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Receptor Information

>3lzv Chain A (length=99) Species: 11685 (HIV-1 M:B_ARV2/SF2) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

PQITLWKRPLVTIRIGGQLKEALLDTGADNTVLEEMNLPGKWKPKMIGGI
GGFIKVRQYDQIPVEICGHKAIGTVLVGPTPVNIIGRDLLTQIGCTLNF

Ligand ID

017

InChI

InChI=1S/C27H37N3O7S/c1-18(2)15-30(38(33,34)21-10-8-20(28)9-11-21)16-24(31)23(14-19-6-4-3-5-7-19)29-27(32)37-25-17-36-26-22(25)12-13-35-26/h3-11,18,22-26,31H,12-17,28H2,1-2H3,(H,29,32)/t22-,23-,24+,25-,26+/m0/s1

InChIKey

CJBJHOAVZSMMDJ-HEXNFIEUSA-N

SMILES

Software	SMILES
OpenEye OEToolkits 1.7.0	CC(C)CN(CC(C(Cc1ccccc1)NC(=O)OC2COC3C2CCO3)O)S(=O)(=O)c4ccc(cc4)N
ACDLabs 12.01	O=S(=O)(c1ccc(N)cc1)N(CC(C)C)CC(O)C(NC(=O)OC2COC3OCCC23)Cc4ccccc4
CACTVS 3.370	CC(C)CN(C[CH](O)[CH](Cc1ccccc1)NC(=O)O[CH]2CO[CH]3OCC[CH]23)[S](=O)(=O)c4ccc(N)cc4
OpenEye OEToolkits 1.7.0	CC(C)C[N@@](C[C@H]([C@H](Cc1ccccc1)NC(=O)O[C@H]2CO[C@@H]3[C@H]2CCO3)O)S(=O)(=O)c4ccc(cc4)N
CACTVS 3.370	CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]2CO[C@H]3OCC[C@@H]23)[S](=O)(=O)c4ccc(N)cc4

Formula

C27 H37 N3 O7 S

Name

(3R,3AS,6AR)-HEXAHYDROFURO[2,3-B]FURAN-3-YL(1S,2R)-3-[[(4-AMINOPHENYL)SULFONYL](ISOBUTYL)AMINO]-1-BENZYL-2-HYDROXYPROPYLCARBAMATE;
Darunavir;
TMC114;
UIC-94017

PDB chain

3lzv Chain A Residue 200 [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	3lzv The Effect of Clade-Specific Sequence Polymorphisms on HIV-1 Protease Activity and Inhibitor Resistance Pathways.
Resolution	2.15 Å
Binding residue (original residue number in PDB)	D25 G27 A28 D29 N30 I47 G48 I50
Binding residue (residue number reindexed from 1)	D25 G27 A28 D29 N30 I47 G48 I50
Annotation score	1
Binding affinity	MOAD: Kd=0.026nM PDBbind-CN: -logKd/Ki=10.59,Kd=0.026nM

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:3lzv, PDBe:3lzv, PDBj:3lzv
PDBsum	3lzv
PubMed	20660190
UniProt	P03369\|POL_HV1A2 Gag-Pol polyprotein (Gene Name=gag-pol)

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Structure of PDB 3lzv Chain A Binding Site BS01