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Receptor Information

>3nls Chain A (length=99) Species: 11686 (Human immunodeficiency virus type 1 (BRU ISOLATE)) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

PQITLWKRPLVTIKIGGQLKEALLDTGADDTVIEEMSLPGRWKPKMIGGI
GGFIKVRQYDQIIIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF

Ligand ID

016

InChI

InChI=1S/C35H41N3O6S/c1-21-11-10-12-22(2)31(21)44-19-28(40)36-26(17-23-13-6-5-7-14-23)30(41)34(43)38-20-45-35(3,4)32(38)33(42)37-29-25-16-9-8-15-24(25)18-27(29)39/h5-16,26-27,29-30,32,39,41H,17-20H2,1-4H3,(H,36,40)(H,37,42)/t26-,27+,29-,30+,32+/m0/s1

InChIKey

KKTYZYHUPKXLPL-IUHSWKRHSA-N

SMILES

Software	SMILES
OpenEye OEToolkits 1.7.0	Cc1cccc(c1OCC(=O)N[C@@H](Cc2ccccc2)[C@H](C(=O)N3CSC([C@H]3C(=O)N[C@H]4c5ccccc5C[C@H]4O)(C)C)O)C
ACDLabs 12.01	O=C(NC2c1ccccc1CC2O)C5N(C(=O)C(O)C(NC(=O)COc3c(cccc3C)C)Cc4ccccc4)CSC5(C)C
CACTVS 3.370	Cc1cccc(C)c1OCC(=O)N[CH](Cc2ccccc2)[CH](O)C(=O)N3CSC(C)(C)[CH]3C(=O)N[CH]4[CH](O)Cc5ccccc45
CACTVS 3.370	Cc1cccc(C)c1OCC(=O)N[C@@H](Cc2ccccc2)[C@@H](O)C(=O)N3CSC(C)(C)[C@H]3C(=O)N[C@@H]4[C@H](O)Cc5ccccc45
OpenEye OEToolkits 1.7.0	Cc1cccc(c1OCC(=O)NC(Cc2ccccc2)C(C(=O)N3CSC(C3C(=O)NC4c5ccccc5CC4O)(C)C)O)C

Formula

C35 H41 N3 O6 S

Name

(4R)-3-[(2R,3S)-3-{[(2,6-dimethylphenoxy)acetyl]amino}-2-hydroxy-4-phenylbutanoyl]-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H- inden-1-yl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide;
KNI-10772

PDB chain

3nls Chain B Residue 100 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure

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PDB	3nls Crystal Structure of HIV-1 Protease in Complex with KNI-10772
Resolution	1.7 Å
Binding residue (original residue number in PDB)	D25 G27 A28 D29 D30 V32 I47 G48 I50 P81
Binding residue (residue number reindexed from 1)	D25 G27 A28 D29 D30 V32 I47 G48 I50 P81
Annotation score	1

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:3nls, PDBe:3nls, PDBj:3nls
PDBsum	3nls
PubMed
UniProt	P03367\|POL_HV1BR Gag-Pol polyprotein (Gene Name=gag-pol)

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Structure of PDB 3nls Chain A Binding Site BS01