MolNFT v1 · #25798 · protein

HIV-1 protease in complex with fluoro substituted diol-based C2- symmetric inhibitor

1W5X · Pol polyprotein: “HIV-1 protease in complex with fluoro substituted diol-based C2- symmetric inhibitor”. X-ray diffraction, 1 ligand (BE5), 1 pocket (best druggability 0.71). MolNFT v1 #25798 on GenesisL1: 3D structure, binding…

PDB: 1W5X
Type: protein
Length: 198 residues
Chains: 2
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Pol polyprotein
EC: 3.4.23.16
UniProt: P03366
Ligands: BE5
Pockets: 1 · best druggability 0.71

Structure

x-ray diffraction · 1 distinct chain · 7% helix, 54% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A, B	Pol polyprotein (EC 3.4.23.16)	protein	99	7% helix, 54% strand	P03366

Ligands and binding sites

BE5 · (2R,3R,4R,5R)-2,5-bis[(2,3-difluorobenzyl)oxy]-3,4-dihydroxy-N,N'-bis[(1s,2r)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]hexan ediamide · 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	314	0.71	0.84	38	BE5

Interfaces

1 interface between chains.

A–B · 1845 Å² buried · 41 hydrogen bonds · protein-protein

Compared structures

1W5X · HIV-1 protease in complex with fluoro substituted diol-based C2- symmetric inhibitor · 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 1W5X · PDBe 1W5X · UniProt P03366

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