Structure of PDB 3l38 Chain A Binding Site BS01

Receptor Information
>3l38 Chain A (length=364) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SFVEMVDNLRGKSGQGYYVEMTVGSPPQTLNILVDTGSSNFAVGAAPHPF
LHRYYQRQLSSTYRDLRKGVYVPYKWEGELGTDLVSIPHGPNVTVRANIA
AITESDKFFINGSNWEGILGLAYAEIARPDDSLEPFFDSLVKQTHVPNLF
SLQLCGAGEVLASVGGSMIIGGIDHSLYTGSLWYTPIRREWYYEVIIVRV
EINGQDLKMDCKEYNYDKSIVDSGTTNLRLPKKVFEAAVKSIKAASSTEK
FPDGFWLGEQLVCWQAGTTPWNIFPVISLYLMGEVTNQSFRITILPQQYL
RPCYKFAISQSSTGTVMGAVIMEGFYVVFDRARKRIGFAVSACHVHDEFR
TAAVEGPFVTLDCG
Ligand information
Ligand ID879
InChIInChI=1S/C26H20ClN5O/c27-23-6-2-1-5-22(23)25-13-12-24(32(25)16-19-4-3-7-26(28)31-19)18-8-10-20(11-9-18)33-21-14-29-17-30-15-21/h1-15,17H,16H2,(H2,28,31)
InChIKeyMNZJYJDKCYJKMU-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0c1ccc(c(c1)c2ccc(n2Cc3cccc(n3)N)c4ccc(cc4)Oc5cncnc5)Cl
CACTVS 3.352Nc1cccc(Cn2c(ccc2c3ccccc3Cl)c4ccc(Oc5cncnc5)cc4)n1
FormulaC26 H20 Cl N5 O
Name6-({2-(2-chlorophenyl)-5-[4-(pyrimidin-5-yloxy)phenyl]-1H-pyrrol-1-yl}methyl)pyridin-2-amine
ChEMBLCHEMBL1091999
DrugBank
ZINCZINC000035820899
PDB chain3l38 Chain A Residue 1 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3l38 Novel pyrrolyl 2-aminopyridines as potent and selective human beta-secretase (BACE1) inhibitors.
Resolution2.1 Å
Binding residue
(original residue number in PDB)		Q74 G75 L92 D94 G96 V131 Y133 W138 F170 I172 W177 I180 D290 G292
Binding residue
(residue number reindexed from 1)		Q15 G16 L33 D35 G37 V72 Y74 W76 F108 I110 W115 I118 D222 G224
Annotation score1
Binding affinityMOAD: ic50=0.1uM
PDBbind-CN: -logKd/Ki=7.00,IC50=0.1uM
BindingDB: IC50=100nM
Enzymatic activity
Catalytic site (original residue number in PDB) D94 S97 N99 A101 Y133 D290 T293
Catalytic site (residue number reindexed from 1) D35 S38 N40 A42 Y74 D222 T225
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:3l38, PDBe:3l38, PDBj:3l38
PDBsum3l38
PubMed20223661
UniProtP56817|BACE1_HUMAN Beta-secretase 1 (Gene Name=BACE1)

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