Structure of PDB 5kao Chain A Binding Site BS01

Receptor Information
>5kao Chain A (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]
PQVTLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGI
GGFIKVRQYDQILIEIAGHKAIGTVLVGPTPVNIIGRNLLTQIGATLNF
Ligand information
Ligand IDG43
InChIInChI=1S/C29H39ClN2O9S/c1-18(2)15-32(42(35,36)21-8-6-20(37-3)7-9-21)16-25(33)24(14-19-5-10-26(38-4)23(30)13-19)31-29(34)41-27-17-40-28-22(27)11-12-39-28/h5-10,13,18,22,24-25,27-28,33H,11-12,14-17H2,1-4H3,(H,31,34)/t22-,24-,25+,27-,28+/m0/s1
InChIKeyFLSRFZYWTGMNQK-RQPPUJIYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.5CC(C)CN(C[C@H]([C@H](Cc1ccc(c(c1)Cl)OC)NC(=O)O[C@H]2CO[C@@H]3[C@H]2CCO3)O)S(=O)(=O)c4ccc(cc4)OC
CACTVS 3.385COc1ccc(cc1)[S](=O)(=O)N(CC(C)C)C[CH](O)[CH](Cc2ccc(OC)c(Cl)c2)NC(=O)O[CH]3CO[CH]4OCC[CH]34
CACTVS 3.385COc1ccc(cc1)[S](=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccc(OC)c(Cl)c2)NC(=O)O[C@H]3CO[C@H]4OCC[C@@H]34
OpenEye OEToolkits 2.0.5CC(C)CN(CC(C(Cc1ccc(c(c1)Cl)OC)NC(=O)OC2COC3C2CCO3)O)S(=O)(=O)c4ccc(cc4)OC
FormulaC29 H39 Cl N2 O9 S
Name
ChEMBL
DrugBank
ZINCZINC000584905554
PDB chain5kao Chain A Residue 500 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5kao A Modified P1 Moiety Enhances In Vitro Antiviral Activity against Various Multidrug-Resistant HIV-1 Variants and In Vitro Central Nervous System Penetration Properties of a Novel Nonpeptidic Protease Inhibitor, GRL-10413.
Resolution1.8 Å
Binding residue
(original residue number in PDB)		D25 G27 A28 D29 G48 I50
Binding residue
(residue number reindexed from 1)		D25 G27 A28 D29 G48 I50
Annotation score1
Enzymatic activity
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.
Gene Ontology
Molecular Function
GO:0004190 aspartic-type endopeptidase activity
Biological Process
GO:0006508 proteolysis

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Molecular Function
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Biological Process
External links
PDB RCSB:5kao, PDBe:5kao, PDBj:5kao
PDBsum5kao
PubMed27620483
UniProtP04585|POL_HV1H2 Gag-Pol polyprotein (Gene Name=gag-pol)

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