MolNFT v1 · #75654 · protein

HIV-1 protease mutant L76V complexed with saquinavir

3PWR: “HIV-1 protease mutant L76V complexed with saquinavir”. X-ray diffraction, 2 ligands (ROC, CL), 1 pocket (best druggability 0.70). MolNFT v1 #75654 on GenesisL1: 3D structure, binding sites and pockets in GL1X.

PDB: 3PWR
Type: protein
Length: 198 residues
Chains: 2
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Protease
EC: 3.4.23.16
UniProt: P03367
Ligands: ROC, CL
Pockets: 1 · best druggability 0.70

Structure

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

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A, B	Protease (EC 3.4.23.16)	protein	99	7% helix, 55% strand	P03367

Ligands and binding sites

ROC · (2S)-N-[(2S,3R)-4-[(2S,3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1 -phenyl-butan-2-yl]-2-(quinolin-2-ylcarbonylamino)butanediamide · ligand · chains A, B
CL · Chloride ion · ion · chains A
GOL · Glycerol · additive · 8 copies · 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	420	0.70	0.81	36	ROC

Interfaces

1 interface between chains.

A–B · 1850 Å² buried · 35 hydrogen bonds · protein-protein

Compared structures

3PWR · HIV-1 Protease Mutant L76V complexed with Saquinavir · 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 3PWR · PDBe 3PWR · UniProt P03367

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