Structure of PDB 5ivs Chain A Binding Site BS01

Receptor Information
>5ivs 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]
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGI
GGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF
Ligand information
Ligand ID6EF
InChIInChI=1S/C38H42N4O6/c1-46-38(45)42-35(34(29-16-7-3-8-17-29)30-18-9-4-10-19-30)36(43)41-33-20-12-11-15-28(33)21-22-32-24-39-31(25-47-32)26-48-37(44)40-23-27-13-5-2-6-14-27/h2-20,31-32,34-35,39H,21-26H2,1H3,(H,40,44)(H,41,43)(H,42,45)/t31-,32+,35-/m0/s1
InChIKeyMYPZZBCHYVILMP-UKAHRKLESA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.4COC(=O)NC(C(c1ccccc1)c2ccccc2)C(=O)Nc3ccccc3CCC4CNC(CO4)COC(=O)NCc5ccccc5
CACTVS 3.385COC(=O)N[CH](C(c1ccccc1)c2ccccc2)C(=O)Nc3ccccc3CC[CH]4CN[CH](CO4)COC(=O)NCc5ccccc5
ACDLabs 12.01C(OC)(NC(C(=O)Nc3c(CCC1CNC(CO1)COC(=O)NCc2ccccc2)cccc3)C(c4ccccc4)c5ccccc5)=O
CACTVS 3.385
OpenEye OEToolkits 2.0.4		COC(=O)N[C@@H](C(c1ccccc1)c2ccccc2)C(=O)Nc3ccccc3CC[C@@H]4CN[C@@H](CO4)COC(=O)NCc5ccccc5
FormulaC38 H42 N4 O6
NameN-(2-{2-[(2R,5S)-5-{[(benzylcarbamoyl)oxy]methyl}morpholin-2-yl]ethyl}phenyl)-Nalpha-(methoxycarbonyl)-beta-phenyl-L-phenylalaninamide
ChEMBLCHEMBL3827353
DrugBank
ZINCZINC000584904748
PDB chain5ivs Chain B Residue 101 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB5ivs Discovery of MK-8718, an HIV Protease Inhibitor Containing a Novel Morpholine Aspartate Binding Group.
Resolution1.46 Å
Binding residue
(original residue number in PDB)		D25 G27 D29 D30 V32 G48 G49 I50
Binding residue
(residue number reindexed from 1)		D25 G27 D29 D30 V32 G48 G49 I50
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=8.21,IC50=6.1nM
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 ?
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:5ivs, PDBe:5ivs, PDBj:5ivs
PDBsum5ivs
PubMed27437081
UniProtQ77VV3

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