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Receptor Information

>1yt9 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 ID

OIS

InChI

InChI=1S/C34H46N6O6S2/c1-23(2)19-39(48(45,46)29-13-11-27(12-14-29)18-35-44)21-31(41)30(17-26-9-7-6-8-10-26)37-33(42)32(24(3)4)40-16-15-38(34(40)43)20-28-22-47-25(5)36-28/h6-14,18,22-24,30-32,41,44H,15-17,19-21H2,1-5H3,(H,37,42)/b35-18+/t30-,31+,32-/m0/s1

InChIKey

PJLSJXTZOMOVBI-KKWNBLJUSA-N

SMILES

Software	SMILES
OpenEye OEToolkits 1.5.0	Cc1nc(cs1)CN2CCN(C2=O)[C@@H](C(C)C)C(=O)N[C@@H](Cc3ccccc3)[C@@H](C[N@](CC(C)C)S(=O)(=O)c4ccc(cc4)\C=N\O)O
CACTVS 3.341	CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](C(C)C)N2CCN(Cc3csc(C)n3)C2=O)[S](=O)(=O)c4ccc(cc4)/C=N/O
ACDLabs 10.04	O=S(=O)(c1ccc(\C=N\O)cc1)N(CC(C)C)CC(O)C(NC(=O)C(N2C(=O)N(CC2)Cc3nc(sc3)C)C(C)C)Cc4ccccc4
OpenEye OEToolkits 1.5.0	Cc1nc(cs1)CN2CCN(C2=O)C(C(C)C)C(=O)NC(Cc3ccccc3)C(CN(CC(C)C)S(=O)(=O)c4ccc(cc4)C=NO)O
CACTVS 3.341	CC(C)CN(C[CH](O)[CH](Cc1ccccc1)NC(=O)[CH](C(C)C)N2CCN(Cc3csc(C)n3)C2=O)[S](=O)(=O)c4ccc(cc4)C=NO

Formula

C34 H46 N6 O6 S2

Name

(S)-N-((2S,3R)-3-HYDROXY-4-(4-((E)-(HYDROXYIMINO)METHYL)-N-ISOBUTYLPHENYLSULFONAMIDO)-1-PHENYLBUTAN-2-YL)-3-METHYL-2-(3 -((2-METHYLTHIAZOL-4-YL)METHYL)-2-OXOIMIDAZOLIDIN-1-YL)BUTANAMIDE;
OXIMINOARYLSULFONAMIDE

PDB chain

1yt9 Chain A Residue 1000 [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	1yt9 Oximinoarylsulfonamides as potent HIV protease inhibitors.
Resolution	3.0 Å
Binding residue (original residue number in PDB)	D25 G27 A28 D29 G48 G49 I84
Binding residue (residue number reindexed from 1)	D25 G27 A28 D29 G48 G49 I84
Annotation score	1
Binding affinity	PDBbind-CN: -logKd/Ki=8.30,IC50=0.005uM

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:1yt9, PDBe:1yt9, PDBj:1yt9
PDBsum	1yt9
PubMed	15837308
UniProt	P03366\|POL_HV1B1 Gag-Pol polyprotein (Gene Name=gag-pol)

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Structure of PDB 1yt9 Chain B Binding Site BS01