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HIV integrase core domain in complex with inhibitor 3-methyl-2-{5- methyl-2-[2-(thiophen-2-YL)ETHYNYL]-1- benzofuran-3-YL}BUTANOIC acid

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

PDB: 6WE7
Type: protein
Length: 133 residues
Chains: 1
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Integrase
EC: 2.7.7.-
UniProt: F2WR52
Ligands: TXM, SO4, IOD
Pockets: 1 · best druggability 0.38

Structure

x-ray diffraction · 1 distinct chain · 49% helix, 25% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	Integrase (EC 2.7.7.-)	protein	133	49% helix, 25% strand	F2WR52

Ligands and binding sites

TXM · (2S)-3-methyl-2-{5-methyl-2-[(thiophen-2-yl)ethynyl]-1-benzofuran-3-yl}butanoic acid · ligand · chains A
SO4 · Sulfate ion · ion · 5 copies · chains A
IOD · Iodide ion · ion · 2 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	93	0.38	0.76	22	SO4

Modifications

Observed in the structure: 1 modified (oxidation).

Compared structures

6WE7 · 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 6WE7 · PDBe 6WE7 · UniProt F2WR52

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