Structure of PDB 7myi Chain B Binding Site BS01

Receptor Information
>7myi Chain B (length=389) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GSFVEMVDNLRGKSGQGYYVEMTVGSPPQTLNILVDTGSSNFAVGAAPHP
FLHRYYQRQLSSTYRDLRKGVYVPYTQGKWEGELGTDLVSIPHGPNVTVR
ANIAAITESDKFFINGSNWEGILGLAYAEIARPDDSLEPFFDSLVKQTHV
PNLFSLQLCGAGFPLNQSEVLASVGGSMIIGGIDHSLYTGSLWYTPIRRE
WYYEVIIVRVEINGQDLKMDCKEYNYDKSIVDSGTTNLRLPKKVFEAAVK
SIKAASSTEKFPDGFWLGEQLVCWQAGTTPWNIFPVISLYLMGEVTNQSF
RITILPQQYLRPVEDVATSQDDCYKFAISQSSTGTVMGAVIMEGFYVVFD
RARKRIGFAVSACHVHDEFRTAAVEGPFVTLDMEDCGYN
Ligand information
Ligand IDZQS
InChIInChI=1S/C14H15N5S2/c15-12-18-14(11-3-1-6-20-11)9-19(7-10(14)8-21-12)13-16-4-2-5-17-13/h1-6,10H,7-9H2,(H2,15,18)/t10-,14-/m0/s1
InChIKeyGFWNXZDRVLVYFN-HZMBPMFUSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01NC1=NC2(CN(CC2CS1)c1ncccn1)c1cccs1
OpenEye OEToolkits 2.0.7c1cc(sc1)C23CN(CC2CSC(=N3)N)c4ncccn4
CACTVS 3.385NC1=N[C@]2(CN(C[C@H]2CS1)c3ncccn3)c4sccc4
CACTVS 3.385NC1=N[C]2(CN(C[CH]2CS1)c3ncccn3)c4sccc4
OpenEye OEToolkits 2.0.7c1cc(sc1)[C@]23CN(C[C@H]2CSC(=N3)N)c4ncccn4
FormulaC14 H15 N5 S2
Name(4aR,7aR)-6-(pyrimidin-2-yl)-7a-(thiophen-2-yl)-4,4a,5,6,7,7a-hexahydropyrrolo[3,4-d][1,3]thiazin-2-amine
ChEMBLCHEMBL5095827
DrugBank
ZINC
PDB chain7myi Chain B Residue 401 [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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PDB7myi Discovery and Early Clinical Development of LY3202626, a Low-Dose, CNS-Penetrant BACE Inhibitor.
Resolution1.25 Å
Binding residue
(original residue number in PDB)		L30 D32 S35 V69 Y71 F108 I118 D228
Binding residue
(residue number reindexed from 1)		L34 D36 S39 V73 Y75 F112 I122 D232
Annotation score1
Enzymatic activity
Enzyme Commision number 3.4.23.46: memapsin 2.
Gene Ontology
Molecular Function
GO:0004190 aspartic-type endopeptidase activity
Biological Process
GO:0006508 proteolysis
Cellular Component
GO:0016020 membrane

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:7myi, PDBe:7myi, PDBj:7myi
PDBsum7myi
PubMed34081466
UniProtP56817|BACE1_HUMAN Beta-secretase 1 (Gene Name=BACE1)

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