MolNFT v1 · #38873 · protein

Structure of HIV protease 6X mutant in complex with ab-2.

2HC0: “Structure of HIV protease 6X mutant in complex with ab-2.”. X-ray diffraction, 2 ligands (AB2, BR), 1 pocket (best druggability 0.70). MolNFT v1 #38873 on GenesisL1: 3D structure, binding sites and pockets in GL1X.

PDB: 2HC0
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: P03367
Ligands: AB2, BR
Pockets: 1 · best druggability 0.70

Structure

x-ray diffraction · 1 distinct chain · 7% helix, 54% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A, B	Protease (EC 3.4.23.16)	protein	99	7% helix, 54% strand	P03367

Ligands and binding sites

AB2 · [1-((1S,2R)-1-benzyl-2-hydroxy-3-{isobutyl[(4-methoxyphenyl)sulfonyl]amino}propyl)-1H-1,2,3-triazol-4-yl]methyl (1R,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-ylcarbamate · ligand · chains A, B
BR · Bromide ion · ion · 12 copies · 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	352	0.70	0.83	34	BR, AB2

Interfaces

1 interface between chains.

A–B · 1862 Å² buried · 41 hydrogen bonds · protein-protein

Compared structures

2HC0 · Structure of HIV protease 6X mutant in complex with AB-2. · 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 P03367
Elsewhere: RCSB PDB 2HC0 · PDBe 2HC0 · UniProt P03367

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