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Receptor Information

>1ebw Chain A (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 ID

BEI

InChI

InChI=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

InChIKey

GLKONBHDVMFJNJ-XAOMMOPXSA-N

SMILES

Software	SMILES
OpenEye OEToolkits 1.5.0	CC[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 10.04	O=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 3.341	CC[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 1.5.0	CCC(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 3.341	CC[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

Formula

C34 H50 N4 O8

Name

N,N-[2,5-O-[DIBENZYL]-GLUCARYL]-DI-[ISOLEUCYL-AMIDO-METHANE];
INHIBITOR BEA322

PDB chain

1ebw Chain A Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure

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Structure summary

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PDB	1ebw Optimization of P1-P3 groups in symmetric and asymmetric HIV-1 protease inhibitors
Resolution	1.81 Å
Binding residue (original residue number in PDB)	D25 G27 A28 D29 G48 G49 I50 V82 I84
Binding residue (residue number reindexed from 1)	D25 G27 A28 D29 G48 G49 I50 V82 I84
Annotation score	1
Binding affinity	MOAD: Ki=0.9nM PDBbind-CN: -logKd/Ki=9.05,Ki=0.90nM

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.

	Molecular Function
GO:0004190	aspartic-type endopeptidase activity

	Biological Process
GO:0006508	proteolysis

PDB	RCSB:1ebw, PDBe:1ebw, PDBj:1ebw
PDBsum	1ebw
PubMed	12694187
UniProt	P03366\|POL_HV1B1 Gag-Pol polyprotein (Gene Name=gag-pol)

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Structure of PDB 1ebw Chain A Binding Site BS01