Download MendeleyCrystal structure of the complex of resistant strain of hiv-1 protease(v82a mutant) with ritonavir
Rezacova, P., Brynda, J., Sedlacek, J., Konvalinka, J., Fabry, M., Horejsi, M.To be published.
1RL8
Crystal structure of the complex of resistant strain of hiv-1 protease(v82a mutant) with ritonavir
- PDB DOI: https://doi.org/10.2210/pdb1RL8/pdb
- Classification: HYDROLASE/HYDROLASE INHIBITOR
- Organism(s): Human immunodeficiency virus 1
- Expression System: Escherichia coli BL21(DE3)
- Mutation(s): Yes
- Deposited: 2003-11-25 Released: 2005-04-19
Experimental Data Snapshot
- Method: X-RAY DIFFRACTION
- Resolution: 2.00 Å
- R-Value Free: 0.269
- R-Value Work: 0.226
- R-Value Observed: 0.226
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): 2 Gene Names: gag-pol 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 Clusters | 30% Identity50% Identity70% Identity90% Identity95% Identity100% Identity | ||||
| UniProt Group | P03367 | ||||
Sequence AnnotationsExpand | |||||
| |||||
Small Molecules
| Ligands 1 Unique | |||||
|---|---|---|---|---|---|
| ID | Chains | Name / Formula / InChI Key | 2D Diagram | 3D Interactions | |
| RIT Query on RIT | C [auth A] | RITONAVIR C37 H48 N6 O5 S2 NCDNCNXCDXHOMX-XGKFQTDJSA-N |  | ||
| Binding Affinity Annotations | |||
|---|---|---|---|
| ID | Source | Binding Affinity | |
| RIT | BindingDB: 1RL8 | Ki: min: 0.01, max: 109 (nM) from 36 assay(s) | |
| Kd: min: 0.6, max: 0.61 (nM) from 2 assay(s) | |||
| IC50: min: 67, max: 9850 (nM) from 2 assay(s) | |||
| EC50: 150 (nM) from 1 assay(s) | |||
| -TΔS: min: -1.02e+2, max: -3.01e+1 (kJ/mol) from 42 assay(s) | |||
| ΔH: min: -2.76e+1, max: 73.15 (kJ/mol) from 44 assay(s) | |||
| ΔG: min: -6.02e+1, max: -2.88e+1 (kJ/mol) from 42 assay(s) | |||
Biologically Interesting Molecules (External Reference) 1 Unique
Entity ID: 2 | |||||
|---|---|---|---|---|---|
| ID | Chains | Name | Type/Class | 2D Diagram | 3D Interactions |
| PRD_001001 (RIT) Query on PRD_001001 | C [auth A] | RITONAVIR | Peptide-like / Inhibitor | | |
Experimental Data & Validation
Experimental Data
- Method: X-RAY DIFFRACTION
- Resolution: 2.00 Å
- R-Value Free: 0.269
- R-Value Work: 0.226
- R-Value Observed: 0.226
- Space Group: P 61
Unit Cell:
| Length ( Å ) | Angle ( ˚ ) |
|---|---|
| a = 61.414 | α = 90 |
| b = 61.414 | β = 90 |
| c = 80.816 | γ = 120 |
| Software Name | Purpose |
|---|---|
| CNS | refinement |
| SHELX | refinement |
| CNS | phasing |
Entry History
Deposition Data
- Released Date: 2005-04-19 Deposition Author(s): Rezacova, P., Brynda, J., Sedlacek, J., Konvalinka, J., Fabry, M., Horejsi, M.
Revision History (Full details and data files)
- Version 1.0: 2005-04-19
Type: Initial release - Version 1.1: 2008-04-29
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: 2013-02-27
Changes: Other - Version 1.4: 2021-10-27
Changes: Data collection, Database references, Derived calculations - Version 1.5: 2023-08-23
Changes: Data collection, Refinement description
