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Receptor Information

>1qbu 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]

PQVTLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGI
GGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGATLNF

Ligand ID

846

InChI

InChI=1S/C34H36N4O4S/c39-30-28(19-23-8-3-1-4-9-23)37(21-25-14-15-25)34(42)38(29(31(30)40)20-24-10-5-2-6-11-24)22-26-12-7-13-27(18-26)32(41)36-33-35-16-17-43-33/h1-13,16-18,25,28-31,39-40H,14-15,19-22H2,(H,35,36,41)/t28-,29-,30+,31+/m1/s1

InChIKey

HFLCERPZYCWLSZ-VKONIRKNSA-N

SMILES

Software	SMILES
CACTVS 3.341	O[CH]1[CH](O)[CH](Cc2ccccc2)N(Cc3cccc(c3)C(=O)Nc4sccn4)C(=O)N(CC5CC5)[CH]1Cc6ccccc6
OpenEye OEToolkits 1.5.0	c1ccc(cc1)C[C@@H]2[C@@H]([C@H]([C@H](N(C(=O)N2Cc3cccc(c3)C(=O)Nc4nccs4)CC5CC5)Cc6ccccc6)O)O
ACDLabs 10.04	O=C(c1cccc(c1)CN4C(=O)N(CC2CC2)C(Cc3ccccc3)C(O)C(O)C4Cc5ccccc5)Nc6nccs6
OpenEye OEToolkits 1.5.0	c1ccc(cc1)CC2C(C(C(N(C(=O)N2Cc3cccc(c3)C(=O)Nc4nccs4)CC5CC5)Cc6ccccc6)O)O
CACTVS 3.341	O[C@@H]1[C@@H](O)[C@@H](Cc2ccccc2)N(Cc3cccc(c3)C(=O)Nc4sccn4)C(=O)N(CC5CC5)[C@@H]1Cc6ccccc6

Formula

C34 H36 N4 O4 S

Name

[4R--(1ALPHA,5ALPHA,7BETA)]-3-[(CYCLOPROPHYLMETHYL)HEXAHYDRO-5,6-DIHYDROXY-2-OXO-4,7-BIS(PHENYLMETHYL)-1H-1,3-DIAZEPIN] METHYL-2-THIAZOLYLBENZAMIDE;
INHIBITOR Q8467 OF DUPONT MERCK

PDB chain

1qbu Chain B Residue 300 [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	1qbu Cyclic urea amides: HIV-1 protease inhibitors with low nanomolar potency against both wild type and protease inhibitor resistant mutants of HIV.
Resolution	1.8 Å
Binding residue (original residue number in PDB)	D25 G27 A28 D29 D30 G48 V82
Binding residue (residue number reindexed from 1)	D25 G27 A28 D29 D30 G48 V82
Annotation score	1
Binding affinity	PDBbind-CN: -logKd/Ki=10.24,Ki=0.058nM

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.

	Molecular Function
GO:0004190	aspartic-type endopeptidase activity

	Biological Process
GO:0006508	proteolysis

PDB	RCSB:1qbu, PDBe:1qbu, PDBj:1qbu
PDBsum	1qbu
PubMed	9003516
UniProt	P04585\|POL_HV1H2 Gag-Pol polyprotein (Gene Name=gag-pol)

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Structure of PDB 1qbu Chain A Binding Site BS01