Structure of PDB 4b1c Chain A Binding Site BS01

Receptor Information
>4b1c 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]
KKGSFVEMVDNLRGKSGQGYYVEMTVGSPPQTLNILVDTGSSNFAVGAAP
HPFLHRYYQRQLSSTYRDLRKGVYVPYTQGKWEGELGTDLVSIPHGPNVT
VRANIAAITESDKFFINGSNWEGILGLAYAEIARPDDSLEPFFDSLVKQT
HVPNLFSLQLCGGGSMIIGGIDHSLYTGSLWYTPIRREWYYEVIIVRVEI
NGQDLKMDCKEYNYDKSIVDSGTTNLRLPKKVFEAAVKSIKAASSTEKFP
DGFWLGEQLVCWQAGTTPWNIFPVISLYLMGEVTNQSFRITILPQQYLRP
VEDVATSQDDCYKFAISQSSTGTVMGAVIMEGFYVVFDRARKRIGFAVSA
CHVHDEFRTAAVEGPFVTLEDCGYN
Ligand information
Ligand ID1B1
InChIInChI=1S/C21H20N4/c1-3-5-15-10-17(13-23-12-15)16-6-4-7-19(11-16)21(18-8-9-18)24-14(2)20(22)25-21/h4,6-7,10-13,18H,8-9H2,1-2H3,(H2,22,25)/t21-/m1/s1
InChIKeyTWHSRVVFCICXII-OAQYLSRUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.9.2CC#Cc1cc(cnc1)c2cccc(c2)C3(N=C(C(=N3)N)C)C4CC4
OpenEye OEToolkits 1.9.2CC#Cc1cc(cnc1)c2cccc(c2)[C@@]3(N=C(C(=N3)N)C)C4CC4
CACTVS 3.385CC#Cc1cncc(c1)c2cccc(c2)[C]3(N=C(C)C(=N3)N)C4CC4
ACDLabs 12.01N1=C(C(=NC1(c3cccc(c2cc(C#CC)cnc2)c3)C4CC4)N)C
CACTVS 3.385CC#Cc1cncc(c1)c2cccc(c2)[C@@]3(N=C(C)C(=N3)N)C4CC4
FormulaC21 H20 N4
Name(2R)-2-cyclopropyl-5-methyl-2-[3-(5-prop-1-yn-1-ylpyridin-3-yl)phenyl]-2H-imidazol-4-amine
ChEMBL
DrugBank
ZINCZINC000095580344
PDB chain4b1c Chain A Residue 1504 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4b1c 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)		S10 Q12 G13 D32 Y71 F108 I118 D228 S229 G230
Binding residue
(residue number reindexed from 1)		S16 Q18 G19 D38 Y77 F114 I124 D220 S221 G222
Annotation score1
Binding affinityMOAD: ic50=0.079uM
PDBbind-CN: -logKd/Ki=7.10,IC50=0.079uM
Enzymatic activity
Catalytic site (original residue number in PDB) D32 S35 N37 A39 Y71 D228 T231
Catalytic site (residue number reindexed from 1) D38 S41 N43 A45 Y77 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:4b1c, PDBe:4b1c, PDBj:4b1c
PDBsum4b1c
PubMed23017051
UniProtP56817|BACE1_HUMAN Beta-secretase 1 (Gene Name=BACE1)

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