MolNFT v1 · #117349 · protein

Joint X-RAY/NEUTRON structure of HIV-1 protease triple mutant (V32I, I47V,V82I) with darunavir at pH 6.0

5E5J: “Joint X-RAY/NEUTRON structure of HIV-1 protease triple mutant (V32I, I47V,V82I) with darunavir at pH 6.0”. X-ray diffraction; neutron diffraction, 1 ligand (017), 1 pocket (best druggability 0.71). MolNFT v1 #117349 on GenesisL1: 3D…

PDB: 5E5J
Type: protein
Length: 198 residues
Chains: 2
Method: x-ray diffraction; neutron diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Protease
UniProt: Q7SSI0
Ligands: 017
Pockets: 1 · best druggability 0.71

Structure

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

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A, B	Protease	protein	99	7% helix, 54% strand	Q7SSI0

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	376	0.71	0.83	36	017

Interfaces

1 interface between chains.

A–B · 1866 Å² buried · 39 hydrogen bonds · protein-protein

Compared structures

5E5J · 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 Q7SSI0
Elsewhere: RCSB PDB 5E5J · PDBe 5E5J · UniProt Q7SSI0

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