MolNFT v1 · #167957 · protein

HIV integrase core domain in complex with inhibitor 2-(2-ethynyl-5- methyl-1-benzofuran-3-YL)ACETIC acid

6W0U: “HIV integrase core domain in complex with inhibitor 2-(2-ethynyl-5- methyl-1-benzofuran-3-YL)ACETIC acid”. X-ray diffraction, 3 ligands (S0Y, IOD, SO4), 2 pockets (best druggability 0.42). MolNFT v1 #167957 on GenesisL1: 3D…

PDB: 6W0U
Type: protein
Length: 138 residues
Chains: 1
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Integrase
UniProt: F2WR39
Ligands: S0Y, IOD, SO4
Pockets: 2 · best druggability 0.42

Structure

x-ray diffraction · 1 distinct chain · 49% helix, 22% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	Integrase	protein	138	49% helix, 22% strand	F2WR39

Ligands and binding sites

S0Y · 2-(2-ethynyl-5-methyl-1-benzofuran-3-yl)ethanoic acid · ligand · chains A
IOD · Iodide ion · ion · 5 copies · chains A
SO4 · Sulfate ion · ion · chains A

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

Pockets

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

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	84	0.42	0.79	17	empty
2	54	0.42	0.83	16	empty

Modifications

Observed in the structure: 2 modified (oxidation).

Compared structures

6W0U · 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 F2WR39
Elsewhere: RCSB PDB 6W0U · PDBe 6W0U · UniProt F2WR39

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