Structure of PDB 7rai Chain E Binding Site BS01

Receptor Information

>7rai Chain E (length=448) Species: 11676 (Human immunodeficiency virus 1)

AENLWVTVYYGVPVWKDAETTLFCASDAEKHNVWATHACVPTDPNPQEIH
LENVTEEFNMWKNNMVEQMHTDIISLWDQSLKPCVKLTPLCVTLQCTNVT
NNITDDMRGELKNCSFNMTTELRDKKQKVYSLFYRLDVVQINENKEYRLI
NCNTSACTQACPKVSFEPIPIHYCAPAGFAILKCKDKKFNGTGPCPSVST
VQCTHGIKPVVSTQLLLNGSLAEEEVMIRSENITNNAKNILVQFNTPVQI
NCTRPNNNTRKSIRIGPGQAFYATGDIIGDIRQAHCNVSKATWNETLGKV
VKQLRKHFGNNTIIRFANSSGGDLEVTTHSFNCGGEFFYCNTSGLFNSTW
ISNSNDSITLPCRIKQIINMWQRIGQCMYAPPIQGVIRCVSNITGLILTR
DGGSTNSTTETFRPGGGDMRDNWRSELYKYKVVKIEPLGVAPTRCKRR

Ligand information

• Ligand ID: MAN
• InChI: InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5+,6+/m1/s1
• InChIKey: WQZGKKKJIJFFOK-PQMKYFCFSA-N
• SMILES:
  OpenEye OEToolkits 1.5.0: C(C1C(C(C(C(O1)O)O)O)O)O
  CACTVS 3.341: OC[CH]1O[CH](O)[CH](O)[CH](O)[CH]1O
  CACTVS 3.341: OC[C@H]1O[C@H](O)[C@@H](O)[C@@H](O)[C@@H]1O
  OpenEye OEToolkits 1.5.0: C([C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)O)O)O)O)O
  ACDLabs 10.04: OC1C(O)C(OC(O)C1O)CO
• Formula: C6 H12 O6
• Name: alpha-D-mannopyranose;
  alpha-D-mannose;
  D-mannose;
  mannose
• ChEMBL: CHEMBL365590
• ZINC: ZINC000003860903
• PDB chain: 7rai Chain n Residue 4

Receptor-Ligand Complex Structure

Structure summary

• PDB: 7rai A site of vulnerability at V3 crown defined by HIV-1 bNAb M4008_N1.
• Resolution: 3.24 Å
• Binding residue (original residue number in PDB): Q440 V442 I443
• Binding residue (residue number reindexed from 1): Q384 V386 I387
• Annotation score: 4

Gene Ontology

Cellular Component

• GO:0019031 viral envelope

External links

• PDB: RCSB:7rai, PDBe:7rai, PDBj:7rai
• PDBsum: 7rai
• PubMed: 34753944
• UniProt: Q2N0S6