MolNFT v1 · #50984 · protein

HIV-1 protease complex with U100313 ([3-[[3-[cyclopropyl [4-hydroxy- 2OXO-6-[1-(PHENYLMETHYL)PROPYL]-2H-pyran-3-yl] METHYL]PHENYL]AMINO]- 3-oxo-PROPYL]CARBAMIC acid tert-butyl ester)

2UPJ: “HIV-1 protease complex with U100313 ([3-[[3-[cyclopropyl [4-hydroxy…”. X-ray diffraction, 1 ligand (U02), 1 pocket (best druggability 0.70). MolNFT v1 #50984 on GenesisL1: 3D structure, binding sites and pockets in GL1X.

PDB: 2UPJ
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: U02
Pockets: 1 · best druggability 0.70

Structure

x-ray diffraction · 1 distinct chain · 7% helix, 57% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A, B	HIV-1 protease (EC 3.4.23.16)	protein	99	7% helix, 57% strand	P03367

Ligands and binding sites

U02 · [2-(3-{[6-(1-benzyl-propyl)-4-hydroxy-2-oxo-2H-pyran-3-yl]-cyclopropyl-methyl}-phenylcarbamoyl)-ethyl]-carbamic acid tert-butyl ester · 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	347	0.70	0.82	36	U02

Interfaces

1 interface between chains.

A–B · 1873 Å² buried · 38 hydrogen bonds · protein-protein

Compared structures

2UPJ · HIV-1 protease complex with U100313 ([3-[[3-[cyclopropyl… · 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 2UPJ · PDBe 2UPJ · UniProt P03367

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