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HIV integrase catalytic domain containing F185K mutation complexed with GSK0002

Analyse HIV integrase catalytic domain containing F185K mutation complexed with GSK0002 in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.

PDB: 5HRN
Type: protein
Length: 148 residues
Chains: 1
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Integrase
UniProt: P04585
Ligands: 65P, SO4
Pockets: 2 · best druggability 0.38

Structure

x-ray diffraction · 1 distinct chain · 51% helix, 20% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	Integrase	protein	148	51% helix, 20% strand	P04585

Ligands and binding sites

65P · (2S)-tert-butoxy[1-(3,4-difluorobenzyl)-6-methyl-4-(5-methyl-3,4-dihydro-2H-chromen-6-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]acetic acid · ligand · chains A
SO4 · Sulfate ion · ion · chains A
CAC · Cacodylate ion · additive · 2 copies · chains A
EDO · 1,2-ethanediol · additive · 2 copies · 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	98	0.38	0.75	19	empty
2	73	0.38	0.77	16	CAC

Compared structures

5HRN · HIV Integrase Catalytic Domain containing F185K mutation complexed with GSK0002 · 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 P04585
Elsewhere: RCSB PDB 5HRN · PDBe 5HRN · UniProt P04585

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