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Receptor Information

>1ebz 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

BEC

InChI

InChI=1S/C35H43N3O8/c1-21(2)27(33(42)36-3)37-34(43)31(45-19-22-12-6-4-7-13-22)29(40)30(41)32(46-20-23-14-8-5-9-15-23)35(44)38-28-25-17-11-10-16-24(25)18-26(28)39/h4-17,21,26-32,39-41H,18-20H2,1-3H3,(H,36,42)(H,37,43)(H,38,44)/t26-,27+,28+,29-,30-,31-,32-/m1/s1

InChIKey

VZNNJZGVQVNHCM-CDNLURBZSA-N

SMILES

Software	SMILES
CACTVS 3.341	CNC(=O)[CH](NC(=O)[CH](OCc1ccccc1)[CH](O)[CH](O)[CH](OCc2ccccc2)C(=O)N[CH]3[CH](O)Cc4ccccc34)C(C)C
OpenEye OEToolkits 1.5.0	CC(C)[C@@H](C(=O)NC)NC(=O)[C@@H]([C@@H]([C@H]([C@H](C(=O)N[C@H]1c2ccccc2C[C@H]1O)OCc3ccccc3)O)O)OCc4ccccc4
ACDLabs 10.04	O=C(NC)C(NC(=O)C(OCc1ccccc1)C(O)C(O)C(OCc2ccccc2)C(=O)NC4c3ccccc3CC4O)C(C)C
OpenEye OEToolkits 1.5.0	CC(C)C(C(=O)NC)NC(=O)C(C(C(C(C(=O)NC1c2ccccc2CC1O)OCc3ccccc3)O)O)OCc4ccccc4
CACTVS 3.341	CNC(=O)[C@@H](NC(=O)[C@H](OCc1ccccc1)[C@H](O)[C@@H](O)[C@@H](OCc2ccccc2)C(=O)N[C@@H]3[C@H](O)Cc4ccccc34)C(C)C

Formula

C35 H43 N3 O8

Name

[5-(2-HYDROXY-INDAN-1-YLCARBAMOYL)-3,4-DIHYDROXY-2,5-[DIBENZYL-OXY]-PENTANOYL]-VALINYL-AMIDO-METHANE;
INHIBITOR BEA388

PDB chain

1ebz Chain B 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	1ebz Optimization of P1-P3 groups in symmetric and asymmetric HIV-1 protease inhibitors
Resolution	2.01 Å
Binding residue (original residue number in PDB)	R8 D25 G27 A28 D29 G48 G49 V82
Binding residue (residue number reindexed from 1)	R8 D25 G27 A28 D29 G48 G49 V82
Annotation score	1
Binding affinity	PDBbind-CN: -logKd/Ki=9.40,Ki=0.40nM

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

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Structure of PDB 1ebz Chain A Binding Site BS01