MolNFT v1 · #28933 · protein

HIV protease with oximinoarylsulfonamide bound

1YT9 · Pol polyprotein: “HIV protease with oximinoarylsulfonamide bound”. X-ray diffraction, 1 ligand (OIS), 1 pocket (best druggability 0.71). MolNFT v1 #28933 on GenesisL1: 3D structure, binding sites and pockets in GL1X.

PDB: 1YT9
Type: protein
Length: 198 residues
Chains: 2
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Pol polyprotein
UniProt: P03368
Ligands: OIS
Pockets: 1 · best druggability 0.71

Structure

x-ray diffraction · 1 distinct chain · 7% helix, 46% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A, B	Pol polyprotein	protein	99	7% helix, 46% strand	P03368

Ligands and binding sites

OIS · (S)-N-((2S,3R)-3-hydroxy-4-(4-((E)-(hydroxyimino)methyl)-N-isobutylphenylsulfonamido)-1-phenylbutan-2-yl)-3-methyl-2-(3 -((2-methylthiazol-4-yl)methyl)-2-oxoimidazolidin-1-yl)butanamide · 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	452	0.71	0.81	40	OIS

Interfaces

1 interface between chains.

A–B · 1861 Å² buried · 41 hydrogen bonds · protein-protein

Compared structures

1YT9 · HIV Protease with oximinoarylsulfonamide bound · 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 P03368
Elsewhere: RCSB PDB 1YT9 · PDBe 1YT9 · UniProt P03368

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