Structure of PDB 1xl5 Chain B Binding Site BS01

Receptor Information

>1xl5 Chain B (length=99) Species: 11676 (Human immunodeficiency virus 1)

PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGI
GGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF

Ligand information

• Ligand ID: 190
• InChI: InChI=1S/C31H37BrFNO5S/c1-20(2)15-27(40(37,38)26-13-11-25(33)12-14-26)18-29(35)28(17-23-9-6-10-24(32)16-23)34-30(36)19-39-31-21(3)7-5-8-22(31)4/h5-14,16,20,27-29,35H,15,17-19H2,1-4H3,(H,34,36)/t27-,28-,29+/m0/s1
• InChIKey: RVHWPGAHEOLZNT-YTCPBCGMSA-N
• SMILES:
  CACTVS 3.341: CC(C)C[CH](C[CH](O)[CH](Cc1cccc(Br)c1)NC(=O)COc2c(C)cccc2C)[S](=O)(=O)c3ccc(F)cc3
  OpenEye OEToolkits 1.5.0: Cc1cccc(c1OCC(=O)NC(Cc2cccc(c2)Br)C(CC(CC(C)C)S(=O)(=O)c3ccc(cc3)F)O)C
  OpenEye OEToolkits 1.5.0: Cc1cccc(c1OCC(=O)N[C@@H](Cc2cccc(c2)Br)[C@@H](C[C@H](CC(C)C)S(=O)(=O)c3ccc(cc3)F)O)C
  CACTVS 3.341: CC(C)C[C@@H](C[C@@H](O)[C@H](Cc1cccc(Br)c1)NC(=O)COc2c(C)cccc2C)[S](=O)(=O)c3ccc(F)cc3
  ACDLabs 10.04: Brc1cc(ccc1)CC(NC(=O)COc2c(cccc2C)C)C(O)CC(CC(C)C)S(=O)(=O)c3ccc(F)cc3
• Formula: C31 H37 Br F N O5 S
• Name: N-{(1S)-1-(3-BROMOBENZYL)-4-[(4-BROMOPHENYL)SULFONYL]-6-METHYL-2-OXOHEPTYL}-2-(2,6-DIMETHYLPHENOXY)ACETAMIDE
• ChEMBL: CHEMBL371457
• ZINC: ZINC000024698834
• PDB chain: 1xl5 Chain B Residue 1001

Receptor-Ligand Complex Structure

Structure summary

• PDB: 1xl5 An Old Target Revisited: Two New Privileged Skeletons and an Unexpected Binding Mode For HIV-Protease Inhibitors
• Resolution: 1.73 Å
• Binding residue (original residue number in PDB): D25 G27 A28 D29 D30 I47 G48 G49 I50
• Binding residue (residue number reindexed from 1): D25 G27 A28 D29 D30 I47 G48 G49 I50
• Annotation score: 1
• Binding affinity: MOAD: Ki=45nM

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:1xl5, PDBe:1xl5, PDBj:1xl5
• PDBsum: 1xl5
• PubMed: 15822136
• UniProt: P03367|POL_HV1BR Gag-Pol polyprotein (Gene Name=gag-pol)