Structure of PDB 2fle Chain B Binding Site BS01

Receptor Information

>2fle Chain B (length=99) Species: 11676 (Human immunodeficiency virus 1)

PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGKWKPKMIGGI
GGFIKVRQYDQILIEICGHKAIGTVLVGPTPANIIGRNLLTQIGCTLNF

Ligand information

• Ligand ID: AI
• InChI: InChI=1S/C44H64N8O6/c1-29(2)37(49-43(57)51(5)27-33-21-13-15-23-45-33)41(55)47-35(25-31-17-9-7-10-18-31)39(53)40(54)36(26-32-19-11-8-12-20-32)48-42(56)38(30(3)4)50-44(58)52(6)28-34-22-14-16-24-46-34/h7,9-10,13-18,21-24,29-30,32,35-40,53-54H,8,11-12,19-20,25-28H2,1-6H3,(H,47,55)(H,48,56)(H,49,57)(H,50,58)/t35-,36-,37-,38-,39-,40-/m0/s1
• InChIKey: JQIFSYRTTKZQMY-UNHORJANSA-N
• SMILES:
  CACTVS 3.341: CC(C)[CH](NC(=O)N(C)Cc1ccccn1)C(=O)N[CH](CC2CCCCC2)[CH](O)[CH](O)[CH](Cc3ccccc3)NC(=O)[CH](NC(=O)N(C)Cc4ccccn4)C(C)C
  ACDLabs 10.04: O=C(N(Cc1ncccc1)C)NC(C(=O)NC(Cc2ccccc2)C(O)C(O)C(NC(=O)C(NC(=O)N(C)Cc3ncccc3)C(C)C)CC4CCCCC4)C(C)C
  CACTVS 3.341: CC(C)[C@H](NC(=O)N(C)Cc1ccccn1)C(=O)N[C@@H](CC2CCCCC2)[C@H](O)[C@@H](O)[C@H](Cc3ccccc3)NC(=O)[C@@H](NC(=O)N(C)Cc4ccccn4)C(C)C
  OpenEye OEToolkits 1.5.0: CC(C)C(C(=O)NC(Cc1ccccc1)C(C(C(CC2CCCCC2)NC(=O)C(C(C)C)NC(=O)N(C)Cc3ccccn3)O)O)NC(=O)N(C)Cc4ccccn4
  OpenEye OEToolkits 1.5.0: CC(C)[C@@H](C(=O)N[C@@H](Cc1ccccc1)[C@@H]([C@H]([C@H](CC2CCCCC2)NC(=O)[C@H](C(C)C)NC(=O)N(C)Cc3ccccn3)O)O)NC(=O)N(C)Cc4ccccn4
• Formula: C44 H64 N8 O6
• Name: (2S,2'S)-N,N'-[(2S,3S,4S,5S)-1-CYCLOHEXYL-3,4-DIHYDROXY-6-PHENYLHEXANE-2,5-DIYL]BIS[3-METHYL-2-({[METHYL(PYRIDIN-2-YLMETHYL)AMINO]CARBONYL}AMINO)BUTANAMIDE]
• ChEMBL: CHEMBL407875
• ZINC: ZINC000095613632
• PDB chain: 2fle Chain B Residue 845

Receptor-Ligand Complex Structure

Structure summary

• PDB: 2fle Design, synthesis, evaluation, and crystallographic-based structural studies of HIV-1 protease inhibitors with reduced response to the V82A mutation.
• Resolution: 1.9 Å
• Binding residue (original residue number in PDB): R8 D25 G27 A28 D29 G48 G49 I50 P81 I84
• Binding residue (residue number reindexed from 1): R8 D25 G27 A28 D29 G48 G49 I50 P81 I84
• Annotation score: 1
• Binding affinity: MOAD: Ki=14nM
  PDBbind-CN: -logKd/Ki=7.85,Ki=14nM

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:2fle, PDBe:2fle, PDBj:2fle
• PDBsum: 2fle
• PubMed: 18215016
• UniProt: Q9J2R0