MolNFT v1 · #13045 · protein

Je-2147-HIV protease complex

1KZK: “Je-2147-HIV protease complex”. X-ray diffraction, 2 ligands (JE2, CL), 1 pocket (best druggability 0.74). MolNFT v1 #13045 on GenesisL1: 3D structure, binding sites and pockets in GL1X.

PDB: 1KZK
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: P03369
Ligands: JE2, CL
Pockets: 1 · best druggability 0.74

Structure

x-ray diffraction · 1 distinct chain · 4% helix, 54% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A, B	Protease (EC 3.4.23.16)	protein	99	4% helix, 54% strand	P03369

Ligands and binding sites

JE2 · (4R)-3-{(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl}-5,5-dimethyl-N-(2-methylbenzyl)-1,3-thiazolidine-4-carboxamide · ligand · chains A, B
CL · Chloride ion · ion · 5 copies · chains A, B
EDO · 1,2-ethanediol · additive · 5 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	350	0.74	0.85	34	JE2

Interfaces

1 interface between chains.

A–B · 1847 Å² buried · 36 hydrogen bonds · protein-protein

Compared structures

1KZK · JE-2147-HIV Protease Complex · 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 P03369
Elsewhere: RCSB PDB 1KZK · PDBe 1KZK · UniProt P03369

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