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Crystal structure of wild type HIV-1 protease in complex with non- peptidic inhibitor, GRL007

Analyse Crystal structure of wild type HIV-1 protease in complex with non- peptidic… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.

PDB: 4I8W
Type: protein
Length: 198 residues
Chains: 2
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Protease
EC: 3.4.23.16
UniProt: P0C6F2
Ligands: G07
Pockets: 1 · best druggability 0.72

Structure

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

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A, B	Protease (EC 3.4.23.16)	protein	99	7% helix, 55% strand	P0C6F2

Ligands and binding sites

G07 · 4-{[(2R,3S)-3-({[(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yloxy]carbonyl}amino)-2-hydroxy-4-phenylbutyl](2-methylpropyl)sulfamoyl}benzoic acid · 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	378	0.72	0.84	36	G07

Interfaces

1 interface between chains.

A–B · 1861 Å² buried · 38 hydrogen bonds · protein-protein

Compared structures

4I8W · Crystal structure of wild type HIV-1 protease in complex with non-peptidic inhibitor… · the same entry in another collection · chain A against A, TM-score 1.00

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Every structure of UniProt P0C6F2
Elsewhere: RCSB PDB 4I8W · PDBe 4I8W · UniProt P0C6F2

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