Structure of PDB 5aha Chain B Binding Site BS01

Receptor Information

>5aha Chain B (length=99) Species: 11683 (Human immunodeficiency virus type 1 (Z2/CDC-Z34 ISOLATE))

PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGI
GGFIKVRQYDQIPIEICGHKAIGTVLVGPTPTNVIGRNLLTQIGCTLNF

Ligand information

• Ligand ID: ZLP
• InChI: InChI=1S/C32H44N4O10S/c1-20(2)16-36(47(39,40)22-10-11-23-26(15-22)45-31(33-3)34-23)17-25(37)24(14-21-8-6-5-7-9-21)35-32(38)46-28-19-44-30-29(28)27(18-43-30)42-13-12-41-4/h5-11,15,20,24-25,27-30,37H,12-14,16-19H2,1-4H3,(H,33,34)(H,35,38)/t24-,25+,27-,28-,29-,30+/m0/s1
• InChIKey: RAYAFQVLXHNDSC-CFUDKJTHSA-N
• SMILES:
  OpenEye OEToolkits 1.7.6: CC(C)CN(C[C@H]([C@H](Cc1ccccc1)NC(=O)O[C@H]2CO[C@@H]3[C@H]2[C@H](CO3)OCCOC)O)S(=O)(=O)c4ccc5c(c4)O/C(=N\C)/N5
  ACDLabs 12.01: O=S(=O)(c2cc1O\C(=N/C)Nc1cc2)N(CC(C)C)CC(O)C(NC(=O)OC3C4C(OCCOC)COC4OC3)Cc5ccccc5
  OpenEye OEToolkits 1.7.6: CC(C)CN(CC(C(Cc1ccccc1)NC(=O)OC2COC3C2C(CO3)OCCOC)O)S(=O)(=O)c4ccc5c(c4)OC(=NC)N5
  CACTVS 3.385: COCCO[C@H]1CO[C@@H]2OC[C@H](OC(=O)N[C@@H](Cc3ccccc3)[C@H](O)CN(CC(C)C)[S](=O)(=O)c4ccc5NC(Oc5c4)=NC)[C@H]12
  CACTVS 3.385: COCCO[CH]1CO[CH]2OC[CH](OC(=O)N[CH](Cc3ccccc3)[CH](O)CN(CC(C)C)[S](=O)(=O)c4ccc5NC(Oc5c4)=NC)[CH]12
• Formula: C32 H44 N4 O10 S
• Name: (3R,3aS,4R,6aR)-4-(2-methoxyethoxy)hexahydrofuro[2,3-b]furan-3-yl {(2S,3R)-3-hydroxy-4-[{[(2Z)-2-(methylimino)-2,3-dihydro-1,3-benzoxazol-6-yl]sulfonyl}(2-methylpropyl)amino]-1-phenylbutan-2-yl}carbamate
• ChEMBL: CHEMBL2041942
• ZINC: ZINC000084654577
• PDB chain: 5aha Chain A Residue 1101

Receptor-Ligand Complex Structure

Structure summary

• PDB: 5aha Disubstituted Bis-Thf Moieties as New P2 Ligands in Non-Peptidal HIV-1 Protease Inhibitors (II).
• Resolution: 1.35 Å
• Binding residue (original residue number in PDB): D125 G127 A128 D130 I147 P181 T182
• Binding residue (residue number reindexed from 1): D25 G27 A28 D30 I47 P81 T82
• Annotation score: 1

Enzymatic activity

• Catalytic site (original residue number in PDB): D125 T126 G127
• 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:5aha, PDBe:5aha, PDBj:5aha
• PDBsum: 5aha
• PubMed: 25897791
• UniProt: P03366|POL_HV1B1 Gag-Pol polyprotein (Gene Name=gag-pol)