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Structure of wild-type HIV protease in complex with photosensitive inhibitor pdi-6

Analyse Structure of wild-type HIV protease in complex with photosensitive inhibitor… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.

PDB: 4U7Q
Type: protein
Length: 198 residues
Chains: 2
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: V-1 protease
UniProt: Q9Q2G4
Ligands: 3EM
Pockets: 1 · best druggability 0.69

Structure

x-ray diffraction · 1 distinct chain · 7% helix, 55% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A, B	V-1 protease	protein	99	7% helix, 55% strand	Q9Q2G4

Ligands and binding sites

3EM · N~2~-({[7-(diethylamino)-2-oxo-2H-chromen-4-yl]methoxy}carbonyl)-N-[(2S,4S,5S)-4-hydroxy-1,6-diphenyl-5-{[(1,3-thiazol-5-ylmethoxy)carbonyl]amino}hexan-2-yl]-L-valinamide · ligand · chains A, B

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

Pockets

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

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	390	0.69	0.81	43	3EM

Interfaces

1 interface between chains.

A–B · 1860 Å² buried · 49 hydrogen bonds · protein-protein

Compared structures

4U7Q · Structure of wild-type HIV protease in complex with photosensitive inhibitor PDI-6 · 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 Q9Q2G4
Elsewhere: RCSB PDB 4U7Q · PDBe 4U7Q · UniProt Q9Q2G4

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