Structure of PDB 1odx Chain B Binding Site BS01

Receptor Information
>1odx Chain B (length=99) Species: 11676 (Human immunodeficiency virus 1) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGI
GGFIKVRQYDQILIEICGHKTIGTVLVGPTPANIIGRNLLTQIGCTLNF
Ligand information
Ligand ID0E8
InChIInChI=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
InChIKeyKKRYDPVDJYCEER-QEGGNFSNSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0CC(C)(C)OC(=O)NC(Cc1ccccc1)C(CNCC(C(Cc2ccccc2)NC(=O)OC(C)(C)C)O)O
ACDLabs 12.01O=C(OC(C)(C)C)NC(Cc1ccccc1)C(O)CNCC(O)C(NC(=O)OC(C)(C)C)Cc2ccccc2
CACTVS 3.370CC(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 1.7.0CC(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 3.370CC(C)(C)OC(=O)N[CH](Cc1ccccc1)[CH](O)CNC[CH](O)[CH](Cc2ccccc2)NC(=O)OC(C)(C)C
FormulaC30 H45 N3 O6
Namedi-tert-butyl {iminobis[(2S,3S)-3-hydroxy-1-phenylbutane-4,2-diyl]}biscarbamate;
BMS-182193
ChEMBLCHEMBL47476
DrugBank
ZINCZINC000003943920
PDB chain1odx Chain A Residue 201 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1odx Structural Analysis of the Native and Drug-Resistant HIV-1 Proteinases Complexed with an Aminodiol Inhibitor
Resolution2.0 Å
Binding residue
(original residue number in PDB)		D25 G27 G48 P81
Binding residue
(residue number reindexed from 1)		D25 G27 G48 P81
Annotation score1
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

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Molecular Function
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Biological Process
External links
PDB RCSB:1odx, PDBe:1odx, PDBj:1odx
PDBsum1odx
PubMed
UniProtP04585|POL_HV1H2 Gag-Pol polyprotein (Gene Name=gag-pol)

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