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Receptor Information

>3ekx 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]

PQITLWKRPLVTIRIGGQLKEALLDTGADDTVLEEMNLPGKWKPKMIGGI
GGFIKVRQYDQIPIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF

Ligand ID

1UN

InChI

InChI=1S/C32H45N3O4S/c1-21-25(15-10-16-28(21)36)30(38)33-26(20-40-24-13-6-5-7-14-24)29(37)19-35-18-23-12-9-8-11-22(23)17-27(35)31(39)34-32(2,3)4/h5-7,10,13-16,22-23,26-27,29,36-37H,8-9,11-12,17-20H2,1-4H3,(H,33,38)(H,34,39)/t22-,23+,26-,27-,29+/m0/s1

InChIKey

QAGYKUNXZHXKMR-HKWSIXNMSA-N

SMILES

Software	SMILES
CACTVS 3.341	Cc1c(O)cccc1C(=O)N[CH](CSc2ccccc2)[CH](O)CN3C[CH]4CCCC[CH]4C[CH]3C(=O)NC(C)(C)C
CACTVS 3.341	Cc1c(O)cccc1C(=O)N[C@@H](CSc2ccccc2)[C@H](O)CN3C[C@H]4CCCC[C@H]4C[C@H]3C(=O)NC(C)(C)C
ACDLabs 10.04	O=C(c1cccc(O)c1C)NC(CSc2ccccc2)C(O)CN4C(C(=O)NC(C)(C)C)CC3CCCCC3C4
OpenEye OEToolkits 1.5.0	Cc1c(cccc1O)C(=O)NC(CSc2ccccc2)C(CN3CC4CCCCC4CC3C(=O)NC(C)(C)C)O
OpenEye OEToolkits 1.5.0	Cc1c(cccc1O)C(=O)N[C@@H](CSc2ccccc2)[C@@H](C[N@@]3C[C@H]4CCCC[C@H]4C[C@H]3C(=O)NC(C)(C)C)O

Formula

C32 H45 N3 O4 S

Name

2-[2-HYDROXY-3-(3-HYDROXY-2-METHYL-BENZOYLAMINO)-4-PHENYL SULFANYL-BUTYL]-DECAHYDRO-ISOQUINOLINE-3-CARBOXYLIC ACID TERT-BUTYLAMIDE;
NELFINAVIR MESYLATE AG1343

PDB chain

3ekx Chain B Residue 201 [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	3ekx Extreme Entropy-Enthalpy Compensation in a Drug-Resistant Variant of HIV-1 Protease.
Resolution	1.97 Å
Binding residue (original residue number in PDB)	D25 G27 D30 G49 I84
Binding residue (residue number reindexed from 1)	D25 G27 D30 G49 I84
Annotation score	1
Binding affinity	PDBbind-CN: -logKd/Ki=9.41,Kd=0.39nM

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:3ekx, PDBe:3ekx, PDBj:3ekx
PDBsum	3ekx
PubMed	22712830
UniProt	P03369\|POL_HV1A2 Gag-Pol polyprotein (Gene Name=gag-pol)

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Structure of PDB 3ekx Chain A Binding Site BS01