Structure of PDB 5ah6 Chain B Binding Site BS01

Receptor Information

>5ah6 Chain B (length=99) Species: 11683 (Human immunodeficiency virus type 1 (Z2/CDC-Z34 ISOLATE))

PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGI
GGFIKVRQYDQIPIEICGHKAIGTVLVGPTPTNVIGRNLLTQIGCTLNF

Ligand information

• Ligand ID: C7U
• InChI: InChI=1S/C29H37ClN4O8S/c1-17(2)13-34(43(37,38)19-9-10-21-24(12-19)41-28(31-3)32-21)14-23(35)22(11-18-7-5-4-6-8-18)33-29(36)42-25-16-40-27-26(25)20(30)15-39-27/h4-10,12,17,20,22-23,25-27,35H,11,13-16H2,1-3H3,(H,31,32)(H,33,36)/t20-,22-,23+,25-,26-,27+/m0/s1
• InChIKey: NMOHOBUCXYUGEV-UUVBTYKWSA-N
• SMILES:
  CACTVS 3.385: CNc1oc2cc(ccc2n1)[S](=O)(=O)N(CC(C)C)C[CH](O)[CH](Cc3ccccc3)NC(=O)O[CH]4CO[CH]5OC[CH](Cl)[CH]45
  CACTVS 3.385: CNc1oc2cc(ccc2n1)[S](=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc3ccccc3)NC(=O)O[C@H]4CO[C@H]5OC[C@H](Cl)[C@@H]45
  OpenEye OEToolkits 1.7.6: CC(C)CN(CC(C(Cc1ccccc1)NC(=O)OC2COC3C2C(CO3)Cl)O)S(=O)(=O)c4ccc5c(c4)oc(n5)NC
  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)Cl)O)S(=O)(=O)c4ccc5c(c4)oc(n5)NC
  ACDLabs 12.01: O=S(=O)(c2cc1oc(nc1cc2)NC)N(CC(C)C)CC(O)C(NC(=O)OC3C4C(Cl)COC4OC3)Cc5ccccc5
• Formula: C29 H37 Cl N4 O8 S
• Name: (3R,3aS,4R,6aS)-4-chlorohexahydrofuro[2,3-b]furan-3-yl {(2S,3R)-3-hydroxy-4-[{[2-(methylamino)-1,3-benzoxazol-6-yl]sulfonyl}(2-methylpropyl)amino]-1-phenylbutan-2-yl}carbamate
• ChEMBL: CHEMBL3426615
• ZINC: ZINC000230458804
• PDB chain: 5ah6 Chain A Residue 1101

Receptor-Ligand Complex Structure

Structure summary

• PDB: 5ah6 Disubstituted Bis-Thf Moieties as New P2 Ligands in Non-Peptidal HIV-1 Protease Inhibitors (II).
• Resolution: 1.5 Å
• Binding residue (original residue number in PDB): D125 G127 A128 D130 P181 T182
• Binding residue (residue number reindexed from 1): D25 G27 A28 D30 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:5ah6, PDBe:5ah6, PDBj:5ah6
• PDBsum: 5ah6
• PubMed: 25897791
• UniProt: P03366|POL_HV1B1 Gag-Pol polyprotein (Gene Name=gag-pol)