MolNFT v1 · #36513 · protein

HIV-1 protease mutant D30N complexed with inhibitor TMC114

2F80 · Pol polyprotein: “HIV-1 protease mutant D30N complexed with inhibitor TMC114”. X-ray diffraction, 3 ligands (017, CL, SO4), 1 pocket (best druggability 0.73). MolNFT v1 #36513 on GenesisL1: 3D structure, binding sites and pockets in…

PDB: 2F80
Type: protein
Length: 198 residues
Chains: 2
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Pol polyprotein
EC: 3.4.23.16
UniProt: P04587
Ligands: 017, CL, SO4
Pockets: 1 · best druggability 0.73

Structure

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

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A, B	Pol polyprotein (EC 3.4.23.16)	protein	99	7% helix, 56% strand	P04587

Ligands and binding sites

017 · (3r,3as,6ar)-hexahydrofuro[2,3-b]furan-3-yl(1s,2r)-3-[[(4-aminophenyl)sulfonyl](isobutyl)amino]-1-benzyl-2-hydroxypropylcarbamate · ligand · chains A, B
CL · Chloride ion · ion · 2 copies · chains A, B
SO4 · Sulfate 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	366	0.73	0.85	37	017

Interfaces

1 interface between chains.

A–B · 1874 Å² buried · 35 hydrogen bonds · protein-protein

Compared structures

2F80 · HIV-1 Protease mutant D30N complexed with inhibitor TMC114 · 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 P04587
Elsewhere: RCSB PDB 2F80 · PDBe 2F80 · UniProt P04587

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