MolNFT v1 · #146425 · protein

Crystal structure of HIV-1 protease NL4-3 I84V mutant in complex with UMASS6

6DH2: “Crystal structure of HIV-1 protease NL4-3 I84V mutant in complex with UMASS6”. X-ray diffraction, 2 ligands (A60, SO4), 1 pocket (best druggability 0.74). MolNFT v1 #146425 on GenesisL1: 3D structure, binding sites and pockets in…

PDB: 6DH2
Type: protein
Length: 198 residues
Chains: 2
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Protease
UniProt: Q7ZCI0
Ligands: A60, SO4
Pockets: 1 · best druggability 0.74

Structure

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

Chain	Molecule	Type	Residues	Secondary structure	UniProt
B, A	Protease	protein	99	7% helix, 55% strand	Q7ZCI0

Ligands and binding sites

A60 · (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(1S,2R)-3-{[(4-aminophenyl)sulfonyl](2-ethylbutyl)amino}-1-benzyl-2-hydroxypropyl]carbamate · ligand · chains B, A
SO4 · Sulfate ion · ion · chains A

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	0.74	0.85	34	A60

Interfaces

1 interface between chains.

B–A · 1839 Å² buried · 41 hydrogen bonds · protein-protein

Compared structures

6DH2 · Crystal structure of HIV-1 Protease NL4-3 I84V Mutant in complex with UMass6 · the same entry in another collection · chain B against B, 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 Q7ZCI0
Elsewhere: RCSB PDB 6DH2 · PDBe 6DH2 · UniProt Q7ZCI0

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