Structure of PDB 3s7l Chain A Binding Site BS01

Receptor Information
>3s7l Chain A (length=369) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SFVEMVDNLRGKSGQGYYVEMTVGSPPQTLNILVDTGSSNFAVGAAPHPF
LHRYYQRQLSSTYRDLRKGVYVPYTQGKWEGELGTDLVSIPHGPNVTVRA
NIAAITESDKFFINGSNWEGILGLAYAEIARPDDSLEPFFDSLVKQTHVP
NLFSLQLCGAEVLASVGGSMIIGGIDHSLYTGSLWYTPIRREWYYEVIIV
RVEINGQDLKMDCKEYNYDKSIVDSGTTNLRLPKKVFEAAVKSIKAASST
EKFPDGFWLGEQLVCWQAGTTPWNIFPVISLYLMGEVTNQSFRITILPQQ
YLRPVDCYKFAISQSSTGTVMGAVIMEGFYVVFDRARKRIGFAVSACHVH
DEFRTAAVEGPFVTLDCGY
Ligand information
Ligand ID591
InChIInChI=1S/C19H19N7O/c1-3-26-11-16(10-23-26)19(17(27)25(2)18(20)24-19)15-6-4-5-13(7-15)14-8-21-12-22-9-14/h4-12H,3H2,1-2H3,(H2,20,24)/t19-/m0/s1
InChIKeyDNDFMOOQRXKYQL-IBGZPJMESA-N
SMILES
SoftwareSMILES
CACTVS 3.370CCn1cc(cn1)[C]2(N=C(N)N(C)C2=O)c3cccc(c3)c4cncnc4
CACTVS 3.370CCn1cc(cn1)[C@@]2(N=C(N)N(C)C2=O)c3cccc(c3)c4cncnc4
ACDLabs 12.01O=C4N(C(=NC4(c1cn(nc1)CC)c3cccc(c2cncnc2)c3)N)C
OpenEye OEToolkits 1.7.2CCn1cc(cn1)C2(C(=O)N(C(=N2)N)C)c3cccc(c3)c4cncnc4
OpenEye OEToolkits 1.7.2CCn1cc(cn1)[C@]2(C(=O)N(C(=N2)N)C)c3cccc(c3)c4cncnc4
FormulaC19 H19 N7 O
Name(5S)-2-amino-5-(1-ethyl-1H-pyrazol-4-yl)-3-methyl-5-[3-(pyrimidin-5-yl)phenyl]-3,5-dihydro-4H-imidazol-4-one;
WAY-256591
ChEMBL
DrugBank
ZINCZINC000072181808
PDB chain3s7l Chain A Residue 1 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3s7l New pyrazolyl and thienyl aminohydantoins as potent BACE1 inhibitors: Exploring the S2' region.
Resolution2.162 Å
Binding residue
(original residue number in PDB)		G73 Q74 G75 D94 S97 V131 Y133 Q135 F170 I172 I180 D290 G292
Binding residue
(residue number reindexed from 1)		G14 Q15 G16 D35 S38 V72 Y74 Q76 F111 I113 I121 D224 G226
Annotation score1
Binding affinityMOAD: ic50=0.08uM
PDBbind-CN: -logKd/Ki=7.10,IC50=0.08uM
BindingDB: IC50=80nM,EC50=1700nM
Enzymatic activity
Catalytic site (original residue number in PDB) D94 S97 N99 A101 Y133 D290 T293
Catalytic site (residue number reindexed from 1) D35 S38 N40 A42 Y74 D224 T227
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:3s7l, PDBe:3s7l, PDBj:3s7l
PDBsum3s7l
PubMed21835615
UniProtP56817|BACE1_HUMAN Beta-secretase 1 (Gene Name=BACE1)

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