MolNFT v1 · #122650 · protein

Crystal structure of HIV protease complexed with methyl N-[(1S)-1- benzhydryl-2-(3-morpholin-4-ium-2-ylpropylamino)-2-oxo- ETHYL]CARBAMATE

5IVQ: “Crystal structure of HIV protease complexed with methyl N-[(1S)-1…”. X-ray diffraction, 2 ligands (6EH, CL), 1 pocket (best druggability 0.70). MolNFT v1 #122650 on GenesisL1: 3D structure, binding sites and pockets in GL1X.

PDB: 5IVQ
Type: protein
Length: 198 residues
Chains: 2
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Protease
UniProt: Q77VV3
Ligands: 6EH, CL
Pockets: 1 · best druggability 0.70

Structure

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

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A, B	Protease	protein	99	7% helix, 55% strand	Q77VV3

Ligands and binding sites

6EH · Nalpha-(methoxycarbonyl)-N-{3-[(2R)-morpholin-2-yl]propyl}-beta-phenyl-L-phenylalaninamide · ligand · chains A, B
CL · Chloride ion · ion · 3 copies · 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	364	0.70	0.82	35	6EH

Interfaces

1 interface between chains.

A–B · 1878 Å² buried · 38 hydrogen bonds · protein-protein

Compared structures

5IVQ · Crystal Structure of HIV Protease complexed with methyl… · 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 Q77VV3
Elsewhere: RCSB PDB 5IVQ · PDBe 5IVQ · UniProt Q77VV3

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