MolNFT v1 · #17078 · protein

Viracept (R) (nelfinavir mesylate, AG1343): a potent orally bioavailable inhibitor of HIV-1 protease

1OHR · Aspartylprotease: “Viracept (R) (nelfinavir mesylate, AG1343): a potent orally bioavailable inhibitor of HIV-1 protease”. X-ray diffraction, 1 ligand (1UN), 1 pocket (best druggability 0.71). MolNFT v1 #17078 on GenesisL1: 3D…

PDB: 1OHR
Type: protein
Length: 198 residues
Chains: 2
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Aspartylprotease
UniProt: Q9Q288
Ligands: 1UN
Pockets: 1 · best druggability 0.71

Structure

x-ray diffraction · 1 distinct chain · 4% helix, 54% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A, B	Aspartylprotease	protein	99	4% helix, 54% strand	Q9Q288

Ligands and binding sites

1UN · 2-[2-hydroxy-3-(3-hydroxy-2-methyl-benzoylamino)-4-phenyl sulfanyl-butyl]-decahydro-isoquinoline-3-carboxylic acid tert-butylamide · ligand · 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.

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	395	0.71	0.82	35	1UN

Interfaces

1 interface between chains.

A–B · 1793 Å² buried · 37 hydrogen bonds · protein-protein

Compared structures

1OHR · Viracept (R) (nelfinavir mesylate, AG1343): a potent orally bioavailable inhibitor of… · 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 Q9Q288
Elsewhere: RCSB PDB 1OHR · PDBe 1OHR · UniProt Q9Q288

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