Structure of PDB 7myr Chain B Binding Site BS01

Receptor Information
>7myr 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 IDZRD
InChIInChI=1S/C13H13FN6S2/c14-9-3-16-12(17-4-9)20-5-8-6-21-11(15)19-13(8,7-20)10-1-2-18-22-10/h1-4,8H,5-7H2,(H2,15,19)/t8-,13-/m0/s1
InChIKeyJTNSTOMSFFQQFP-SDBXPKJASA-N
SMILES
SoftwareSMILES
CACTVS 3.385NC1=N[C@]2(CN(C[C@H]2CS1)c3ncc(F)cn3)c4sncc4
OpenEye OEToolkits 2.0.7c1cnsc1[C@]23CN(C[C@H]2CSC(=N3)N)c4ncc(cn4)F
CACTVS 3.385NC1=N[C]2(CN(C[CH]2CS1)c3ncc(F)cn3)c4sncc4
OpenEye OEToolkits 2.0.7c1cnsc1C23CN(CC2CSC(=N3)N)c4ncc(cn4)F
ACDLabs 12.01Fc1cnc(nc1)N1CC2(N=C(N)SCC2C1)c1ccns1
FormulaC13 H13 F N6 S2
Name(4aR,7aR)-6-(5-fluoropyrimidin-2-yl)-7a-(1,2-thiazol-5-yl)-4,4a,5,6,7,7a-hexahydropyrrolo[3,4-d][1,3]thiazin-2-amine
ChEMBLCHEMBL3704998
DrugBank
ZINCZINC000169703444
PDB chain7myr Chain B Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7myr Discovery and Early Clinical Development of LY3202626, a Low-Dose, CNS-Penetrant BACE Inhibitor.
Resolution1.72 Å
Binding residue
(original residue number in PDB)		D32 S35 V69 Y71 F108 R128 D228
Binding residue
(residue number reindexed from 1)		D36 S39 V73 Y75 F112 R132 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:7myr, PDBe:7myr, PDBj:7myr
PDBsum7myr
PubMed34081466
UniProtP56817|BACE1_HUMAN Beta-secretase 1 (Gene Name=BACE1)

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