Structure of PDB 4l7h Chain A Binding Site BS01

Receptor Information
>4l7h Chain A (length=374) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
FVEMVDNLRGKSGQGYYVEMTVGSPPQTLNILVDTGSSNFAVGAAPHPFL
HRYYQRQLSSTYRDLRKGVYVPYTQGKWEGELGTDLVSIPHGPNVTVRAN
IAAITESDKFFINGSNWEGILGLAYAEIARPDDSLEPFFDSLVKQTHVPN
LFSLQLCGAEVLASVGGSMIIGGIDHSLYTGSLWYTPIRREWYYEVIIVR
VEINGQDLKMDCKEYNYDKSIVDSGTTNLRLPKKVFEAAVKSIKAASSTE
KFPDGFWLGEQLVCWQAGTTPWNIFPVISLYLMGEVTNQSFRITILPQQY
LRPVDDCYKFAISQSSTGTVMGAVIMEGFYVVFDRARKRIGFAVSACHVH
DEFRTAAVEGPFVTLDMEDCGYNI
Ligand information
Ligand ID1W1
InChIInChI=1S/C18H15F2N5O/c19-12-3-4-13(14(20)8-12)18-5-7-25(10-15(18)26-17(22)24-18)16-11(9-21)2-1-6-23-16/h1-4,6,8,15H,5,7,10H2,(H2,22,24)/t15-,18-/m1/s1
InChIKeyRDCJBIHDYIOWEV-CRAIPNDOSA-N
SMILES
SoftwareSMILES
CACTVS 3.385NC1=N[C@]2(CCN(C[C@H]2O1)c3ncccc3C#N)c4ccc(F)cc4F
OpenEye OEToolkits 1.7.6c1cc(c(nc1)N2CCC3(C(C2)OC(=N3)N)c4ccc(cc4F)F)C#N
OpenEye OEToolkits 1.7.6c1cc(c(nc1)N2CC[C@]3([C@@H](C2)OC(=N3)N)c4ccc(cc4F)F)C#N
CACTVS 3.385NC1=N[C]2(CCN(C[CH]2O1)c3ncccc3C#N)c4ccc(F)cc4F
ACDLabs 12.01Fc1ccc(c(F)c1)C42N=C(OC2CN(c3ncccc3C#N)CC4)N
FormulaC18 H15 F2 N5 O
Name2-[(3aR,7aR)-2-amino-7a-(2,4-difluorophenyl)-3a,6,7,7a-tetrahydro[1,3]oxazolo[5,4-c]pyridin-5(4H)-yl]pyridine-3-carbonitrile
ChEMBL
DrugBank
ZINCZINC000095920686
PDB chain4l7h Chain A Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4l7h Diethylaminosulfur Trifluoride-Mediated Intramolecular Cyclization of 2-hydroxycycloalkylureas to Fused Bicyclic Aminooxazoline Compounds and Evaluation of Their Biochemical Activity Against β-Secretase-1 (BACE-1)
Resolution1.85 Å
Binding residue
(original residue number in PDB)		D32 G34 S35 Y71 W115 I118 D228 G230
Binding residue
(residue number reindexed from 1)		D34 G36 S37 Y73 W117 I120 D223 G225
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=3.70,IC50>200uM
Enzymatic activity
Catalytic site (original residue number in PDB) D32 S35 N37 A39 Y71 D228 T231
Catalytic site (residue number reindexed from 1) D34 S37 N39 A41 Y73 D223 T226
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:4l7h, PDBe:4l7h, PDBj:4l7h
PDBsum4l7h
PubMed
UniProtP56817|BACE1_HUMAN Beta-secretase 1 (Gene Name=BACE1)

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