MolNFT v1 · #41512 · protein

Joint refinement of the HIV-1 ca-ntd in complex with the assembly inhibitor cap-1

2JPR · Gag-pol polyprotein: “Joint refinement of the HIV-1 ca-ntd in complex with the assembly inhibitor cap-1”. Solution nmr, 1 ligand (JPR), 1 pocket (best druggability 0.64). MolNFT v1 #41512 on GenesisL1: 3D structure, binding sites…

PDB: 2JPR
Type: protein
Length: 145 residues
Chains: 1
Method: solution nmr
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Gag-pol polyprotein
UniProt: P12497
Ligands: JPR
Pockets: 1 · best druggability 0.64

Structure

solution nmr · 1 distinct chain · 57% helix, 4% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	Gag-pol polyprotein	protein	145	57% helix, 4% strand	P12497

Ligands and binding sites

JPR · 1-(3-chloro-4-methylphenyl)-3-{2-[({5-[(dimethylamino)methyl]-2-furyl}methyl)thio]ethyl}urea · ligand · chains A

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	83	0.64	0.90	16	JPR

Compared structures

2JPR · Joint refinement of the HIV-1 CA-NTD in complex with the assembly inhibitor CAP-1 · 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 P12497
Elsewhere: RCSB PDB 2JPR · PDBe 2JPR · UniProt P12497

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