› 6mu7

X-ray diffraction
2.5Å resolution

Crystal Structure of HIV-1 BG505 SOSIP.664 Prefusion Env Trimer Bound to Small Molecule HIV-1 Entry Inhibitor BMS-818251 in Complex with Human Antibodies 3H109L and 35O22 at 3.1 Angstrom

Released:
DOI: 10.2210/pdb6mu7/pdb
PDB entry 6mu7 coloured by chain, front view.
PDB entry 6mu7 coloured by chain, side view.
PDB entry 6mu7 coloured by chain, top view.
Source organisms:
Primary publication:
Lattice engineering enables definition of molecular features allowing for potent small-molecule inhibition of HIV-1 entry.
Lai YT, Wang T, O'Dell S, Louder MK, Schön A, Cheung CSF, Chuang GY, Druz A, Lin B, McKee K, Peng D, Yang Y, Zhang B, Herschhorn A, Sodroski J, Bailer RT, Doria-Rose NA, Mascola JR, Langley DR, Kwong PD
OpenAccess logo Nat Commun 10 47 (2019)
PMID: 30604750

Function and Biology Details

Biochemical function:
Biological process:
  • not assigned
Cellular component:
Sequence domains:

Structure analysis Details

Assembly composition:
hetero octadecamer (preferred)
Assembly name:
PDBe Complex ID:
PDB-CPX-558163 (preferred)
Entry contents:
6 distinct polypeptide molecules
Macromolecules (10 distinct):
Transmembrane protein gp41 Chain: B
Molecule details ›
Chain: B
Length: 153 amino acids
Theoretical weight: 17.15 KDa
Source organism: Human immunodeficiency virus 1
Expression system: Homo sapiens
UniProt:
  • Canonical: Q2N0S6 (Residues: 509-661; Coverage: 18%)
Gene name: env
Sequence domains: Retroviral envelope protein
35O22 scFv heavy chain portion Chain: D
Molecule details ›
Chain: D
Length: 134 amino acids
Theoretical weight: 14.66 KDa
Source organism: Homo sapiens
Expression system: Homo sapiens
Structure domains: Immunoglobulins
35O22 scFv light chain portion Chain: E
Molecule details ›
Chain: E
Length: 114 amino acids
Theoretical weight: 12.36 KDa
Source organism: Homo sapiens
Expression system: Homo sapiens
Structure domains: Immunoglobulins
Envelope glycoprotein gp160 Chain: G
Molecule details ›
Chain: G
Length: 481 amino acids
Theoretical weight: 54.02 KDa
Source organism: Human immunodeficiency virus 1
Expression system: Homo sapiens
UniProt:
  • Canonical: Q2N0S6 (Residues: 30-505; Coverage: 55%)
Gene name: env
Sequence domains: Envelope glycoprotein GP120
3H109L Fab heavy chain Chain: H
Molecule details ›
Chain: H
Length: 244 amino acids
Theoretical weight: 26.26 KDa
Source organism: Homo sapiens
Expression system: Homo sapiens
Structure domains: Immunoglobulins
3H109L Fab light chain Chain: L
Molecule details ›
Chain: L
Length: 217 amino acids
Theoretical weight: 23.42 KDa
Source organism: Homo sapiens
Expression system: Homo sapiens
Structure domains: Immunoglobulins

Ligands and Environments

Carbohydrate polymer : NEW Components: NAG, BMA, MAN
Carbohydrate polymer
Carbohydrate polymer : NEW Components: NAG, BMA
Carbohydrate polymer
Carbohydrate polymer : NEW Components: NAG
Carbohydrate polymer
Carbohydrate polymer : NEW Components: NAG, BMA, MAN
Carbohydrate polymer
2 bound ligands:
Ligand NAG 12 x NAG
Ligand JYY 1 x JYY
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: APS BEAMLINE 22-ID
Spacegroup: P63
Unit cell:
a: 131.51Å b: 131.51Å c: 314.34Å
α: 90° β: 90° γ: 120°
R-values:
R R work R free
0.225 0.223 0.261
Expression system: Homo sapiens

Quick links

Citations

5 review citations

HIV-1 Entry and Prospects for Protecting against Infection.
Bruxelle et al. (2021)
4 more

5 mentions without citation

Small Molecule HIV-1 Attachment Inhibitors: Discovery, Mode of Action and Structural Basis of Inhibition.
Lai YT. (2021)
4 more