Structure of PDB 1htf Chain A Binding Site BS01

Receptor Information

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

PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGI
GGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF

Ligand information

• Ligand ID: G26
• InChI: InChI=1S/C32H38N4O4S/c1-32(2)28(30(40)34-25(21-37)18-22-12-6-3-7-13-22)36-31(41-32)27(29(39)33-20-24-16-10-5-11-17-24)35-26(38)19-23-14-8-4-9-15-23/h3-17,25,27-28,31,36-37H,18-21H2,1-2H3,(H,33,39)(H,34,40)(H,35,38)/t25-,27-,28+,31-/m1/s1
• InChIKey: USQYZVYUUXQZHL-IIHCQYLKSA-N
• SMILES:
  OpenEye OEToolkits 1.5.0: CC1(C(NC(S1)C(C(=O)NCc2ccccc2)NC(=O)Cc3ccccc3)C(=O)NC(Cc4ccccc4)CO)C
  OpenEye OEToolkits 1.5.0: CC1([C@@H](N[C@H](S1)[C@@H](C(=O)NCc2ccccc2)NC(=O)Cc3ccccc3)C(=O)N[C@H](Cc4ccccc4)CO)C
  CACTVS 3.341: CC1(C)S[C@@H](N[C@H]1C(=O)N[C@@H](CO)Cc2ccccc2)[C@H](NC(=O)Cc3ccccc3)C(=O)NCc4ccccc4
  ACDLabs 10.04: O=C(NC(C(=O)NCc1ccccc1)C2SC(C(N2)C(=O)NC(Cc3ccccc3)CO)(C)C)Cc4ccccc4
  CACTVS 3.341: CC1(C)S[CH](N[CH]1C(=O)N[CH](CO)Cc2ccccc2)[CH](NC(=O)Cc3ccccc3)C(=O)NCc4ccccc4
• Formula: C32 H38 N4 O4 S
• Name: 2-(BENZYLCARBAMOYL-PHENYLACETYLAMINO-METHYL)-5,5-DIMETHYL-THIAZOLIDINE-4-CARBOXYLIC ACID (HYDROXYMETHYL-2-PHENYLETHYL)AMIDE;
  GR126045
• ChEMBL: CHEMBL318814
• ZINC: ZINC000036139649
• PDB chain: 1htf Chain A Residue 100

Receptor-Ligand Complex Structure

Structure summary

• PDB: 1htf X-ray crystallographic studies of a series of penicillin-derived asymmetric inhibitors of HIV-1 protease.
• Resolution: 2.2 Å
• Binding residue (original residue number in PDB): D25 G27 A28 D29 D30 V32 G48
• Binding residue (residue number reindexed from 1): D25 G27 A28 D29 D30 V32 G48
• Annotation score: 1
• Binding affinity: MOAD: ic50=148nM
  PDBbind-CN: -logKd/Ki=6.83,IC50=148nM

Enzymatic activity

• Catalytic site (original residue number in PDB): D25 T26 G27
• Catalytic site (residue number reindexed from 1): D25 T26 G27
• Enzyme Commision number: 2.7.7.-
  2.7.7.49: RNA-directed DNA polymerase.
  2.7.7.7: DNA-directed DNA polymerase.
  3.1.-.-
  3.1.13.2: exoribonuclease H.
  3.1.26.13: retroviral ribonuclease H.
  3.4.23.16: HIV-1 retropepsin.

Gene Ontology

Molecular Function

• GO:0004190 aspartic-type endopeptidase activity

Biological Process

• GO:0006508 proteolysis

External links

• PDB: RCSB:1htf, PDBe:1htf, PDBj:1htf
• PDBsum: 1htf
• PubMed: 8031777
• UniProt: P03366|POL_HV1B1 Gag-Pol polyprotein (Gene Name=gag-pol)