MolNFT v1 · #123474 · protein

Inhibitor resistant mutant catalytic core domain of HIV-1 integrase

5JL4: “Inhibitor resistant mutant catalytic core domain of HIV-1 integrase”. X-ray diffraction, 1 ligand (SO4), 6 pockets (best druggability 0.50). MolNFT v1 #123474 on GenesisL1: 3D structure, binding sites and pockets in GL1X.

PDB: 5JL4
Type: protein
Length: 294 residues
Chains: 2
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Integrase
UniProt: D0ENR2
Ligands: SO4
Pockets: 6 · best druggability 0.50

Structure

x-ray diffraction · 2 distinct chains · 52% helix, 21% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	Integrase	protein	149	51% helix, 21% strand	D0ENR2
B	Integrase	protein	145	52% helix, 20% strand	D0ENR2

Ligands and binding sites

SO4 · Sulfate ion · ion · 4 copies · chains A, B

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

Pockets

6 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	123	0.50	0.80	17	empty
2	85	0.41	0.78	19	empty
3	88	0.41	0.78	14	empty
4	95	0.40	0.77	21	empty
5	84	0.40	0.77	14	empty

Interfaces

1 interface between chains.

A–B · 1678 Å² buried · 13 hydrogen bonds · protein-protein

Compared structures

5JL4 · Inhibitor resistant mutant catalytic core domain of HIV-1 Integrase · 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 D0ENR2
Elsewhere: RCSB PDB 5JL4 · PDBe 5JL4 · UniProt D0ENR2

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