Structure of PDB 6u7p Chain A Binding Site BS01

Receptor Information

>6u7p Chain A (length=99) Species: 11676 (Human immunodeficiency virus 1)

PQITLWKRPLVTIKIGGQLKEALLDTGADDTVIEEMSLPGRWKPKMIGGI
GGFIKVRQYDQIIIEIAGHKAIGTVLVGPTPVNIIGRNLLTQIGATLNF

Ligand information

• Ligand ID: B4R
• InChI: InChI=1S/C28H39BN2O9S/c1-19(2)17-31(41(36,37)22-10-8-21(9-11-22)29(34)35)18-25(32)24(16-20-6-4-3-5-7-20)30-28(33)40-26-13-15-39-27-23(26)12-14-38-27/h3-11,19,23-27,32,34-35H,12-18H2,1-2H3,(H,30,33)/t23-,24-,25+,26-,27+/m0/s1
• InChIKey: LVYBBLQFCOXKLU-UIPNDDLNSA-N
• SMILES:
  OpenEye OEToolkits 2.0.7: B(c1ccc(cc1)S(=O)(=O)N(CC(C)C)CC(C(Cc2ccccc2)NC(=O)OC3CCOC4C3CCO4)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]3CCO[C@@H]4[C@H]3CCO4)O)CC(C)C)(O)O
  CACTVS 3.385: CC(C)CN(C[CH](O)[CH](Cc1ccccc1)NC(=O)O[CH]2CCO[CH]3OCC[CH]23)[S](=O)(=O)c4ccc(cc4)B(O)O
  ACDLabs 12.01: O=S(=O)(N(CC(O)C(NC(OC1CCOC2C1CCO2)=O)Cc3ccccc3)CC(C)C)c4ccc(cc4)B(O)O
  CACTVS 3.385: CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]2CCO[C@H]3OCC[C@@H]23)[S](=O)(=O)c4ccc(cc4)B(O)O
• Formula: C28 H39 B N2 O9 S
• Name: {4-[{(2R,3S)-3-[({[(3aS,4S,7aR)-hexahydro-4H-furo[2,3-b]pyran-4-yl]oxy}carbonyl)amino]-2-hydroxy-4-phenylbutyl}(2-methylpropyl)sulfamoyl]phenyl}boronic acid
• PDB chain: 6u7p Chain A Residue 201

Receptor-Ligand Complex Structure

Structure summary

• PDB: 6u7p 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: 1.13 Å
• Binding residue (original residue number in PDB): D25 A28 D30 I47 G48 P81 V82
• Binding residue (residue number reindexed from 1): D25 A28 D30 I47 G48 P81 V82
• Annotation score: 1
• Binding affinity: PDBbind-CN: -logKd/Ki=11.68,Ki=2.1pM

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:6u7p, PDBe:6u7p, PDBj:6u7p
• PDBsum: 6u7p
• PubMed: 31549492
• UniProt: Q5RZ08