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HIV protease complexed with compound 10b

Analyse HIV protease complexed with compound 10b in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.

PDB: 3M9F
Type: protein
Length: 198 residues
Chains: 2
Method: x-ray diffraction
Collection: MolNFT v2 / PDB Bank
Contract: 0xd58B01f6C18086e5202cdC5D7Ad3E41790360102
Owner: 0xF4e1AA6f26B7DA48EeAD9B24a97927303eeA07b8
Resolution: 1.8
Source: Human immunodeficiency virus 1
Molecule: HIV-1 protease
UniProt: Q9WFL7
Ligands: 595, CL
Pockets: 1 · best druggability 0.71

Structure

x-ray diffraction · resolution 1.8 · 1 distinct chain · 7% helix, 55% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A, B	HIV-1 protease	protein	99	7% helix, 55% strand	Q9WFL7

Ligands and binding sites

595 · N-[(1S,5S)-5-{[(4-aminophenyl)sulfonyl](3-methylbutyl)amino}-1-methyl-6-oxohexyl]-Nalpha-(methoxycarbonyl)-beta-phenyl-L-phenylalaninamide · ligand · 2 copies · chains A, B
CL · Chloride ion · ion · 3 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	358	0.71	0.83	35	595

Interfaces

1 interface between chains.

A–B · 1856 Å² buried · 39 hydrogen bonds · protein-protein

Compared structures

3M9F · HIV protease complexed with compound 10B · 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 Q9WFL7
Elsewhere: RCSB PDB 3M9F · PDBe 3M9F · UniProt Q9WFL7

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