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P1' extended HIV-1 protease inhibitors encompassing a tertiary alcohol in the transition-state mimicking scaffold

Analyse P1' extended HIV-1 protease inhibitors encompassing a tertiary alcohol in the… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.

PDB: 2CEJ
Type: protein
Length: 198 residues
Chains: 2
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Pol protein
EC: 3.4.23.16
UniProt: Q8Q3H0
Ligands: 1AH
Pockets: 1 · best druggability 0.74

Structure

x-ray diffraction · 1 distinct chain · 4% helix, 55% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A, B	Pol protein (EC 3.4.23.16)	protein	99	4% helix, 55% strand	Q8Q3H0

Ligands and binding sites

1AH · 3-amino-3-benzyl-[4.3.0]bicyclo-1,6-diazanonan-2-one · 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	342	0.74	0.85	37	1AH

Interfaces

1 interface between chains.

A–B · 1837 Å² buried · 38 hydrogen bonds · protein-protein

Compared structures

2CEJ · P1' Extended HIV-1 Protease Inhibitors Encompassing a Tertiary Alcohol in the… · 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 Q8Q3H0
Elsewhere: RCSB PDB 2CEJ · PDBe 2CEJ · UniProt Q8Q3H0

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