MolNFT v1 · #67049 · protein

Crystal structure of a metallacarborane inhibitor bound to HIV protease

3I8W: “Crystal structure of a metallacarborane inhibitor bound to HIV protease”. X-ray diffraction, 2 ligands (CB5, CL), 1 pocket (best druggability 0.47). MolNFT v1 #67049 on GenesisL1: 3D structure, binding sites and pockets in GL1X.

PDB: 3I8W
Type: protein
Length: 99 residues
Chains: 1
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Protease
EC: 3.4.23.16
UniProt: P03367
Ligands: CB5, CL
Pockets: 1 · best druggability 0.47

Structure

x-ray diffraction · 1 distinct chain · 4% helix, 44% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	Protease (EC 3.4.23.16)	protein	99	4% helix, 44% strand	P03367

Ligands and binding sites

CB5 · Cobalt bis(1,2-dicarbollide) · ligand · chains A
CL · Chloride ion · ion · chains A
GOL · Glycerol · additive · 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, 0 with a druggability of 0.5 or more.

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	137	0.47	0.77	18	empty

Compared structures

3I8W · Crystal structure of a metallacarborane inhibitor bound to HIV protease · 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 P03367
Elsewhere: RCSB PDB 3I8W · PDBe 3I8W · UniProt P03367

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