MolNFT v1 · #49951 · protein

I84V HIV-1 protease in complex with a amino decorated pyrrolidine- based inhibitor

2R3W: “I84V HIV-1 protease in complex with a amino decorated pyrrolidine- based inhibitor”. X-ray diffraction, 2 ligands (G3G, CL), 1 pocket (best druggability 0.76). MolNFT v1 #49951 on GenesisL1: 3D structure, binding sites and pockets…

PDB: 2R3W
Type: protein
Length: 198 residues
Chains: 2
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Protease
EC: 3.4.23.16
UniProt: Q5RZ08
Ligands: G3G, CL
Pockets: 1 · best druggability 0.76

Structure

x-ray diffraction · 1 distinct chain · 7% helix, 56% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A, B	Protease (EC 3.4.23.16)	protein	99	7% helix, 56% strand	Q5RZ08

Ligands and binding sites

G3G · N,N'-(3S,4S)-pyrrolidine-3,4-diylbis(4-amino-N-benzylbenzenesulfonamide) · ligand · chains A, B
CL · Chloride ion · ion · chains 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	390	0.76	0.86	36	G3G

Interfaces

1 interface between chains.

A–B · 1835 Å² buried · 39 hydrogen bonds · protein-protein

Compared structures

2R3W · I84V HIV-1 protease in complex with a amino decorated pyrrolidine-based 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 Q5RZ08
Elsewhere: RCSB PDB 2R3W · PDBe 2R3W · UniProt Q5RZ08

GL1X is a live explorer of the GenesisL1 blockchain. Turn on JavaScript for search, charts and interactive views.