Structure of PDB 6uvp Chain B Binding Site BS03

Receptor Information
>6uvp Chain B (length=385) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
FVEMVDNLRGKSGQGYYVEMTVGSPPQTLNILVDTGSSNFAVGAAPHPFL
HRYYQRQLSSTYRDLRKGVYVPYTQGKWEGELGTDLVSIPHGPNVTVRAN
IAAITESDKFFINGSNWEGILGLAYAEIARPDDSLEPFFDSLVKQTHVPN
LFSLQLCGAGFPLNQSEVLASVGGSMIIGGIDHSLYTGSLWYTPIRREWY
YEVIIVRVEINGQDLKMDCKEYNYDKSIVDSGTTNLRLPKKVFEAAVKSI
KAASSTEKFPDGFWLGEQLVCWQAGTTPWNIFPVISLYLMGEVTNQSFRI
TILPQQYLRPVEDVSQDDCYKFAISQSSTGTVMGAVIMEGFYVVFDRARK
RIGFAVSACHVHDEFRTAAVEGPFVTLDMEDCGYN
Ligand information
Ligand IDQJJ
InChIInChI=1S/C15H17FN4O2S/c16-9-1-2-11(18-4-9)13(21)19-12-3-10(12)15-7-22-5-8(15)6-23-14(17)20-15/h1-2,4,8,10,12H,3,5-7H2,(H2,17,20)(H,19,21)/t8-,10-,12-,15-/m0/s1
InChIKeyOWWIYTVWTQBRDL-FGAILIKWSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc(ncc1F)C(=O)N[C@H]2C[C@@H]2[C@]34COC[C@H]3CSC(=N4)N
CACTVS 3.385NC1=N[C@]2(COC[C@H]2CS1)[C@H]3C[C@@H]3NC(=O)c4ccc(F)cn4
ACDLabs 12.01C(NC1CC1C32N=C(N)SCC2COC3)(=O)c4ccc(cn4)F
OpenEye OEToolkits 2.0.7c1cc(ncc1F)C(=O)NC2CC2C34COCC3CSC(=N4)N
CACTVS 3.385NC1=N[C]2(COC[CH]2CS1)[CH]3C[CH]3NC(=O)c4ccc(F)cn4
FormulaC15 H17 F N4 O2 S
NameN-{(1S,2S)-2-[(4aS,7aR)-2-amino-4a,5-dihydro-4H-furo[3,4-d][1,3]thiazin-7a(7H)-yl]cyclopropyl}-5-fluoropyridine-2-carboxamide
ChEMBLCHEMBL4637568
DrugBank
ZINC
PDB chain6uvp Chain B Residue 403 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6uvp Preparation and biological evaluation of BACE1 inhibitors: Leveraging trans-cyclopropyl moieties as ligand efficient conformational constraints.
Resolution1.56 Å
Binding residue
(original residue number in PDB)		S164 E165
Binding residue
(residue number reindexed from 1)		S166 E167
Annotation score1
Binding affinityBindingDB: IC50=>100000nM
Enzymatic activity
Catalytic site (original residue number in PDB) D32 S35 N37 A39 Y71 D228 T231
Catalytic site (residue number reindexed from 1) D34 S37 N39 A41 Y73 D230 T233
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:6uvp, PDBe:6uvp, PDBj:6uvp
PDBsum6uvp
PubMed31786008
UniProtP56817|BACE1_HUMAN Beta-secretase 1 (Gene Name=BACE1)

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