Structure of PDB 1c70 Chain B Binding Site BS01

Receptor Information

>1c70 Chain B (length=99) Species: 11676 (Human immunodeficiency virus 1)

PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGI
GGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF

Ligand information

• Ligand ID: L75
• InChI: InChI=1S/C39H48N4O5/c1-39(2,3)41-38(47)33-25-42(24-31-21-28-14-8-10-16-35(28)48-31)17-18-43(33)23-30(44)20-29(19-26-11-5-4-6-12-26)37(46)40-36-32-15-9-7-13-27(32)22-34(36)45/h4-16,21,29-30,33-34,36,44-45H,17-20,22-25H2,1-3H3,(H,40,46)(H,41,47)/t29-,30+,33+,34-,36+/m1/s1
• InChIKey: AOMZDQMIOCTPQP-QHQMVRJISA-N
• SMILES:
  CACTVS 3.341: CC(C)(C)NC(=O)[C@@H]1CN(CCN1C[C@@H](O)C[C@@H](Cc2ccccc2)C(=O)N[C@@H]3[C@H](O)Cc4ccccc34)Cc5oc6ccccc6c5
  OpenEye OEToolkits 1.5.0: CC(C)(C)NC(=O)C1CN(CCN1CC(CC(Cc2ccccc2)C(=O)NC3c4ccccc4CC3O)O)Cc5cc6ccccc6o5
  CACTVS 3.341: CC(C)(C)NC(=O)[CH]1CN(CCN1C[CH](O)C[CH](Cc2ccccc2)C(=O)N[CH]3[CH](O)Cc4ccccc34)Cc5oc6ccccc6c5
  OpenEye OEToolkits 1.5.0: CC(C)(C)NC(=O)[C@@H]1C[N@@](CC[N@]1C[C@H](C[C@@H](Cc2ccccc2)C(=O)N[C@H]3c4ccccc4C[C@H]3O)O)Cc5cc6ccccc6o5
  ACDLabs 10.04: O=C(NC2c1ccccc1CC2O)C(Cc3ccccc3)CC(O)CN4C(C(=O)NC(C)(C)C)CN(CC4)Cc6oc5ccccc5c6
• Formula: C39 H48 N4 O5
• Name: N-[2(R)-HYDROXY-1(S)-INDANYL]-2(R)-PHENYLMETHYL-4(S)-HYDROXY-5-[4-[2-BENZOFURANYLMETHYL]-2(S)-[TERT-BUTYLAMINOCARBONYL]-PIPERAZINYL]-PENTANEAMIDE;
  L-756,423
• ChEMBL: CHEMBL1233940
• ZINC: ZINC000024447427
• PDB chain: 1c70 Chain B Residue 423

Receptor-Ligand Complex Structure

Structure summary

• PDB: 1c70 An alternate binding site for the P1-P3 group of a class of potent HIV-1 protease inhibitors as a result of concerted structural change in the 80s loop of the protease.
• Resolution: 2.5 Å
• Binding residue (original residue number in PDB): D225 G227 A228 D229 D230 V232 G248 G249 T280 P281
• Binding residue (residue number reindexed from 1): D25 G27 A28 D29 D30 V32 G48 G49 T80 P81
• Annotation score: 1
• Binding affinity: MOAD: Ki=0.05nM
  PDBbind-CN: -logKd/Ki=10.30,Ki=0.05nM

Enzymatic activity

• Catalytic site (original residue number in PDB): D225 T226 G227
• Catalytic site (residue number reindexed from 1): D25 T26 G27
• Enzyme Commision number: 3.4.23.-

Gene Ontology

Molecular Function

• GO:0004190 aspartic-type endopeptidase activity

Biological Process

• GO:0006508 proteolysis

External links

• PDB: RCSB:1c70, PDBe:1c70, PDBj:1c70
• PDBsum: 1c70
• PubMed: 10739910
• UniProt: O92103