MolNFT v1 · #46445 · protein

Crystal structure of HIV-1 protease (Q7K) in complex with tipranavir

2O4P: “Crystal structure of HIV-1 protease (Q7K) in complex with tipranavir”. X-ray diffraction, 1 ligand (TPV), 1 pocket (best druggability 0.70). MolNFT v1 #46445 on GenesisL1: 3D structure, binding sites and pockets in GL1X.

PDB: 2O4P
Type: protein
Length: 198 residues
Chains: 2
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Protease
UniProt: P03367
Ligands: TPV
Pockets: 1 · best druggability 0.70

Structure

x-ray diffraction · 1 distinct chain · 4% helix, 54% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A, B	Protease	protein	99	4% helix, 54% strand	P03367

Ligands and binding sites

TPV · N-(3-{(1R)-1-[(6R)-4-hydroxy-2-oxo-6-phenethyl-6-propyl-5,6-dihydro-2H-pyran-3-yl]propyl}phenyl)-5-(trifluoromethyl)-2-pyridinesulfonamide · ligand · chains A, B
GOL · Glycerol · additive · 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	332	0.70	0.83	34	TPV, GOL

Interfaces

1 interface between chains.

A–B · 1879 Å² buried · 40 hydrogen bonds · protein-protein

Compared structures

2O4P · Crystal Structure of HIV-1 Protease (Q7K) in Complex with Tipranavir · 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 2O4P · PDBe 2O4P · UniProt P03367

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