Structure of PDB 4bek Chain A Binding Site BS01

Receptor Information
>4bek Chain A (length=371) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RGSFVEMVDNLRGKSGQGYYVEMTVGSPPQTLNILVDTGSSNFAVGAAPH
PFLHRYYQRQLSSTYRDLRKGVYVPYTQGKWEGELGTDLVSIPHGPNVTV
RANIAAITESDKFFINGSNWEGILGLAYAEIARPDDSLEPFFDSLVKQTH
VPNLFSLQLCGSVGGSMIIGGIDHSLYTGSLWYTPIRREWYYEVIIVRVE
INGQDLKMDCKEYNYDKSIVDSGTTNLRLPKKVFEAAVASIKAASSTEKF
PDGFWLGEQLVCWQAGTTPWNIFPVISLYLMGEVTNQSFRITILPQQYLR
PVEDCYKFAISQSSTGTVMGAVIMEGFYVVFDRARKRIGFAVSACHVHDE
FRTAAVEGPFVTLDMEDCGYN
Ligand information
Ligand IDXK0
InChIInChI=1S/C12H16N2OS/c1-12(7-8-16-11(13)14-12)9-3-5-10(15-2)6-4-9/h3-6H,7-8H2,1-2H3,(H2,13,14)/t12-/m0/s1
InChIKeyVKHSIJFRPDEMHV-LBPRGKRZSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.9.2CC1(CCSC(=N1)N)c2ccc(cc2)OC
CACTVS 3.385COc1ccc(cc1)[C]2(C)CCSC(=N2)N
CACTVS 3.385COc1ccc(cc1)[C@]2(C)CCSC(=N2)N
OpenEye OEToolkits 1.9.2C[C@]1(CCSC(=N1)N)c2ccc(cc2)OC
ACDLabs 12.01N1=C(SCCC1(c2ccc(OC)cc2)C)N
FormulaC12 H16 N2 O S
Name(4S)-4-(4-methoxyphenyl)-4-methyl-5,6-dihydro-1,3-thiazin-2-amine
ChEMBL
DrugBank
ZINCZINC000039221106
PDB chain4bek Chain A Residue 1447 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4bek Bace1 Inhibitors: A Head Group Scan on a Series of Amides.
Resolution2.39 Å
Binding residue
(original residue number in PDB)		D93 Y132 D289
Binding residue
(residue number reindexed from 1)		D37 Y76 D221
Annotation score1
Binding affinityMOAD: ic50=41.2uM
PDBbind-CN: -logKd/Ki=4.39,IC50=41.2uM
Enzymatic activity
Catalytic site (original residue number in PDB) D93 S96 N98 A100 Y132 D289 T292
Catalytic site (residue number reindexed from 1) D37 S40 N42 A44 Y76 D221 T224
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:4bek, PDBe:4bek, PDBj:4bek
PDBsum4bek
PubMed23735744
UniProtP56817|BACE1_HUMAN Beta-secretase 1 (Gene Name=BACE1)

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