Download MendeleyProtease Inhibitors that protrude out from substrate envelope are more susceptible to developing drug resistance
Altman, M.D., Nalam, M.N.L., Ali, A., Cao, H., Rana, T.M., Schiffer, C.A., Tidor, B.To be published.
3SA9
Crystal structure of Wild-type HIV-1 protease in complex With AF68
- PDB DOI: https://doi.org/10.2210/pdb3SA9/pdb
- Classification: HYDROLASE/HYDROLASE INHIBITOR
- Organism(s): Human immunodeficiency virus 1
- Expression System: Escherichia coli
- Mutation(s): Yes
- Deposited: 2011-06-02 Released: 2012-06-06
Experimental Data Snapshot
- Method: X-RAY DIFFRACTION
- Resolution: 1.70 Å
- R-Value Free: 0.214
- R-Value Work: 0.173
- R-Value Observed: 0.175
This is version 1.3 of the entry. See complete history.
Literature
To be published.
Macromolecules
Find similar proteins by:
(by identity cutoff) | 3D Structure
Entity ID: 1 | |||||
|---|---|---|---|---|---|
| Molecule | Chains | Sequence Length | Organism | Details | Image |
| Protease | 99 | Human immunodeficiency virus 1 | Mutation(s): 1 Gene Names: gag-pol, pol |  | |
UniProt | |||||
Find proteins for O38732 (Human immunodeficiency virus 1) Explore O38732 Go to UniProtKB: O38732 | |||||
Entity Groups | |||||
| Sequence Clusters | 30% Identity50% Identity70% Identity90% Identity95% Identity100% Identity | ||||
| UniProt Group | O38732 | ||||
Sequence AnnotationsExpand | |||||
| |||||
Small Molecules
| Ligands 3 Unique | |||||
|---|---|---|---|---|---|
| ID | Chains | Name / Formula / InChI Key | 2D Diagram | 3D Interactions | |
| A68 Query on A68 | C [auth A] | N~2~-acetyl-N-[(2S,3R)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}-1-phenylbutan-2-yl]-L-isoleucinamide C29 H43 N3 O6 S SMFNBADPJMISMS-PSRPIYIESA-N |  | ||
| PO4 Query on PO4 | D [auth A] | PHOSPHATE ION O4 P NBIIXXVUZAFLBC-UHFFFAOYSA-K |  | ||
| ACT Query on ACT | E [auth A] | ACETATE ION C2 H3 O2 QTBSBXVTEAMEQO-UHFFFAOYSA-M |  | ||
Biologically Interesting Molecules (External Reference) 1 Unique
Entity ID: 2 | |||||
|---|---|---|---|---|---|
| ID | Chains | Name | Type/Class | 2D Diagram | 3D Interactions |
| PRD_000952 (A68) Query on PRD_000952 | C [auth A] | N~2~-ACETYL-N-[(2S,3R)-3-HYDROXY-4-{[(4-METHOXYPHENYL)SULFONYL](2-METHYLPROPYL)AMINO}-1-PHENYLBUTAN-2-YL]-L-ISOLEUCINAMIDE | Peptide-like / Inhibitor | | |
Experimental Data & Validation
Experimental Data
- Method: X-RAY DIFFRACTION
- Resolution: 1.70 Å
- R-Value Free: 0.214
- R-Value Work: 0.173
- R-Value Observed: 0.175
- Space Group: P 21 21 21
Unit Cell:
| Length ( Å ) | Angle ( ˚ ) |
|---|---|
| a = 50.739 | α = 90 |
| b = 57.52 | β = 90 |
| c = 61.483 | γ = 90 |
| Software Name | Purpose |
|---|---|
| DENZO | data reduction |
| SCALEPACK | data scaling |
| REFMAC | refinement |
| PDB_EXTRACT | data extraction |
| BioCARS-developed | data collection |
| HKL-2000 | data reduction |
| AMoRE | phasing |
Entry History
Deposition Data
- Released Date: 2012-06-06 Deposition Author(s): Schiffer, C.A., Nalam, M.N.L.
Revision History (Full details and data files)
- Version 1.0: 2012-06-06
Type: Initial release - Version 1.1: 2012-12-12
Changes: Other - Version 1.2: 2017-11-08
Changes: Refinement description - Version 1.3: 2023-09-13
Changes: Data collection, Database references, Derived calculations, Refinement description
