Structure of PDB 6u7o Chain A Binding Site BS01

Receptor Information

>6u7o Chain A (length=99) Species: 11676 (Human immunodeficiency virus 1)

PQITLWKRPLVTIKIGGQLKEALLDTGADDTVIEEMSLPGRWKPKMIGGI
GGFIKVRQYDQIIIEIAGHKAIGTVLVGPTPVNIIGRNLLTQIGATLNF

Ligand information

• Ligand ID: Q1D
• InChI: InChI=1S/C29H39BN2O9S/c1-18(2)14-32(42(37,38)22-10-8-21(9-11-22)30(35)36)15-26(33)25(12-19-6-4-3-5-7-19)31-29(34)41-27-20-13-23-24(27)17-40-28(23)39-16-20/h3-11,18,20,23-28,33,35-36H,12-17H2,1-2H3,(H,31,34)/t20-,23-,24-,25+,26-,27+,28+/m1/s1
• InChIKey: QIKRDCAMSNJRAO-HGKZDDSVSA-N
• SMILES:
  OpenEye OEToolkits 2.0.7: B(c1ccc(cc1)S(=O)(=O)N(CC(C)C)CC(C(Cc2ccccc2)NC(=O)OC3C4CC5C3COC5OC4)O)(O)O
  OpenEye OEToolkits 2.0.7: B(c1ccc(cc1)S(=O)(=O)N(C[C@H]([C@H](Cc2ccccc2)NC(=O)O[C@H]3[C@@H]4C[C@@H]5[C@H]3CO[C@@H]5OC4)O)CC(C)C)(O)O
  ACDLabs 12.01: c1c(ccc(c1)B(O)O)S(N(CC(O)C(Cc2ccccc2)NC(OC5C3COC4C(C3)C5CO4)=O)CC(C)C)(=O)=O
  CACTVS 3.385: CC(C)CN(C[CH](O)[CH](Cc1ccccc1)NC(=O)O[CH]2[CH]3CO[CH]4OC[CH]2[CH]4C3)[S](=O)(=O)c5ccc(cc5)B(O)O
  CACTVS 3.385: CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]2[C@H]3CO[C@H]4OC[C@@H]2[C@H]4C3)[S](=O)(=O)c5ccc(cc5)B(O)O
• Formula: C29 H39 B N2 O9 S
• Name: {4-[{(2R,3S)-3-[({[(3S,3aR,5R,7aS,8S)-hexahydro-4H-3,5-methanofuro[2,3-b]pyran-8-yl]oxy}carbonyl)amino]-2-hydroxy-4-phenylbutyl}(2-methylpropyl)sulfamoyl]phenyl}boronic acid
• PDB chain: 6u7o Chain B Residue 201

Receptor-Ligand Complex Structure

Structure summary

• PDB: 6u7o Potent HIV-1 Protease Inhibitors Containing Carboxylic and Boronic Acids: Effect on Enzyme Inhibition and Antiviral Activity and Protein-Ligand X-ray Structural Studies.
• Resolution: 1.33 Å
• Binding residue (original residue number in PDB): D25 A28 D30 G48 P81 V82
• Binding residue (residue number reindexed from 1): D25 A28 D30 G48 P81 V82
• Annotation score: 1
• Binding affinity: PDBbind-CN: -logKd/Ki=10.81,Ki=15.5pM

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

Biological Process

• GO:0006508 proteolysis

External links

• PDB: RCSB:6u7o, PDBe:6u7o, PDBj:6u7o
• PDBsum: 6u7o
• PubMed: 31549492
• UniProt: Q5RZ08