MolNFT v1 · #109887 · protein

Structure of the native full-length HIV-1 capsid protein in complex with pf-3450074 (PF74)

4XFZ: “Structure of the native full-length HIV-1 capsid protein in complex with pf-3450074 (PF74)”. X-ray diffraction, 3 ligands (1B0, IOD, CL), 2 pockets (best druggability 0.37). MolNFT v1 #109887 on GenesisL1: 3D structure, binding…

PDB: 4XFZ
Type: protein
Length: 213 residues
Chains: 1
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: HIV-1 capsid protein
UniProt: P12493
Ligands: 1B0, IOD, CL
Pockets: 2 · best druggability 0.37

Structure

x-ray diffraction · 1 distinct chain · 61% helix, 0% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	HIV-1 capsid protein	protein	213	61% helix, 0% strand	P12493

Ligands and binding sites

1B0 · N-methyl-nalpha-[(2-methyl-1H-indol-3-yl)acetyl]-N-phenyl-L-phenylalaninamide · ligand · chains A
IOD · Iodide ion · ion · 6 copies · chains A
CL · Chloride ion · ion · 2 copies · chains A

Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.

Pockets

2 pockets found on a 1 Å grid, 0 with a druggability of 0.5 or more.

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	89	0.37	0.76	17	1B0
2	52	0.29	0.75	15	empty

Modifications

Observed in the structure: 1 disulfide (disulfide).

Compared structures

4XFZ · Structure of the native full-length HIV-1 capsid protein in complex with PF-3450074 (PF74) · 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 P12493
Elsewhere: RCSB PDB 4XFZ · PDBe 4XFZ · UniProt P12493

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