MolNFT v1 · #78932 · protein

Darunavir in complex with a human immunodeficiency virus type 1 protease variant

3SO9 · HIV-1 protease: “Darunavir in complex with a human immunodeficiency virus type 1 protease variant”. X-ray diffraction, 1 ligand (017), 1 pocket (best druggability 0.72). MolNFT v1 #78932 on GenesisL1: 3D structure, binding sites and…

PDB: 3SO9
Type: protein
Length: 198 residues
Chains: 2
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: HIV-1 protease
EC: 3.4.23.16
UniProt: Q000H7
Ligands: 017
Pockets: 1 · best druggability 0.72

Structure

x-ray diffraction · 1 distinct chain · 4% helix, 56% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A, B	HIV-1 protease (EC 3.4.23.16)	protein	99	4% helix, 56% strand	Q000H7

Ligands and binding sites

017 · (3r,3as,6ar)-hexahydrofuro[2,3-b]furan-3-yl(1s,2r)-3-[[(4-aminophenyl)sulfonyl](isobutyl)amino]-1-benzyl-2-hydroxypropylcarbamate · 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	395	0.72	0.83	36	017

Interfaces

1 interface between chains.

A–B · 1860 Å² buried · 30 hydrogen bonds · protein-protein

Compared structures

3SO9 · Darunavir in Complex with a Human Immunodeficiency Virus Type 1 Protease Variant · 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 Q000H7
Elsewhere: RCSB PDB 3SO9 · PDBe 3SO9 · UniProt Q000H7

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