MolNFT v1 · #159454 · protein

HIV-1 protease NL4-3 K45I, M46I, V82F, I84V mutant in complex with darunavir

6OPU: “HIV-1 protease NL4-3 K45I, M46I, V82F, I84V mutant in complex with darunavir”. X-ray diffraction, 1 ligand (017), 1 pocket (best druggability 0.72). MolNFT v1 #159454 on GenesisL1: 3D structure, binding sites and pockets in GL1X.

PDB: 6OPU
Type: protein
Length: 198 residues
Chains: 2
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Protease NL4-3
UniProt: Q7ZCI0
Ligands: 017
Pockets: 1 · best druggability 0.72

Structure

x-ray diffraction · 1 distinct chain · 7% helix, 53% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
B, A	Protease NL4-3	protein	99	7% helix, 53% strand	Q7ZCI0

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 B, A

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	416	0.72	0.82	35	017

Interfaces

1 interface between chains.

B–A · 1879 Å² buried · 37 hydrogen bonds · protein-protein

Compared structures

6OPU · HIV-1 Protease NL4-3 K45I, M46I, V82F, I84V Mutant in complex with darunavir · the same entry in another collection · chain B against B, 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 Q7ZCI0
Elsewhere: RCSB PDB 6OPU · PDBe 6OPU · UniProt Q7ZCI0

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