Structure of PDB 6otg Chain B Binding Site BS01

Receptor Information

>6otg Chain B (length=99) Species: 11676 (Human immunodeficiency virus 1)

PQITLWKRPLVTIKIGGQLKEALLDTGADDTIIEEMSLPGRWKPKMVGGI
GGFIKVRQYDQIIIEIAGHKAIGTVLVGPTPINIIGRNLLTQIGATLNF

Ligand information

• Ligand ID: 4UY
• InChI: InChI=1S/C29H41N3O8S/c1-19(2)15-32(41(35,36)22-12-10-21(37-4)11-13-22)16-25(33)23(14-20-8-6-5-7-9-20)31-29(34)40-26-18-39-28-27(26)24(30-3)17-38-28/h5-13,19,23-28,30,33H,14-18H2,1-4H3,(H,31,34)/t23-,24-,25+,26-,27-,28+/m0/s1
• InChIKey: RTQZESJLDDKIAO-HJCZHRQASA-N
• SMILES:
  OpenEye OEToolkits 1.9.2: CC(C)CN(C[C@H]([C@H](Cc1ccccc1)NC(=O)O[C@H]2CO[C@@H]3[C@H]2[C@H](CO3)NC)O)S(=O)(=O)c4ccc(cc4)OC
  CACTVS 3.385: CN[C@H]1CO[C@@H]2OC[C@H](OC(=O)N[C@@H](Cc3ccccc3)[C@H](O)CN(CC(C)C)[S](=O)(=O)c4ccc(OC)cc4)[C@H]12
  ACDLabs 12.01: c1(ccc(cc1)S(=O)(N(CC(C)C)CC(O)C(NC(OC2COC3OCC(C23)NC)=O)Cc4ccccc4)=O)OC
  OpenEye OEToolkits 1.9.2: CC(C)CN(CC(C(Cc1ccccc1)NC(=O)OC2COC3C2C(CO3)NC)O)S(=O)(=O)c4ccc(cc4)OC
  CACTVS 3.385: CN[CH]1CO[CH]2OC[CH](OC(=O)N[CH](Cc3ccccc3)[CH](O)CN(CC(C)C)[S](=O)(=O)c4ccc(OC)cc4)[CH]12
• Formula: C29 H41 N3 O8 S
• Name: (3R,3aS,4R,6aR)-4-(methylamino)hexahydrofuro[2,3-b]furan-3-yl [(2S,3R)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}-1-phenylbutan-2-yl]carbamate
• ChEMBL: CHEMBL3605643
• ZINC: ZINC000263620994
• PDB chain: 6otg Chain B Residue 201

Receptor-Ligand Complex Structure

Structure summary

• PDB: 6otg Structural studies of antiviral inhibitor with HIV-1 protease bearing drug resistant substitutions of V32I, I47V and V82I.
• Resolution: 1.5 Å
• Binding residue (original residue number in PDB): D25 G27 D29 D30 V47 G48 G49 I50
• Binding residue (residue number reindexed from 1): D25 G27 D29 D30 V47 G48 G49 I50
• Annotation score: 1
• Binding affinity: MOAD: Ki=31.4nM

Enzymatic activity

• Catalytic site (original residue number in PDB): D25 T26 G27
• Catalytic site (residue number reindexed from 1): D25 T26 G27

Gene Ontology

Molecular Function

• GO:0004190 aspartic-type endopeptidase activity
• GO:0042802 identical protein binding

Biological Process

• GO:0006508 proteolysis

External links

• PDB: RCSB:6otg, PDBe:6otg, PDBj:6otg
• PDBsum: 6otg
• PubMed: 31092330
• UniProt: Q7SSI0