Structure of PDB 4fsl Chain E Binding Site BS01

Receptor Information
>4fsl Chain E (length=387) 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
TILPQQYLRPVEDVATSQDDCYKFAISQSSTGTVMGAVIMEGFYVVFDRA
RKRIGFAVSACHVHDEFRTAAVEGPFVTLDMEDCGYN
Ligand information
Ligand ID0VB
InChIInChI=1S/C23H24ClN5O3S/c1-12-9-15(10-18(24)20(12)27-14(3)30)11-26-23(25)28-22(31)19-13(2)33-29-21(19)16-5-7-17(32-4)8-6-16/h5-10H,11H2,1-4H3,(H,27,30)(H3,25,26,28,31)
InChIKeyMQPJKTGBSCCWTI-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6Cc1cc(cc(c1NC(=O)C)Cl)CNC(=N)NC(=O)c2c(snc2c3ccc(cc3)OC)C
OpenEye OEToolkits 1.7.6[H]/N=C(\NCc1cc(c(c(c1)Cl)NC(=O)C)C)/NC(=O)c2c(snc2c3ccc(cc3)OC)C
ACDLabs 12.01O=C(Nc1c(cc(cc1Cl)CNC(=[N@H])NC(=O)c3c(snc3c2ccc(OC)cc2)C)C)C
CACTVS 3.370COc1ccc(cc1)c2nsc(C)c2C(=O)NC(=N)NCc3cc(C)c(NC(C)=O)c(Cl)c3
FormulaC23 H24 Cl N5 O3 S
NameN-{N-[4-(acetylamino)-3-chloro-5-methylbenzyl]carbamimidoyl}-3-(4-methoxyphenyl)-5-methyl-1,2-thiazole-4-carboxamide
ChEMBLCHEMBL2178181
DrugBank
ZINCZINC000043151686
PDB chain4fsl Chain E Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4fsl Acyl Guanidine Inhibitors of beta-Secretase (BACE-1): Optimization of a Micromolar Hit to a Nanomolar Lead via Iterative Solid- and Solution-Phase Library Synthesis
Resolution2.5 Å
Binding residue
(original residue number in PDB)		D80 Y119 Q121 G122 K155 F156 I158 W163 D276 G278 T279 R283 T377 V380
Binding residue
(residue number reindexed from 1)		D34 Y73 Q75 G76 K109 F110 I112 W117 D230 G232 T233 R237 T331 V334
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:4fsl, PDBe:4fsl, PDBj:4fsl
PDBsum4fsl
PubMed23030502
UniProtP56817|BACE1_HUMAN Beta-secretase 1 (Gene Name=BACE1)

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