MolNFT v1 · #101197 · protein

Crystal structure of multidrug-resistant clinical isolate A02 HIV-1 protease in complex with tipranavir

4NJU: “Crystal structure of multidrug-resistant clinical isolate A02 HIV-1 protease in complex with tipranavir”. X-ray diffraction, 1 ligand (TPV), 2 pockets (best druggability 0.72). MolNFT v1 #101197 on GenesisL1: 3D structure, binding…

PDB: 4NJU
Type: protein
Length: 396 residues
Chains: 4
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Protease
UniProt: Q9J006
Ligands: TPV
Pockets: 2 · best druggability 0.72

Structure

x-ray diffraction · 1 distinct chain · 7% helix, 57% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A, B, C, D	Protease	protein	99	7% helix, 57% strand	Q9J006

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 · 2 copies · chains A, B, C, D

Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.

Pockets

2 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	316	0.72	0.84	38	TPV
2	320	0.71	0.84	33	TPV

Interfaces

5 interfaces between chains.

A–B · 1901 Å² buried · 35 hydrogen bonds · protein-protein
C–D · 1888 Å² buried · 36 hydrogen bonds · protein-protein
A–D · 20 Å² buried · 0 hydrogen bonds · protein-protein
B–C · 18 Å² buried · 0 hydrogen bonds · protein-protein
A–C · 12 Å² buried · 0 hydrogen bonds · protein-protein

Compared structures

4NJU · Crystal structure of multidrug-resistant clinical isolate A02 HIV-1 protease in complex… · 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 Q9J006
Elsewhere: RCSB PDB 4NJU · PDBe 4NJU · UniProt Q9J006

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