Download MendeleyMutational Study of Pseudopeptide Inhibitor Binding to HIV-1 Protease; Analysis of Four X-ray Structures
Duskova, J., Skalova, T., Dohnalek, J., Petrokova, H., Hasek, J.To be published.
1ZBG
Crystal structure of a complex of mutant hiv-1 protease (A71V, V82T, I84V) with a hydroxyethylamine peptidomimetic inhibitor BOC-PHE-PSI[R-CH(OH)CH2NH]-PHE-GLU-PHE-NH2
- PDB DOI: https://doi.org/10.2210/pdb1ZBG/pdb
- Classification: HYDROLASE/HYDROLASE INHIBITOR
- Organism(s): Human immunodeficiency virus 1
- Expression System: Escherichia coli BL21(DE3)
- Mutation(s): Yes
- Deposited: 2005-04-08 Released: 2006-04-18
Experimental Data Snapshot
- Method: X-RAY DIFFRACTION
- Resolution: 2.00 Å
- R-Value Free: 0.237
- R-Value Work: 0.187
- R-Value Observed: 0.185
This is version 1.5 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 RETROPEPSIN | 99 | Human immunodeficiency virus 1 | Mutation(s): 3 EC: 3.4.23.16 |  | |
UniProt | |||||
Find proteins for Q7ZCL6 (Human immunodeficiency virus 1) Explore Q7ZCL6 Go to UniProtKB: Q7ZCL6 | |||||
Find proteins for P03367 (Human immunodeficiency virus type 1 group M subtype B (isolate BRU/LAI)) Go to UniProtKB: P03367 | |||||
Entity Groups | |||||
| Sequence Clusters | 30% Identity50% Identity70% Identity90% Identity95% Identity100% Identity | ||||
| UniProt Group | Q7ZCL6 | ||||
Sequence AnnotationsExpand | |||||
| |||||
Small Molecules
| Ligands 3 Unique | |||||
|---|---|---|---|---|---|
| ID | Chains | Name / Formula / InChI Key | 2D Diagram | 3D Interactions | |
| 0ZS Query on 0ZS | E [auth B] | N-{(2R,3S)-3-[(tert-butoxycarbonyl)amino]-2-hydroxy-4-phenylbutyl}-L-phenylalanyl-L-alpha-glutamyl-L-phenylalaninamide C38 H49 N5 O8 MPMUDVMRFYJRLP-QEUNAIBPSA-N |  | ||
| CL Query on CL | C [auth A], D [auth A], F [auth B] | CHLORIDE ION Cl VEXZGXHMUGYJMC-UHFFFAOYSA-M |  | ||
| NA Query on NA | G [auth B] | SODIUM ION Na FKNQFGJONOIPTF-UHFFFAOYSA-N |  | ||
| Modified Residues 1 Unique | |||||
|---|---|---|---|---|---|
| ID | Chains | Type | Formula | 2D Diagram | Parent |
| CME Query on CME | A, B | L-PEPTIDE LINKING | C5 H11 N O3 S2 |  | CYS |
Biologically Interesting Molecules (External Reference) 1 Unique
Entity ID: 3 | |||||
|---|---|---|---|---|---|
| ID | Chains | Name | Type/Class | 2D Diagram | 3D Interactions |
| PRD_000385 (0ZS) Query on PRD_000385 | E [auth B] | BOC-PHE-PSI[R-CH(OH)CH2NH]-PHE-GLU-PHE-NH2 | Peptide-like / Inhibitor | | |
Experimental Data & Validation
Experimental Data
- Method: X-RAY DIFFRACTION
- Resolution: 2.00 Å
- R-Value Free: 0.237
- R-Value Work: 0.187
- R-Value Observed: 0.185
- Space Group: I 2 2 2
Unit Cell:
| Length ( Å ) | Angle ( ˚ ) |
|---|---|
| a = 56.409 | α = 90 |
| b = 87.419 | β = 90 |
| c = 94.9 | γ = 90 |
| Software Name | Purpose |
|---|---|
| DENZO | data reduction |
| SCALEPACK | data scaling |
| MOLREP | phasing |
| REFMAC | refinement |
Entry History
Deposition Data
- Released Date: 2006-04-18 Deposition Author(s): Duskova, J., Skalova, T., Dohnalek, J., Petrokova, H., Hasek, J.
Revision History (Full details and data files)
- Version 1.0: 2006-04-18
Type: Initial release - Version 1.1: 2007-10-16
Changes: Version format compliance - Version 1.2: 2011-07-13
Changes: Atomic model, Database references, Derived calculations, Non-polymer description, Structure summary, Version format compliance - Version 1.3: 2012-12-12
Changes: Other - Version 1.4: 2021-10-20
Changes: Database references, Derived calculations - Version 1.5: 2023-08-23
Changes: Data collection, Refinement description
