MolNFT v1 · #12111 · protein

Lack of synergy for inhibitors targeting a multi-drug resistant HIV-1 protease

1K6V · Pol polyprotein: “Lack of synergy for inhibitors targeting a multi-drug resistant HIV-1 protease”. X-ray diffraction, 1 ligand (XN2), 1 pocket (best druggability 0.73). MolNFT v1 #12111 on GenesisL1: 3D structure, binding sites and…

PDB: 1K6V
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: P35963
Ligands: XN2
Pockets: 1 · best druggability 0.73

Structure

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

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A, B	Pol polyprotein (EC 3.4.23.16)	protein	99	4% helix, 55% strand	P35963

Ligands and binding sites

XN2 · N-[2-hydroxy-1-indanyl]-5-[(2-tertiarybutylaminocarbonyl)-4(benzo[1,3]dioxol-5-ylmethyl)-piperazino]-4-hydroxy-2-(1-phe nylethyl)-pentanamide · ligand · chains A, B
ACT · Acetate ion · additive · 4 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	378	0.73	0.84	36	XN2

Interfaces

1 interface between chains.

A–B · 1842 Å² buried · 37 hydrogen bonds · protein-protein

Compared structures

1K6V · Lack of synergy for inhibitors targeting a multi-drug resistant HIV-1 protease · 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 P35963
Elsewhere: RCSB PDB 1K6V · PDBe 1K6V · UniProt P35963

GL1X is a live explorer of the GenesisL1 blockchain. Turn on JavaScript for search, charts and interactive views.