MolNFT v1 · #124287 · protein

Crystal structure of wild type HIV-1 protease in complex with grl- 10413

5KAO: “Crystal structure of wild type HIV-1 protease in complex with grl- 10413”. X-ray diffraction, 1 ligand (G43), 1 pocket (best druggability 0.71). MolNFT v1 #124287 on GenesisL1: 3D structure, binding sites and pockets in GL1X.

PDB: 5KAO
Type: protein
Length: 198 residues
Chains: 2
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Protease
UniProt: Q72874
Ligands: G43
Pockets: 1 · best druggability 0.71

Structure

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

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A, B	Protease	protein	99	4% helix, 55% strand	Q72874

Ligands and binding sites

G43 · [(3~{A}~{S},4~{R},6~{A}~{R})-2,3,3~{A},4,5,6~{A}-hexahydrofuro[2,3-b]furan-4-yl] ~{N}-[(2~{S},3~{R})-1-(3-chloranyl-4-methoxy-phenyl)-4-[(4-methoxyphenyl) sulfonyl-(2-methylpropyl)amino]-3-oxidanyl-butan-2-yl]carbamate · 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	373	0.71	0.83	34	G43

Interfaces

1 interface between chains.

A–B · 1851 Å² buried · 37 hydrogen bonds · protein-protein

Compared structures

5KAO · Crystal structure of wild type HIV-1 protease in complex with GRL-10413 · 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 Q72874
Elsewhere: RCSB PDB 5KAO · PDBe 5KAO · UniProt Q72874

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