MolNFT v1 · #9408 · protein

Nonpeptide cyclic cyanoguanidines as HIV protease inhibitors

1HVH · HIV-1 protease: “Nonpeptide cyclic cyanoguanidines as HIV protease inhibitors”. X-ray diffraction, 1 ligand (Q82), 1 pocket (best druggability 0.70). MolNFT v1 #9408 on GenesisL1: 3D structure, binding sites and pockets in GL1X.

PDB: 1HVH
Type: protein
Length: 198 residues
Chains: 2
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: HIV-1 protease
EC: 3.4.23.16
UniProt: P04585
Ligands: Q82
Pockets: 1 · best druggability 0.70

Structure

x-ray diffraction · 1 distinct chain · 4% helix, 58% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A, B	HIV-1 protease (EC 3.4.23.16)	protein	99	4% helix, 58% strand	P04585

Ligands and binding sites

Q82 · {[4-R(-4-alpha,5-alpha,6-beta,7-beta)]-hexahydro-5,6-bis(hydroxy)-1,3-bis(4-hydroxymethyl)methyl]-4,7-bis(phenylmethyl) -2H-1,3-diazepin-2-ylidene]cyanamide} · 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	410	0.70	0.81	35	Q82

Interfaces

1 interface between chains.

A–B · 1832 Å² buried · 35 hydrogen bonds · protein-protein

Compared structures

1HVH · Nonpeptide cyclic cyanoguanidines as HIV protease inhibitors · 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 1HVH · PDBe 1HVH · UniProt P04585

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