Structure of PDB 4b1e Chain A Binding Site BS01

Receptor Information
>4b1e Chain A (length=375) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GSFVEMVDNLRGKSGQGYYVEMTVGSPPQTLNILVDTGSSNFAVGAAPHP
FLHRYYQRQLSSTYRDLRKGVYVPYTQGKWEGELGTDLVSIPHGPNVTVR
ANIAAITESDKFFINGSNWEGILGLAYAEIARPDDSLEPFFDSLVKQTHV
PNLFSLQLCGAGGSMIIGGIDHSLYTGSLWYTPIRREWYYEVIIVRVEIN
GQDLKMDCKEYNYDKSIVDSGTTNLRLPKKVFEAAVKSIKAASSTEKFPD
GFWLGEQLVCWQAGTTPWNIFPVISLYLMGEVTNQSFRITILPQQYLRPV
EDVATSQDDCYKFAISQSSTGTVMGAVIMEGFYVVFDRARKRIGFAVSAC
HVHDEFRTAAVEGPFVTLDMEDCGY
Ligand information
Ligand ID6T6
InChIInChI=1S/C21H20N4/c1-21(24-19(20(22)25-21)15-7-3-2-4-8-15)18-11-5-9-16(13-18)17-10-6-12-23-14-17/h2-14,24-25H,22H2,1H3/t21-/m1/s1
InChIKeyBLSGQDNQCUBPGO-OAQYLSRUSA-N
SMILES
SoftwareSMILES
CACTVS 3.385C[C@@]1(NC(=C(N1)c2ccccc2)N)c3cccc(c3)c4cccnc4
ACDLabs 12.01n4cccc(c1cc(ccc1)C2(NC(=C(N)N2)c3ccccc3)C)c4
OpenEye OEToolkits 1.9.2C[C@]1(NC(=C(N1)N)c2ccccc2)c3cccc(c3)c4cccnc4
OpenEye OEToolkits 1.9.2CC1(NC(=C(N1)N)c2ccccc2)c3cccc(c3)c4cccnc4
CACTVS 3.385C[C]1(NC(=C(N1)c2ccccc2)N)c3cccc(c3)c4cccnc4
FormulaC21 H20 N4
Name(2R)-2-methyl-5-phenyl-2-(3-pyridin-3-ylphenyl)-2,3-dihydro-1H-imidazol-4-amine
ChEMBL
DrugBank
ZINCZINC000103529225
PDB chain4b1e Chain A Residue 1503 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4b1e New aminoimidazoles as beta-secretase (BACE-1) inhibitors showing amyloid-beta (A beta ) lowering in brain.
Resolution1.95 Å
Binding residue
(original residue number in PDB)		G11 Q12 G13 D32 Y71 F108 W115 I118 D228 G230 T231
Binding residue
(residue number reindexed from 1)		G15 Q16 G17 D36 Y75 F112 W119 I122 D219 G221 T222
Annotation score1
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 D219 T222
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:4b1e, PDBe:4b1e, PDBj:4b1e
PDBsum4b1e
PubMed23017051
UniProtP56817|BACE1_HUMAN Beta-secretase 1 (Gene Name=BACE1)

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