MolNFT v1 · #57279 · protein

Crystal structure of HIV-1 protease complexed with kni-1689

3A2O: “Crystal structure of HIV-1 protease complexed with kni-1689”. X-ray diffraction, 1 ligand (KNJ), 1 pocket (best druggability 0.73). MolNFT v1 #57279 on GenesisL1: 3D structure, binding sites and pockets in GL1X.

PDB: 3A2O
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: Q9EKL4
Ligands: KNJ
Pockets: 1 · best druggability 0.73

Structure

x-ray diffraction · 1 distinct chain · 4% helix, 55% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A, B	Protease (EC 3.4.23.16)	protein	99	4% helix, 55% strand	Q9EKL4

Ligands and binding sites

KNJ · (4R)-3-[(2S,3S)-3-{[(4-amino-2,6-dimethylphenoxy)acetyl]amino}-2-hydroxy-4-phenylbutanoyl]-5,5-dimethyl-N-(2-methylprop -2-en-1-yl)-1,3-thiazolidine-4-carboxamide · ligand · chains A, B
GOL · Glycerol · additive · chains 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	374	0.73	0.84	34	KNJ

Interfaces

1 interface between chains.

A–B · 1848 Å² buried · 41 hydrogen bonds · protein-protein

Compared structures

3A2O · Crystal Structure of HIV-1 Protease Complexed with KNI-1689 · 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 Q9EKL4
Elsewhere: RCSB PDB 3A2O · PDBe 3A2O · UniProt Q9EKL4

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