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Receptor Information

>3gi4 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]

PQITLWKRPLVTIRIGGQLKEALLDTGADDTVLEEMNLPGKWKPKMIGGI
GGFIKVRQYDQIPIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF

Ligand ID

K60

InChI

InChI=1S/C32H34F3N3O8S/c1-20(2)16-37(47(42,43)24-11-12-27-28(15-24)45-19-44-27)17-26(39)25(13-21-7-4-3-5-8-21)36-30(40)29-18-38(31(41)46-29)23-10-6-9-22(14-23)32(33,34)35/h3-12,14-15,20,25-26,29,39H,13,16-19H2,1-2H3,(H,36,40)/t25-,26+,29-/m0/s1

InChIKey

IAINWMUGEQGIGE-HFASVGIHSA-N

SMILES

Software	SMILES
OpenEye OEToolkits 1.5.0	CC(C)C[N@@](C[C@H]([C@H](Cc1ccccc1)NC(=O)[C@@H]2CN(C(=O)O2)c3cccc(c3)C(F)(F)F)O)S(=O)(=O)c4ccc5c(c4)OCO5
CACTVS 3.341	CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H]2CN(C(=O)O2)c3cccc(c3)C(F)(F)F)[S](=O)(=O)c4ccc5OCOc5c4
CACTVS 3.341	CC(C)CN(C[CH](O)[CH](Cc1ccccc1)NC(=O)[CH]2CN(C(=O)O2)c3cccc(c3)C(F)(F)F)[S](=O)(=O)c4ccc5OCOc5c4
OpenEye OEToolkits 1.5.0	CC(C)CN(CC(C(Cc1ccccc1)NC(=O)C2CN(C(=O)O2)c3cccc(c3)C(F)(F)F)O)S(=O)(=O)c4ccc5c(c4)OCO5
ACDLabs 10.04	FC(F)(F)c1cc(ccc1)N5C(=O)OC(C(=O)NC(Cc2ccccc2)C(O)CN(CC(C)C)S(=O)(=O)c3ccc4OCOc4c3)C5

Formula

C32 H34 F3 N3 O8 S

Name

5S)-N-[(1S,2R)-3-[(1,3-Benzodioxol-5-ylsulfonyl)(2-methylpropyl)amino]-2-hydroxy-1-(phenylmethyl)propyl]-2-oxo-3-[3-(tr ifluoromethyl)phenyl]-5-oxazolidinecarboxamide;
(5S)-N-{(1S,2R)-3-[(1,3-benzodioxol-5-ylsulfonyl)(2-methylpropyl)amino]-1-benzyl-2-hydroxypropyl}-2-oxo-3-[3-(trifluoro methyl)phenyl]-1,3-oxazolidine-5-carboxamide

PDB chain

3gi4 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	3gi4 Evaluating the substrate-envelope hypothesis: structural analysis of novel HIV-1 protease inhibitors designed to be robust against drug resistance.
Resolution	1.85 Å
Binding residue (original residue number in PDB)	R8 D25 A28 D30 P81 V82
Binding residue (residue number reindexed from 1)	R8 D25 A28 D30 P81 V82
Annotation score	1
Binding affinity	PDBbind-CN: -logKd/Ki=10.80,Ki=16pM

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:3gi4, PDBe:3gi4, PDBj:3gi4
PDBsum	3gi4
PubMed	20237088
UniProt	P03369\|POL_HV1A2 Gag-Pol polyprotein (Gene Name=gag-pol)

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Structure of PDB 3gi4 Chain B Binding Site BS01