MolNFT v1 · #135428 · protein

X-ray crystal structure of wild type HIV-1 protease in complex with grl-142

5TYS: “X-ray crystal structure of wild type HIV-1 protease in complex with grl-142”. X-ray diffraction, 1 ligand (7OA), 1 pocket (best druggability 0.69). MolNFT v1 #135428 on GenesisL1: 3D structure, binding sites and pockets in GL1X.

PDB: 5TYS
Type: protein
Length: 198 residues
Chains: 2
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Protease
UniProt: C8B467
Ligands: 7OA
Pockets: 1 · best druggability 0.69

Structure

x-ray diffraction · 1 distinct chain · 7% helix, 56% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A, B	Protease	protein	99	7% helix, 56% strand	C8B467

Ligands and binding sites

7OA · (3S,3aR,5R,7aS,8S)-hexahydro-4H-3,5-methanofuro[2,3-b]pyran-8-yl [(2S,3R)-4-[{[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl}(2-methylpropyl)amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-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	375	0.69	0.81	35	7OA

Interfaces

1 interface between chains.

A–B · 1857 Å² buried · 42 hydrogen bonds · protein-protein

Compared structures

5TYS · X-ray crystal structure of wild type HIV-1 protease in complex with GRL-142 · 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 C8B467
Elsewhere: RCSB PDB 5TYS · PDBe 5TYS · UniProt C8B467

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