Structure of PDB 2q11 Chain B Binding Site BS01

Receptor Information
>2q11 Chain B (length=388) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SFVEMVDNLRGKSGQGYYVEMTVGSPPQTLNILVDTGSSNFAVGAAPHPF
LHRYYQRQLSSTYRDLRKGVYVPYTQGKWEGELGTDLVSIPHGPQVTVRA
NIAAITESDKFFIQGSNWEGILGLAYAEIARPDDSLEPFFDSLVKQTHVP
NLFSLQLCGAGFPLQQSEVLASVGGSMIIGGIDHSLYTGSLWYTPIRREW
YYEVIIVRVEINGQDLKMDCKEYNYDKSIVDSGTTNLRLPKKVFEAAVKS
IKAASSTEKFPDGFWLGEQLVCWQAGTTPWNIFPVISLYLMGEVTQQSFR
ITILPQQYLRPVEDVATSQDDCYKFAISQSSTGTVMGAVIMEGFYVVFDR
ARKRIGFAVSACHVHDEFRTAAVEGPFVTLDMEDCGYN
Ligand information
Ligand IDXX4
InChIInChI=1S/C25H30N4O2/c1-28(21-10-6-3-7-11-21)23(30)14-15-29-17-20-16-19(12-13-22(20)27-25(29)26)24(31)18-8-4-2-5-9-18/h2,4-5,8-9,12-13,16,21H,3,6-7,10-11,14-15,17H2,1H3,(H2,26,27)
InChIKeyKTRFBFMYAJOXLG-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341
OpenEye OEToolkits 1.5.0		CN(C1CCCCC1)C(=O)CCN2Cc3cc(ccc3N=C2N)C(=O)c4ccccc4
ACDLabs 10.04O=C(c2ccc1N=C(N(Cc1c2)CCC(=O)N(C)C3CCCCC3)N)c4ccccc4
FormulaC25 H30 N4 O2
Name3-(2-AMINO-6-BENZOYLQUINAZOLIN-3(4H)-YL)-N-CYCLOHEXYL-N-METHYLPROPANAMIDE
ChEMBLCHEMBL244342
DrugBankDB08749
ZINCZINC000010339589
PDB chain2q11 Chain B Residue 502 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2q11 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)		D32 G34 Y71 G74 K75 W76 K107 F108 W115 I118 D228 G230 T231
Binding residue
(residue number reindexed from 1)		D35 G37 Y74 G77 K78 W79 K110 F111 W118 I121 D231 G233 T234
Annotation score1
Binding affinityMOAD: Ki=900nM
BindingDB: Ki=900nM
Enzymatic activity
Catalytic site (original residue number in PDB) D32 S35 N37 A39 Y71 D228 T231
Catalytic site (residue number reindexed from 1) D35 S38 N40 A42 Y74 D231 T234
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:2q11, PDBe:2q11, PDBj:2q11
PDBsum2q11
PubMed17685503
UniProtP56817|BACE1_HUMAN Beta-secretase 1 (Gene Name=BACE1)

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