MolNFT v1 · #79365 · protein

Dimeric inhibitor of HIV-1 protease.

3T11: “Dimeric inhibitor of HIV-1 protease.”. X-ray diffraction, 2 ligands (3T1, CL), 1 pocket (best druggability 0.71). MolNFT v1 #79365 on GenesisL1: 3D structure, binding sites and pockets in GL1X.

PDB: 3T11
Type: protein
Length: 198 residues
Chains: 2
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: HIV-1 protease
EC: 3.4.23.16
UniProt: P03367
Ligands: 3T1, CL
Pockets: 1 · best druggability 0.71

Structure

x-ray diffraction · 1 distinct chain · 6% helix, 54% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A, B	HIV-1 protease (EC 3.4.23.16)	protein	99	6% helix, 54% strand	P03367

Ligands and binding sites

3T1 · (3S,11S)-11-(3-chloro-4-hydroxy-5-methoxyphenyl)-3-phenyl-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one · ligand · 2 copies · chains A, B
CL · Chloride ion · ion · chains A, B
BME · Beta-mercaptoethanol · additive · 2 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	608	0.71	0.79	46	3T1, CL

Interfaces

1 interface between chains.

A–B · 1743 Å² buried · 37 hydrogen bonds · protein-protein

Modifications

Observed in the structure: 2 covalent (additive adduct).

Compared structures

3T11 · Dimeric inhibitor of HIV-1 protease. · 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 P03367
Elsewhere: RCSB PDB 3T11 · PDBe 3T11 · UniProt P03367

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