MolNFT v1 · #31934 · protein

Structure of HIV1 protease and AKC4P_133A complex.

2BB9: “Structure of HIV1 protease and AKC4P_133A complex.”. X-ray diffraction, 1 ligand (AKC), 1 pocket (best druggability 0.72). MolNFT v1 #31934 on GenesisL1: 3D structure, binding sites and pockets in GL1X.

PDB: 2BB9
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: O92139
Ligands: AKC
Pockets: 1 · best druggability 0.72

Structure

x-ray diffraction · 1 distinct chain · 4% helix, 55% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A, B	Protease (EC 3.4.23.16)	protein	99	4% helix, 55% strand	O92139

Ligands and binding sites

AKC · 2-ethoxyethyl (1S,2S)-3-{(2S)-4-[(3as,8s,8ar)-2-oxo-3,3A,8,8A-tetrahydro-2H-indeno[1,2-d][1,3]oxazol-8-yl]-2-benzyl-3-oxo-2,3-dihydro-1H-pyrrol-2-yl}-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	361	0.72	0.84	35	AKC

Interfaces

1 interface between chains.

A–B · 1847 Å² buried · 42 hydrogen bonds · protein-protein

Compared structures

2BB9 · Structure of HIV1 protease and AKC4p_133a complex. · 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 O92139
Elsewhere: RCSB PDB 2BB9 · PDBe 2BB9 · UniProt O92139

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