Structure of PDB 4lc7 Chain A Binding Site BS01

Receptor Information
>4lc7 Chain A (length=402) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GSFVEMVDNLRGKSGQGYYVEMTVGSPPQTLNILVDTGSSNFAVGAAPHP
FLHRYYQRQLSSTYRDLRKGVYVPYTQGKWEGELGTDLVSIPHGPNVTVR
ANIAAITESDKFFINGSNWEGILGLAYAEIARPDDSLEPFFDSLVKQTHV
PNLFSLQLCGAGFPLNQSEVLASVGGSMIIGGIDHSLYTGSLWYTPIRRE
WYYEVIIVRVEINGQDLKMDCKEYNYDKSIVDSGTTNLRLPKKVFEAAVK
SIKAASSTEKFPDGFWLGEQLVCWQAGTTPWNIFPVISLYLMGEVTNQSF
RITILPQQYLRPVEDVATSQDDCYKFAISQSSTGTVMGAVIMEGFYVVFD
RARKRIGFAVSACHVHDEFRTAAVEGPFVTLDMEDCGYNIPQTDESRSHH
HH
Ligand information
Ligand ID1WP
InChIInChI=1S/C18H18ClN3O/c19-15-9-13(10-21-11-15)12-4-3-5-14(8-12)18-7-2-1-6-16(18)23-17(20)22-18/h3-5,8-11,16H,1-2,6-7H2,(H2,20,22)/t16-,18-/m1/s1
InChIKeyNVRCQOQFKIFZLP-SJLPKXTDSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1cc(cc(c1)C23CCCCC2OC(=N3)N)c4cc(cnc4)Cl
OpenEye OEToolkits 1.7.6c1cc(cc(c1)[C@]23CCCC[C@H]2OC(=N3)N)c4cc(cnc4)Cl
ACDLabs 12.01Clc1cc(cnc1)c2cccc(c2)C34N=C(OC4CCCC3)N
CACTVS 3.385NC1=N[C@]2(CCCC[C@H]2O1)c3cccc(c3)c4cncc(Cl)c4
CACTVS 3.385NC1=N[C]2(CCCC[CH]2O1)c3cccc(c3)c4cncc(Cl)c4
FormulaC18 H18 Cl N3 O
Name(3aR,7aR)-3a-[3-(5-chloropyridin-3-yl)phenyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-amine
ChEMBL
DrugBank
ZINCZINC000095920694
PDB chain4lc7 Chain A Residue 502 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4lc7 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)
Resolution1.7 Å
Binding residue
(original residue number in PDB)		Q73 G74 D93 Y132 F169 I171 W176 D289 G291 T292
Binding residue
(residue number reindexed from 1)		Q16 G17 D36 Y75 F112 I114 W119 D232 G234 T235
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=4.93,IC50=11.8uM
Enzymatic activity
Catalytic site (original residue number in PDB) D93 S96 N98 A100 Y132 D289 T292
Catalytic site (residue number reindexed from 1) D36 S39 N41 A43 Y75 D232 T235
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:4lc7, PDBe:4lc7, PDBj:4lc7
PDBsum4lc7
PubMed
UniProtP56817|BACE1_HUMAN Beta-secretase 1 (Gene Name=BACE1)

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