MolNFT v1 · #135427 · protein

X-ray crystal structure of wild type HIV-1 protease in complex with grl-121

5TYR: “X-ray crystal structure of wild type HIV-1 protease in complex with grl-121”. X-ray diffraction, 1 ligand (7O7), 1 pocket (best druggability 0.68). MolNFT v1 #135427 on GenesisL1: 3D structure, binding sites and pockets in GL1X.

PDB: 5TYR
Type: protein
Length: 198 residues
Chains: 2
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Protease
UniProt: C8B467
Ligands: 7O7
Pockets: 1 · best druggability 0.68

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

7O7 · (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]-3-hydroxy-1-phenylbutan-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	363	0.68	0.81	34	7O7

Interfaces

1 interface between chains.

A–B · 1853 Å² buried · 39 hydrogen bonds · protein-protein

Compared structures

5TYR · X-ray crystal structure of wild type HIV-1 protease in complex with GRL-121 · 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 5TYR · PDBe 5TYR · UniProt C8B467

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