MolNFT v1 · #166636 · protein

X-ray crystal structure of wild type HIV-1 protease in complex with grl-08513

6UWB: “X-ray crystal structure of wild type HIV-1 protease in complex with grl-08513”. X-ray diffraction, 1 ligand (QJY), 1 pocket (best druggability 0.70). MolNFT v1 #166636 on GenesisL1: 3D structure, binding sites and pockets in GL1X.

PDB: 6UWB
Type: protein
Length: 198 residues
Chains: 2
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Protease
UniProt: C8B467
Ligands: QJY
Pockets: 1 · best druggability 0.70

Structure

x-ray diffraction · 1 distinct chain · 4% helix, 54% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A, B	Protease	protein	99	4% helix, 54% strand	C8B467

Ligands and binding sites

QJY · (3as,4s,7ar)-hexahydro-4H-furo[2,3-b]pyran-4-yl {(2S, 3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(2-methylpropyl)({2-[(propan-2-yl)amino]-1,3-benzothiazol-6-yl}sulfonyl)amino]butan-2-yl}carbamate · 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	390	0.70	0.82	36	QJY

Interfaces

1 interface between chains.

A–B · 1856 Å² buried · 39 hydrogen bonds · protein-protein

Compared structures

6UWB · X-ray crystal structure of wild type HIV-1 protease in complex with GRL-08513 · 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 C8B467
Elsewhere: RCSB PDB 6UWB · PDBe 6UWB · UniProt C8B467

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