Download MendeleyHydrogen bonds at the protein-inhibitor interface in the HIV-1 protease / inhibitors complexes probed by total chemical synthesis and X-ray crystallography
Torbeev, V.Y., Kent, S.B.H.To be published.
3IA9
Crystal structure of a chemically synthesized [D25N]HIV-1 protease molecule complexed with MVT-101 reduced isostere inhibitor
- PDB DOI: https://doi.org/10.2210/pdb3IA9/pdb
- Classification: HYDROLASE/HYDROLASE INHIBITOR
- Organism(s): Human immunodeficiency virus 1
- Mutation(s): No
- Deposited: 2009-07-13 Released: 2011-07-27
Experimental Data Snapshot
- Method: X-RAY DIFFRACTION
- Resolution: 1.30 Å
- R-Value Free: 0.208
- R-Value Work: 0.178
- R-Value Observed: 0.179
This is version 1.1 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 |
| [D25N]HIV-1 protease | 99 | N/A | Mutation(s): 0 EC: 3.4.23.16 |  | |
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 2 Unique | |||||
|---|---|---|---|---|---|
| ID | Chains | Name / Formula / InChI Key | 2D Diagram | 3D Interactions | |
| 2NC Query on 2NC | C [auth A] | N-{(2S)-2-[(N-acetyl-L-threonyl-L-isoleucyl)amino]hexyl}-L-norleucyl-L-glutaminyl-N~5~-[amino(iminio)methyl]-L-ornithinamide C35 H68 N11 O8 MQPXOVRKKPPKFZ-QYKDHROSSA-O |  | ||
| SO4 Query on SO4 | D [auth A], E [auth A] | SULFATE ION O4 S QAOWNCQODCNURD-UHFFFAOYSA-L |  | ||
| Modified Residues 3 Unique | |||||
|---|---|---|---|---|---|
| ID | Chains | Type | Formula | 2D Diagram | Parent |
| ABA Query on ABA | A, B | L-PEPTIDE LINKING | C4 H9 N O2 |  | ALA |
| NLE Query on NLE | A, B | L-PEPTIDE LINKING | C6 H13 N O2 |  | LEU |
| YCM Query on YCM | A, B | L-PEPTIDE LINKING | C5 H10 N2 O3 S |  | CYS |
Biologically Interesting Molecules (External Reference) 1 Unique
Entity ID: 2 | |||||
|---|---|---|---|---|---|
| ID | Chains | Name | Type/Class | 2D Diagram | 3D Interactions |
| PRD_000398 (2NC) Query on PRD_000398 | C [auth A] | N-{(2S)-2-[(N-acetyl-L-threonyl-L-isoleucyl)amino]hexyl}-L-norleucyl-L-glutaminyl-N~5~-[amino(iminio)methyl]-L-ornithinamide | Peptide-like / Inhibitor | | |
Experimental Data & Validation
Experimental Data
- Method: X-RAY DIFFRACTION
- Resolution: 1.30 Å
- R-Value Free: 0.208
- R-Value Work: 0.178
- R-Value Observed: 0.179
- Space Group: P 21 21 21
Unit Cell:
| Length ( Å ) | Angle ( ˚ ) |
|---|---|
| a = 51.09 | α = 90 |
| b = 57.697 | β = 90 |
| c = 61.832 | γ = 90 |
| Software Name | Purpose |
|---|---|
| HKL-2000 | data collection |
| MOLREP | phasing |
| REFMAC | refinement |
| HKL-2000 | data reduction |
| HKL-2000 | data scaling |
Entry History
Deposition Data
- Released Date: 2011-07-27 Deposition Author(s): Torbeev, V.Y., Kent, S.B.H.
Revision History (Full details and data files)
- Version 1.0: 2011-07-27
Type: Initial release - Version 1.1: 2012-12-12
Changes: Other
