Structure of PDB 6uvp Chain A Binding Site BS01

Receptor Information
>6uvp Chain A (length=391) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RRGSFVEMVDNLRGKSGQGYYVEMTVGSPPQTLNILVDTGSSNFAVGAAP
HPFLHRYYQRQLSSTYRDLRKGVYVPYTQGKWEGELGTDLVSIPHGPNVT
VRANIAAITESDKFFINGSNWEGILGLAYAEIARPDDSLEPFFDSLVKQT
HVPNLFSLQLCGAGFPLNQSEVLASVGGSMIIGGIDHSLYTGSLWYTPIR
REWYYEVIIVRVEINGQDLKMDCKEYNYDKSIVDSGTTNLRLPKKVFEAA
VKSIKAASSTEKFPDGFWLGEQLVCWQAGTTPWNIFPVISLYLMGEVTNQ
SFRITILPQQYLRPVEDVATSQDDCYKFAISQSSTGTVMGAVIMEGFYVV
FDRARKRIGFAVSACHVHDEFRTAAVEGPFVTLDMEDCGYN
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 A 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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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)		S10 G11 Q12 G13 D32 Y71 I118 D228 G230 T232
Binding residue
(residue number reindexed from 1)		S16 G17 Q18 G19 D38 Y77 I124 D234 G236 T238
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=4.00,IC50>100uM
BindingDB: 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) D38 S41 N43 A45 Y77 D234 T237
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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