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A check on rational drug design. crystal structure of a complex of HIV-1 protease with a novel gamma-turn mimetic

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PDB: 1HBV
Type: protein
Length: 198 residues
Chains: 2
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: HIV-1 protease
UniProt: P03366
Ligands: GAN
Pockets: 1 · best druggability 0.72

Structure

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

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A, B	HIV-1 protease	protein	99	4% helix, 57% strand	P03366

Ligands and binding sites

GAN · 2-[3-benzyl-5-(1-alanyl-aminoethyl)-2,3,6,7-tetrahydro-1H-azepin-1-yl]-1-oxopropyl-valinyl-valine-methylester · ligand · 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	366	0.72	0.83	36	GAN

Interfaces

1 interface between chains.

A–B · 1843 Å² buried · 33 hydrogen bonds · protein-protein

Compared structures

1HBV · A check on rational drug design. crystal structure of a complex of HIV-1 protease with a… · 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 P03366
Elsewhere: RCSB PDB 1HBV · PDBe 1HBV · UniProt P03366

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