Structure of PDB 4b72 Chain A Binding Site BS01

Receptor Information
>4b72 Chain A (length=376) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GSFVEMVDNLRGKSGQGYYVEMTVGSPPQTLNILVDTGSSNFAVGAAPHP
FLHRYYQRQLSSTYRDLRKGVYVPYTQGKWEGELGTDLVSIPHGPNVTVR
ANIAAITESDKFFINGSNWEGILGLAYAEIARPDDSLEPFFDSLVKQTHV
PNLFSLQLCGAVGGSMIIGGIDHSLYTGSLWYTPIRREWYYEVIIVRVEI
NGQDLKMDCKEYNYDKSIVDSGTTNLRLPKKVFEAAVKSIKAASSTEKFP
DGFWLGEQLVCWQAGTTPWNIFPVISLYLMGEVTNQSFRITILPQQYLRP
VEDVATSQDDCYKFAISQSSTGTVMGAVIMEGFYVVFDRARKRIGFAVSA
CHVHDEFRTAAVEGPFVTLDMEDCGY
Ligand information
Ligand ID2FB
InChIInChI=1S/C23H19N5OS/c1-14-27-20-21(30-14)23(28-22(20)24,17-6-8-19(29-2)9-7-17)18-5-3-4-15(10-18)16-11-25-13-26-12-16/h3-13H,1-2H3,(H2,24,28)/t23-/m1/s1
InChIKeyYQFNSFOVYAQJAF-HSZRJFAPSA-N
SMILES
SoftwareSMILES
CACTVS 3.385COc1ccc(cc1)[C@@]2(N=C(N)c3nc(C)sc23)c4cccc(c4)c5cncnc5
ACDLabs 12.01N2=C(c1nc(sc1C2(c3ccc(OC)cc3)c5cccc(c4cncnc4)c5)C)N
OpenEye OEToolkits 1.9.2Cc1nc2c(s1)C(N=C2N)(c3ccc(cc3)OC)c4cccc(c4)c5cncnc5
CACTVS 3.385COc1ccc(cc1)[C]2(N=C(N)c3nc(C)sc23)c4cccc(c4)c5cncnc5
OpenEye OEToolkits 1.9.2Cc1nc2c(s1)[C@@](N=C2N)(c3ccc(cc3)OC)c4cccc(c4)c5cncnc5
FormulaC23 H19 N5 O S
Name(6R)-6-(4-methoxyphenyl)-2-methyl-6-(3-pyrimidin-5-ylphenyl)pyrrolo[3,4-d][1,3]thiazol-4-amine
ChEMBL
DrugBank
ZINCZINC000095921168
PDB chain4b72 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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PDB4b72 Core Refinement Toward Permeable Beta-Secretase (Bace-1) Inhibitors with Low Herg Activity.
Resolution1.6 Å
Binding residue
(original residue number in PDB)		Q12 D32 S35 Y71 Q73 W76 F108 I110 I118 D228 G230
Binding residue
(residue number reindexed from 1)		Q16 D36 S39 Y75 Q77 W80 F112 I114 I122 D220 G222
Annotation score1
Binding affinityMOAD: ic50=0.63uM
PDBbind-CN: -logKd/Ki=6.20,IC50=0.63uM
BindingDB: IC50=32nM
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:4b72, PDBe:4b72, PDBj:4b72
PDBsum4b72
PubMed23126626
UniProtP56817|BACE1_HUMAN Beta-secretase 1 (Gene Name=BACE1)

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