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.
3SA3
Crystal structure of wild-type HIV-1 protease in complex with AG23
- PDB DOI: https://doi.org/10.2210/pdb3SA3/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: 1.65 Å
- R-Value Free: 0.203
- R-Value Work: 0.172
- R-Value Observed: 0.174
Starting Model: experimental
View more details
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 | |
| 23X Query on 23X | F [auth B] | N~2~-acetyl-N-[(2S,3R)-4-{(1,3-benzothiazol-6-ylsulfonyl)[(2S)-2-methylbutyl]amino}-3-hydroxy-1-phenylbutan-2-yl]-L-isoleucinamide C30 H42 N4 O5 S2 OVZSMGMZKQWSSF-IFFHWBOBSA-N |  | ||
| PO4 Query on PO4 | E [auth A] | PHOSPHATE ION O4 P NBIIXXVUZAFLBC-UHFFFAOYSA-K |  | ||
| ACT Query on ACT | C [auth A], D [auth A], G [auth B] | ACETATE ION C2 H3 O2 QTBSBXVTEAMEQO-UHFFFAOYSA-M |  | ||
Biologically Interesting Molecules (External Reference) 1 Unique
Entity ID: 4 | |||||
|---|---|---|---|---|---|
| ID | Chains | Name | Type/Class | 2D Diagram | 3D Interactions |
| PRD_000946 (23X) Query on PRD_000946 | F [auth B] | N~2~-ACETYL-N-[(2S,3R)-4-{(1,3-BENZOTHIAZOL-6-YLSULFONYL)[(2S)-2-METHYLBUTYL]AMINO}-3-HYDROXY-1-PHENYLBUTAN-2-YL]-L-ISOLEUCINAMIDE | Peptide-like / Inhibitor | | |
Experimental Data & Validation
Experimental Data
- Method: X-RAY DIFFRACTION
- Resolution: 1.65 Å
- R-Value Free: 0.203
- R-Value Work: 0.172
- R-Value Observed: 0.174
- Space Group: P 21 21 21
Unit Cell:
| Length ( Å ) | Angle ( ˚ ) |
|---|---|
| a = 50.386 | α = 90 |
| b = 57.33 | β = 90 |
| c = 61.097 | γ = 90 |
| Software Name | Purpose |
|---|---|
| DENZO | data reduction |
| SCALEPACK | data scaling |
| REFMAC | refinement |
| PDB_EXTRACT | data extraction |
| HKL-2000 | 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
