Structure of PDB 1ebw Chain B Binding Site BS01

Receptor Information
>1ebw 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
GGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF
Ligand information
Ligand IDBEI
InChIInChI=1S/C34H50N4O8/c1-7-21(3)25(31(41)35-5)37-33(43)29(45-19-23-15-11-9-12-16-23)27(39)28(40)30(46-20-24-17-13-10-14-18-24)34(44)38-26(22(4)8-2)32(42)36-6/h9-18,21-22,25-30,39-40H,7-8,19-20H2,1-6H3,(H,35,41)(H,36,42)(H,37,43)(H,38,44)/t21-,22-,25-,26-,27+,28+,29+,30+/m0/s1
InChIKeyGLKONBHDVMFJNJ-XAOMMOPXSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC[C@H](C)[C@@H](C(=O)NC)NC(=O)[C@@H]([C@@H]([C@H]([C@H](C(=O)N[C@@H]([C@@H](C)CC)C(=O)NC)OCc1ccccc1)O)O)OCc2ccccc2
ACDLabs 10.04O=C(NC)C(NC(=O)C(OCc1ccccc1)C(O)C(O)C(OCc2ccccc2)C(=O)NC(C(=O)NC)C(C)CC)C(C)CC
CACTVS 3.341CC[CH](C)[CH](NC(=O)[CH](OCc1ccccc1)[CH](O)[CH](O)[CH](OCc2ccccc2)C(=O)N[CH]([CH](C)CC)C(=O)NC)C(=O)NC
OpenEye OEToolkits 1.5.0CCC(C)C(C(=O)NC)NC(=O)C(C(C(C(C(=O)NC(C(C)CC)C(=O)NC)OCc1ccccc1)O)O)OCc2ccccc2
CACTVS 3.341CC[C@H](C)[C@H](NC(=O)[C@H](OCc1ccccc1)[C@H](O)[C@@H](O)[C@@H](OCc2ccccc2)C(=O)N[C@@H]([C@@H](C)CC)C(=O)NC)C(=O)NC
FormulaC34 H50 N4 O8
NameN,N-[2,5-O-[DIBENZYL]-GLUCARYL]-DI-[ISOLEUCYL-AMIDO-METHANE];
INHIBITOR BEA322
ChEMBL
DrugBankDB03908
ZINCZINC000024495494
PDB chain1ebw Chain A Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB1ebw Optimization of P1-P3 groups in symmetric and asymmetric HIV-1 protease inhibitors
Resolution1.81 Å
Binding residue
(original residue number in PDB)		D125 G127 A128 D129 G148 P181 V182
Binding residue
(residue number reindexed from 1)		D25 G27 A28 D29 G48 P81 V82
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=9.05,Ki=0.90nM
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

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Molecular Function
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Biological Process
External links
PDB RCSB:1ebw, PDBe:1ebw, PDBj:1ebw
PDBsum1ebw
PubMed12694187
UniProtP03366|POL_HV1B1 Gag-Pol polyprotein (Gene Name=gag-pol)

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