Structure of PDB 2q15 Chain A Binding Site BS01

Receptor Information
>2q15 Chain A (length=385) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EMVDNLRGKSGQGYYVEMTVGSPPQTLNILVDTGSSNFAVGAAPHPFLHR
YYQRQLSSTYRDLRKGVYVPYTQGKWEGELGTDLVSIPHGPQVTVRANIA
AITESDKFFIQGSNWEGILGLAYAEIARPDDSLEPFFDSLVKQTHVPNLF
SLQLCGAGFPLQQSEVLASVGGSMIIGGIDHSLYTGSLWYTPIRREWYYE
VIIVRVEINGQDLKMDCKEYNYDKSIVDSGTTNLRLPKKVFEAAVKSIKA
ASSTEKFPDGFWLGEQLVCWQAGTTPWNIFPVISLYLMGEVTQQSFRITI
LPQQYLRPVEDVATSQDDCYKFAISQSSTGTVMGAVIMEGFYVVFDRARK
RIGFAVSACHVHDEFRTAAVEGPFVTLDMEDCGYN
Ligand information
Ligand ID3MR
InChIInChI=1S/C31H42N4O2/c1-34(25-13-7-3-8-14-25)30(36)20-19-29(23-11-5-2-6-12-23)35-22-24-21-27(17-18-28(24)33-31(35)32)37-26-15-9-4-10-16-26/h4,9-10,15-18,21,23,25,29H,2-3,5-8,11-14,19-20,22H2,1H3,(H2,32,33)/t29-/m0/s1
InChIKeyJKQCQYBXDQPJNC-LJAQVGFWSA-N
SMILES
SoftwareSMILES
CACTVS 3.341CN(C1CCCCC1)C(=O)CC[CH](C2CCCCC2)N3Cc4cc(Oc5ccccc5)ccc4N=C3N
CACTVS 3.341CN(C1CCCCC1)C(=O)CC[C@@H](C2CCCCC2)N3Cc4cc(Oc5ccccc5)ccc4N=C3N
OpenEye OEToolkits 1.5.0CN(C1CCCCC1)C(=O)CC[C@@H](C2CCCCC2)N3Cc4cc(ccc4N=C3N)Oc5ccccc5
OpenEye OEToolkits 1.5.0CN(C1CCCCC1)C(=O)CCC(C2CCCCC2)N3Cc4cc(ccc4N=C3N)Oc5ccccc5
ACDLabs 10.04O=C(N(C)C1CCCCC1)CCC(N4C(=Nc3ccc(Oc2ccccc2)cc3C4)N)C5CCCCC5
FormulaC31 H42 N4 O2
Name(4S)-4-(2-AMINO-6-PHENOXYQUINAZOLIN-3(4H)-YL)-N,4-DICYCLOHEXYL-N-METHYLBUTANAMIDE
ChEMBLCHEMBL244347
DrugBank
ZINC
PDB chain2q15 Chain A Residue 386 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2q15 2-Amino-3,4-dihydroquinazolines as inhibitors of BACE-1 (beta-Site APP cleaving enzyme): Use of structure based design to convert a micromolar hit into a nanomolar lead.
Resolution2.4 Å
Binding residue
(original residue number in PDB)		L30 D32 V69 Y71 K75 I118 D228 R235
Binding residue
(residue number reindexed from 1)		L30 D32 V69 Y71 K75 I118 D228 R235
Annotation score1
Binding affinityMOAD: Ki=11nM
PDBbind-CN: -logKd/Ki=7.96,Ki=11nM
BindingDB: Ki=8nM
Enzymatic activity
Catalytic site (original residue number in PDB) D32 S35 N37 A39 Y71 D228 T231
Catalytic site (residue number reindexed from 1) D32 S35 N37 A39 Y71 D228 T231
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:2q15, PDBe:2q15, PDBj:2q15
PDBsum2q15
PubMed17685503
UniProtP56817|BACE1_HUMAN Beta-secretase 1 (Gene Name=BACE1)

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