Structure of PDB 4zsr Chain A Binding Site BS01

Receptor Information
>4zsr Chain A (length=390) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RGSFVEMVDNLRGKSGQGYYVEMTVGSPPQTLNILVDTGSSNFAVGAAPH
PFLHRYYQRQLSSTYRDLRKGVYVPYTQGKWEGELGTDLVSIPHGPNVTV
RANIAAITESDKFFINGSNWEGILGLAYAEIARPDDSLEPFFDSLVKQTH
VPNLFSLQLCGAGFPLNQSEVLASVGGSMIIGGIDHSLYTGSLWYTPIRR
EWYYEVIIVRVEINGQDLKMDCKEYNYDKSIVDSGTTNLRLPKKVFEAAV
KSIKAASSTEKFPDGFWLGEQLVCWQAGTTPWNIFPVISLYLMGEVTNQS
FRITILPQQYLRPVEDVATSQDDCYKFAISQSSTGTVMGAVIMEGFYVVF
DRARKRIGFAVSACHVHDEFRTAAVEGPFVTLDMEDCGYN
Ligand information
Ligand ID4RY
InChIInChI=1S/C17H20ClN3O2S/c18-12-3-1-2-11(6-12)14(22)20-13-4-5-17-9-23-8-16(17,7-13)10-24-15(19)21-17/h1-3,6,13H,4-5,7-10H2,(H2,19,21)(H,20,22)/t13-,16-,17-/m0/s1
InChIKeyXDMHBNONUZHFDP-JQFCIGGWSA-N
SMILES
SoftwareSMILES
CACTVS 3.385NC1=N[C@]23CC[C@@H](C[C@]2(COC3)CS1)NC(=O)c4cccc(Cl)c4
ACDLabs 12.01C=4(SCC21COCC1(CCC(C2)NC(c3cccc(c3)Cl)=O)N=4)N
OpenEye OEToolkits 1.7.6c1cc(cc(c1)Cl)C(=O)N[C@H]2CC[C@]34COC[C@@]3(C2)CSC(=N4)N
CACTVS 3.385NC1=N[C]23CC[CH](C[C]2(COC3)CS1)NC(=O)c4cccc(Cl)c4
OpenEye OEToolkits 1.7.6c1cc(cc(c1)Cl)C(=O)NC2CCC34COCC3(C2)CSC(=N4)N
FormulaC17 H20 Cl N3 O2 S
NameN-[(4aS,6S,8aR)-2-amino-5,6,7,8-tetrahydro-4a,8a-(methanooxymethano)-3,1-benzothiazin-6(4H)-yl]-3-chlorobenzamide
ChEMBL
DrugBank
ZINCZINC000230533706
PDB chain4zsr Chain A Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4zsr Preparation and biological evaluation of conformationally constrained BACE1 inhibitors.
Resolution1.65 Å
Binding residue
(original residue number in PDB)		S10 G11 Q12 G13 D32 G34 W115 D228 G230
Binding residue
(residue number reindexed from 1)		S15 G16 Q17 G18 D37 G39 W120 D233 G235
Annotation score1
Binding affinityMOAD: ic50=36.1uM
PDBbind-CN: -logKd/Ki=4.44,IC50=36.1uM
Enzymatic activity
Catalytic site (original residue number in PDB) D32 S35 N37 A39 Y71 D228 T231
Catalytic site (residue number reindexed from 1) D37 S40 N42 A44 Y76 D233 T236
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:4zsr, PDBe:4zsr, PDBj:4zsr
PDBsum4zsr
PubMed26001341
UniProtP56817|BACE1_HUMAN Beta-secretase 1 (Gene Name=BACE1)

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