MolNFT v1 · #160408 · protein

HIV-1 protease NL4-3 wt in complex with LR3-43

6PJI: “HIV-1 protease NL4-3 wt in complex with LR3-43”. X-ray diffraction, 2 ligands (OO4, SO4), 1 pocket (best druggability 0.71). MolNFT v1 #160408 on GenesisL1: 3D structure, binding sites and pockets in GL1X.

PDB: 6PJI
Type: protein
Length: 198 residues
Chains: 2
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Protease NL4-3
UniProt: Q8ULI9
Ligands: OO4, SO4
Pockets: 1 · best druggability 0.71

Structure

x-ray diffraction · 1 distinct chain · 4% helix, 57% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
B, A	Protease NL4-3	protein	99	4% helix, 57% strand	Q8ULI9

Ligands and binding sites

OO4 · Methyl [(1S)-1-cyclopropyl-2-({(2S,3S,5S)-5-[({[(3R, 3as,6ar)-hexahydrofuro[2,3-b]furan-3-yl]oxy}carbonyl) amino]-3-hydroxy-1,6-diphenylhexan-2-yl}amino)-2-oxoethyl]carbamate · ligand · chains B, A
SO4 · Sulfate ion · ion · 2 copies · chains 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	346	0.71	0.83	34	OO4

Interfaces

1 interface between chains.

B–A · 1849 Å² buried · 39 hydrogen bonds · protein-protein

Compared structures

6PJI · HIV-1 Protease NL4-3 WT in Complex with LR3-43 · 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 6PJI · PDBe 6PJI · UniProt Q8ULI9

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