Structure of PDB 1odx Chain A Binding Site BS01

Receptor Information

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

PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGI
GGFIKVRQYDQILIEICGHKTIGTVLVGPTPANIIGRNLLTQIGCTLNF

Ligand information

• Ligand ID: 0E8
• InChI: InChI=1S/C30H45N3O6/c1-29(2,3)38-27(36)32-23(17-21-13-9-7-10-14-21)25(34)19-31-20-26(35)24(18-22-15-11-8-12-16-22)33-28(37)39-30(4,5)6/h7-16,23-26,31,34-35H,17-20H2,1-6H3,(H,32,36)(H,33,37)/t23-,24-,25+,26+/m0/s1
• InChIKey: KKRYDPVDJYCEER-QEGGNFSNSA-N
• SMILES:
  OpenEye OEToolkits 1.7.0: CC(C)(C)OC(=O)NC(Cc1ccccc1)C(CNCC(C(Cc2ccccc2)NC(=O)OC(C)(C)C)O)O
  ACDLabs 12.01: O=C(OC(C)(C)C)NC(Cc1ccccc1)C(O)CNCC(O)C(NC(=O)OC(C)(C)C)Cc2ccccc2
  CACTVS 3.370: CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNC[C@@H](O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C
  OpenEye OEToolkits 1.7.0: CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](CNC[C@H]([C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)O)O
  CACTVS 3.370: CC(C)(C)OC(=O)N[CH](Cc1ccccc1)[CH](O)CNC[CH](O)[CH](Cc2ccccc2)NC(=O)OC(C)(C)C
• Formula: C30 H45 N3 O6
• Name: di-tert-butyl {iminobis[(2S,3S)-3-hydroxy-1-phenylbutane-4,2-diyl]}biscarbamate;
  BMS-182193
• ChEMBL: CHEMBL47476
• ZINC: ZINC000003943920
• PDB chain: 1odx Chain A Residue 201

Receptor-Ligand Complex Structure

Structure summary

• PDB: 1odx Structural Analysis of the Native and Drug-Resistant HIV-1 Proteinases Complexed with an Aminodiol Inhibitor
• Resolution: 2.0 Å
• Binding residue (original residue number in PDB): R8 D25 G27 G48 G49 P81
• Binding residue (residue number reindexed from 1): R8 D25 G27 G48 G49 P81
• Annotation score: 1

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:1odx, PDBe:1odx, PDBj:1odx
• PDBsum: 1odx
• UniProt: P04585|POL_HV1H2 Gag-Pol polyprotein (Gene Name=gag-pol)