Structure of PDB 4b77 Chain A Binding Site BS01

Receptor Information
>4b77 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 ID54M
InChIInChI=1S/C21H20N4O/c1-26-19-7-5-17(6-8-19)21(10-9-20(22)25-21)18-4-2-3-15(11-18)16-12-23-14-24-13-16/h2-8,11-14H,9-10H2,1H3,(H2,22,25)/t21-/m1/s1
InChIKeyMLDNPVIFXVSEGX-OAQYLSRUSA-N
SMILES
SoftwareSMILES
CACTVS 3.385COc1ccc(cc1)[C]2(CCC(=N2)N)c3cccc(c3)c4cncnc4
ACDLabs 12.01O(c1ccc(cc1)C2(N=C(N)CC2)c3cc(ccc3)c4cncnc4)C
CACTVS 3.385
OpenEye OEToolkits 1.9.2		COc1ccc(cc1)[C@]2(CCC(=N2)N)c3cccc(c3)c4cncnc4
OpenEye OEToolkits 1.9.2COc1ccc(cc1)C2(CCC(=N2)N)c3cccc(c3)c4cncnc4
FormulaC21 H20 N4 O
Name(5R)-5-(4-methoxyphenyl)-5-(3-pyrimidin-5-ylphenyl)-3,4-dihydropyrrol-2-amine
ChEMBL
DrugBank
ZINCZINC000095921321
PDB chain4b77 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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PDB4b77 Core Refinement Toward Permeable Beta-Secretase (Bace-1) Inhibitors with Low Herg Activity.
Resolution1.8 Å
Binding residue
(original residue number in PDB)		Q12 D32 S35 Y71 W76 F108 I110 I118 D228 G230
Binding residue
(residue number reindexed from 1)		Q16 D36 S39 Y75 W80 F112 I114 I122 D220 G222
Annotation score1
Binding affinityMOAD: ic50=7.9uM
PDBbind-CN: -logKd/Ki=5.10,IC50=7.9uM
BindingDB: IC50=7900nM
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:4b77, PDBe:4b77, PDBj:4b77
PDBsum4b77
PubMed23126626
UniProtP56817|BACE1_HUMAN Beta-secretase 1 (Gene Name=BACE1)

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