MolNFT v1 · #160055 · protein

HIV-1 protease multiple mutant PRS5B with darunavir

6P9A: “HIV-1 protease multiple mutant PRS5B with darunavir”. X-ray diffraction, 2 ligands (017, PO4), 1 pocket (best druggability 0.74). MolNFT v1 #160055 on GenesisL1: 3D structure, binding sites and pockets in GL1X.

PDB: 6P9A
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: P03367
Ligands: 017, PO4
Pockets: 1 · best druggability 0.74

Structure

x-ray diffraction · 1 distinct chain · 6% helix, 55% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
B, A	HIV-1 protease (EC 3.4.23.16)	protein	99	6% helix, 55% strand	P03367

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 B, A
PO4 · Phosphate ion · ion · 4 copies · chains B, A

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	393	0.74	0.84	40	PO4, 017

Interfaces

1 interface between chains.

B–A · 1838 Å² buried · 35 hydrogen bonds · protein-protein

Compared structures

6P9A · HIV-1 Protease multiple mutant PRS5B with Darunavir · the same entry in another collection · chain B against B, 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 6P9A · PDBe 6P9A · UniProt P03367

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