MolNFT v1 · #49218 · protein
The influence of I47A mutation on reduced susceptibility to the protease inhibitor lopinavir
2QHC · Protease retropepsin: “The influence of I47A mutation on reduced susceptibility to the protease inhibitor lopinavir”. X-ray diffraction, 1 ligand (AB1), 1 pocket (best druggability 0.72). MolNFT v1 #49218 on GenesisL1: 3D structure…
- PDB
- 2QHC
- Type
- protein
- Length
- 198 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Protease retropepsin
- EC
- 3.4.23.16
- UniProt
- P03367
- Ligands
- AB1
- Pockets
- 1 · best druggability 0.72
Structure
x-ray diffraction · 1 distinct chain · 7% helix, 56% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | Protease retropepsin (EC 3.4.23.16) | protein | 99 | 7% helix, 56% strand | P03367 |
Ligands and binding sites
- AB1 · N-{1-benzyl-4-[2-(2,6-dimethyl-phenoxy)-acetylamino]-3-hydroxy-5-phenyl-pentyl}-3-methyl-2-(2-oxo-tetrahydro-pyrimidin-1-yl)-butyramide · ligand · chains A, B
- BME · Beta-mercaptoethanol · additive · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
1 pocket found on a 1 Å grid, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 411 | 0.72 | 0.83 | 43 | AB1 |
Interfaces
1 interface between chains.
- A–B · 1833 Ų buried · 41 hydrogen bonds · protein-protein
Compared structures
- 2QHC · The Influence of I47A Mutation on Reduced Susceptibility to the Protease Inhibitor… · the same entry in another collection · chain A against A, TM-score 1.00
Analyse
- Open in the research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides and crosslinks on the 3D structure
- Every structure of UniProt P03367
- Elsewhere: RCSB PDB 2QHC · PDBe 2QHC · UniProt P03367
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