Value Work: 0.192 
  • R-Value Observed: 0.192 
  • Space Group: P 61
Unit Cell:
Length ( Å )Angle ( ˚ )
a = 63.4α = 90
b = 63.4β = 90
c = 83.8γ = 120
Software Package:
Software NamePurpose
X-PLORmodel building
X-PLORrefinement
X-PLORphasing

Structure Validation

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View more in-depth experimental data
Entry History 

Deposition Data

  • Released Date: 1995-03-31 
    • Deposition Author(s): Kim, E.E.

Revision History  (Full details and data files)

  • Version 1.0: 1995-03-31
    Type: Initial release
  • Version 1.1: 2008-03-03
    Changes: Version format compliance
  • Version 1.2: 2011-07-13
    Changes: Non-polymer description, Version format compliance
  • Version 1.3: 2024-02-07
    Changes: Data collection, Database references, Derived calculations, Other