Structure of PDB 7myu Chain A Binding Site BS01

Receptor Information
>7myu Chain A (length=390) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RGSFVEMVDNLRGKSGQGYYVEMTVGSPPQTLNILVDTGSSNFAVGAAPH
PFLHRYYQRQLSSTYRDLRKGVYVPYTQGKWEGELGTDLVSIPHGPNVTV
RANIAAITESDKFFINGSNWEGILGLAYAEIARPDDSLEPFFDSLVKQTH
VPNLFSLQLCGAGFPLNQSEVLASVGGSMIIGGIDHSLYTGSLWYTPIRR
EWYYEVIIVRVEINGQDLKMDCKEYNYDKSIVDSGTTNLRLPKKVFEAAV
KSIKAASSTEKFPDGFWLGEQLVCWQAGTTPWNIFPVISLYLMGEVTNQS
FRITILPQQYLRPVEDVATSQDDCYKFAISQSSTGTVMGAVIMEGFYVVF
DRARKRIGFAVSACHVHDEFRTAAVEGPFVTLDMEDCGYN
Ligand information
Ligand IDZR7
InChIInChI=1S/C22H20F2N8O2S/c1-34-18-8-26-17(7-27-18)19(33)30-14-2-3-16(24)15(4-14)22-11-32(21-28-5-13(23)6-29-21)9-12(22)10-35-20(25)31-22/h2-8,12H,9-11H2,1H3,(H2,25,31)(H,30,33)/t12-,22-/m0/s1
InChIKeyVQSRKMNBWMHJKY-YTEVENLXSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7COc1cnc(cn1)C(=O)Nc2ccc(c(c2)C34CN(CC3CSC(=N4)N)c5ncc(cn5)F)F
CACTVS 3.385COc1cnc(cn1)C(=O)Nc2ccc(F)c(c2)[C]34CN(C[CH]3CSC(=N4)N)c5ncc(F)cn5
ACDLabs 12.01COc1ncc(nc1)C(=O)Nc1cc(c(F)cc1)C12N=C(N)SCC2CN(C1)c1ncc(F)cn1
OpenEye OEToolkits 2.0.7COc1cnc(cn1)C(=O)Nc2ccc(c(c2)[C@]34CN(C[C@H]3CSC(=N4)N)c5ncc(cn5)F)F
CACTVS 3.385COc1cnc(cn1)C(=O)Nc2ccc(F)c(c2)[C@]34CN(C[C@H]3CSC(=N4)N)c5ncc(F)cn5
FormulaC22 H20 F2 N8 O2 S
NameN-{3-[(4aR,7aS)-2-amino-6-(5-fluoropyrimidin-2-yl)-4a,5,6,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-7a(4H)-yl]-4-fluorophenyl}-5-methoxypyrazine-2-carboxamide
ChEMBLCHEMBL4452566
DrugBank
ZINC
PDB chain7myu Chain A Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7myu Discovery and Early Clinical Development of LY3202626, a Low-Dose, CNS-Penetrant BACE Inhibitor.
Resolution1.94 Å
Binding residue
(original residue number in PDB)		S10 G11 Q12 G13 Y14 L30 D32 S35 V69 Y71 F108 R128 D228 G230 T232
Binding residue
(residue number reindexed from 1)		S15 G16 Q17 G18 Y19 L35 D37 S40 V74 Y76 F113 R133 D233 G235 T237
Annotation score1
Binding affinityBindingDB: IC50=0.615nM
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:7myu, PDBe:7myu, PDBj:7myu
PDBsum7myu
PubMed34081466
UniProtP56817|BACE1_HUMAN Beta-secretase 1 (Gene Name=BACE1)

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