MolNFT v1 · #22389 · protein

HIV protease wild-type in complex with TMC114 inhibitor

1T3R · Protease retropepsin: “HIV protease wild-type in complex with TMC114 inhibitor”. X-ray diffraction, 2 ligands (017, PO4), 1 pocket (best druggability 0.71). MolNFT v1 #22389 on GenesisL1: 3D structure, binding sites and pockets in…

PDB: 1T3R
Type: protein
Length: 198 residues
Chains: 2
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Protease retropepsin
EC: 3.4.23.16
UniProt: P03369
Ligands: 017, PO4
Pockets: 1 · best druggability 0.71

Structure

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

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

Ligands and binding sites

017 · (3r,3as,6ar)-hexahydrofuro[2,3-b]furan-3-yl(1s,2r)-3-[[(4-aminophenyl)sulfonyl](isobutyl)amino]-1-benzyl-2-hydroxypropylcarbamate · ligand · chains A, B
PO4 · Phosphate ion · ion · 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	361	0.71	0.83	35	017

Interfaces

1 interface between chains.

A–B · 1840 Å² buried · 40 hydrogen bonds · protein-protein

Compared structures

1T3R · HIV protease wild-type in complex with TMC114 inhibitor · 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 1T3R · PDBe 1T3R · UniProt P03369

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