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Joint X-RAY/NEUTRON structure of HIV-1 protease triple mutant (V32I, I47V,V82I) with darunavir at pH 4.3

Analyse Joint X-RAY/NEUTRON structure of HIV-1 protease triple mutant (V32I, I47V,V82I)… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.

PDB: 5E5K
Type: protein
Length: 198 residues
Chains: 2
Method: x-ray diffraction; neutron diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: HIV-1 protease
EC: 3.4.23.16, 2.7.7.49, 2.7.7.7, 3.1.26.13, 3.1.13.2, 2.7.7.-, 3.1.-.-
UniProt: P03367
Ligands: 017
Pockets: 1 · best druggability 0.72

Structure

x-ray diffraction; neutron diffraction · 1 distinct chain · 7% helix, 54% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A, B	HIV-1 protease (EC 3.4.23.16, 2.7.7.49, 2.7.7.7, 3.1.26.13, 3.1.13.2, 2.7.7.-, 3.1.-.-)	protein	99	7% helix, 54% strand	P03367

Ligands and binding sites

017 · (3r,3as,6ar)-hexahydrofuro[2,3-b]furan-3-yl(1s,2r)-3-[[(4-aminophenyl)sulfonyl](isobutyl)amino]-1-benzyl-2-hydroxypropylcarbamate · 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	390	0.72	0.83	34	017

Interfaces

1 interface between chains.

A–B · 1885 Å² buried · 36 hydrogen bonds · protein-protein

Compared structures

5E5K · Joint X-ray/neutron structure of HIV-1 protease triple mutant (V32I,I47V,V82I) with… · 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 5E5K · PDBe 5E5K · UniProt P03367

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