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HIV integrase core domain in complex with inhibitor 2-(5-(3- fluorophenyl)-2-(2-(thiophen-2-YL)ETHYNYL)-1- benzofuran-3-yl) ethanoic acid

Analyse HIV integrase core domain in complex with inhibitor 2-(5-(3… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.

PDB: 6WC8
Type: protein
Length: 138 residues
Chains: 1
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Integrase
EC: 2.7.7.-
UniProt: F2WR52
Ligands: TQM, IOD, SO4
Pockets: 1 · best druggability 0.39

Structure

x-ray diffraction · 1 distinct chain · 50% helix, 22% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	Integrase (EC 2.7.7.-)	protein	138	50% helix, 22% strand	F2WR52

Ligands and binding sites

TQM · {5-(3-fluorophenyl)-2-[(thiophen-2-yl)ethynyl]-1-benzofuran-3-yl}acetic acid · ligand · chains A
IOD · Iodide ion · ion · 4 copies · chains A
SO4 · Sulfate ion · ion · 4 copies · chains A

Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.

Pockets

1 pocket found on a 1 Å grid, 0 with a druggability of 0.5 or more.

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	57	0.39	0.81	15	empty

Compared structures

6WC8 · HIV Integrase core domain in complex with inhibitor… · 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 F2WR52
Elsewhere: RCSB PDB 6WC8 · PDBe 6WC8 · UniProt F2WR52

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