Structure of PDB 3vv7 Chain A Binding Site BS01

Receptor Information
>3vv7 Chain A (length=361) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GSFVEMVDNLRGKSGQGYYVEMTVGSPPQTLNILVDTGSSNFAVGAAPHP
FLHRYYQRQLSSTYRDLRKGVYVPYTQGKWEGELGTDLVSIPHGPNVTVR
ANIAAITESDKFFINGSNWEGILGLAYAEIARPDDSLEPFFDSLVKQTHV
PNLFSLQLCGSVGGSMIIGGIDHSLYTGSLWYTPIRREWYYEVIIVRVEI
NGQDLKMDCKEYNYDKSIVDSGTTNLRLPKKVFEAAVKSIKAASSTEFPD
GFWLGEQLVCWNIFPVISLYLMGEVTNQSFRITILPQQYLRPVDCYKFAI
SQSSTGTVMGAVIMEGFYVVFDRARKRIGFAVSACHVHDEFRTAAVEGPF
VTLDMEDCGYN
Ligand information
Ligand ID0B1
InChIInChI=1S/C21H21N3O2/c1-24-20(25)12-19(23-21(24)22)18-11-17(18)15-7-3-5-13(9-15)14-6-4-8-16(10-14)26-2/h3-10,12,17-18H,11H2,1-2H3,(H2,22,23)/t17-,18-/m0/s1
InChIKeyQECXNBWGUGUPSI-ROUUACIJSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6CN1C(=O)C=C(N=C1N)C2CC2c3cccc(c3)c4cccc(c4)OC
CACTVS 3.370COc1cccc(c1)c2cccc(c2)[CH]3C[CH]3C4=CC(=O)N(C)C(=N4)N
ACDLabs 12.01O=C1C=C(N=C(N)N1C)C4CC4c3cccc(c2cccc(OC)c2)c3
OpenEye OEToolkits 1.7.6CN1C(=O)C=C(N=C1N)[C@H]2C[C@H]2c3cccc(c3)c4cccc(c4)OC
CACTVS 3.370COc1cccc(c1)c2cccc(c2)[C@@H]3C[C@@H]3C4=CC(=O)N(C)C(=N4)N
FormulaC21 H21 N3 O2
Name2-amino-6-[(1S,2R)-2-(3'-methoxybiphenyl-3-yl)cyclopropyl]-3-methylpyrimidin-4(3H)-one
ChEMBLCHEMBL2169933
DrugBank
ZINCZINC000095557316
PDB chain3vv7 Chain A Residue 509 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3vv7 Conformational restriction approach to beta-secretase (BACE1) inhibitors: effect of a cyclopropane ring to induce an alternative binding mode.
Resolution2.1 Å
Binding residue
(original residue number in PDB)		G13 D32 Y71 F108 I118 D228 G230
Binding residue
(residue number reindexed from 1)		G17 D36 Y75 F112 I122 D220 G222
Annotation score1
Binding affinityMOAD: ic50=4.6uM
PDBbind-CN: -logKd/Ki=5.34,IC50=4.6uM
Enzymatic activity
Catalytic site (original residue number in PDB) D32 S35 N37 A39 Y71 D228 T231
Catalytic site (residue number reindexed from 1) D36 S39 N41 A43 Y75 D220 T223
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:3vv7, PDBe:3vv7, PDBj:3vv7
PDBsum3vv7
PubMed22998419
UniProtP56817|BACE1_HUMAN Beta-secretase 1 (Gene Name=BACE1)

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