Structure of PDB 8ttw Chain I Binding Site BS01

Receptor Information

>8ttw Chain I (length=451) Species: 11676 (Human immunodeficiency virus 1)

ENLWVTVYYGVPVWKDAETTLFCASDAKAYETEKHNVWATHACVPTDPNP
QEIHLENVTEEFNMWKNNMVEQMHTDIISLWDQSLKPCVKLTPLCVTLQC
TNVTNNITDDMRGELKNCSFNMTTELRDKKQKVYSLFYRLDVVQINNKEY
RLINCNTSAITQACPKVSFEPIPIHYCAPAGFAILKCKDKKFNGTGPCPS
VSTVQCTHGIKPVVSTQLLLNGSLAEEEVMIRSENITNNAKNILVQFNTP
VQINCTRPNNNTRKSIRIGPGQAFYATGDIIGDIRQAHCNVSKATWNETL
GKVVKQLRKHFGNNTIIRFANSSGGDLEVTTHSFNCGGEFFYCNTSGLFN
STWISNNDSITLPCRIKQIINMWQRIGQAMYAPPIQGVIRCVSNITGLIL
TRDGGSTNSTTETFRPGGGDMRDNWRSELYKYKVVKIEPLGVAPTRCKRR
V

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: 8ttw Chain 0 Residue 4

Receptor-Ligand Complex Structure

Structure summary

• PDB: 8ttw Structure-function analyses reveal key molecular determinants of HIV-1 CRF01_AE resistance to the entry inhibitor temsavir.
• Resolution: 2.96 Å
• Binding residue (original residue number in PDB): K65 E211
• Binding residue (residue number reindexed from 1): K34 E170
• Annotation score: 4

Gene Ontology

Cellular Component

• GO:0019031 viral envelope

External links

• PDB: RCSB:8ttw, PDBe:8ttw, PDBj:8ttw
• PDBsum: 8ttw
• PubMed: 37872202
• UniProt: Q2N0S6