MolNFT v1 · #180890 · protein

HIV-1 protease wt (NL4-3) in complex with gs-8374

7LE7: “HIV-1 protease wt (NL4-3) in complex with gs-8374”. X-ray diffraction, 2 ligands (KGQ, SO4), 1 pocket (best druggability 0.71). MolNFT v1 #180890 on GenesisL1: 3D structure, binding sites and pockets in GL1X.

PDB: 7LE7
Type: protein
Length: 198 residues
Chains: 2
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Protease
UniProt: Q8ULI9
Ligands: KGQ, SO4
Pockets: 1 · best druggability 0.71

Structure

x-ray diffraction · 1 distinct chain · 7% helix, 55% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
B, A	Protease	protein	99	7% helix, 55% strand	Q8ULI9

Ligands and binding sites

KGQ · Diethyl ({4-[(2S,3R)-2-({[(3r,3as,6ar)-hexahydrofuro[2, 3-b]furan-3-yloxy]carbonyl}amino)-3-hydroxy-4-{isobutyl[(4-methoxyphenyl) sulfonyl]amino}butyl]phenoxy}methyl)phosphonate · ligand · chains B, A
SO4 · Sulfate ion · ion · 4 copies · 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	385	0.71	0.82	35	KGQ

Interfaces

1 interface between chains.

B–A · 1847 Å² buried · 41 hydrogen bonds · protein-protein

Compared structures

7LE7 · HIV-1 Protease WT (NL4-3) in Complex with GS-8374 · 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 Q8ULI9
Elsewhere: RCSB PDB 7LE7 · PDBe 7LE7 · UniProt Q8ULI9

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