Structure of PDB 4l7g Chain A Binding Site BS01

Receptor Information
>4l7g Chain A (length=373) 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
LRPVESQDDCYKFAISQSSTGTVMGAVIMEGFYVVFDRARKRIGFAVSAC
HVHDEFRTAAVEGPFVTDCGYNI
Ligand information
Ligand ID1W0
InChIInChI=1S/C16H16N4O2/c17-15-20-16(4-5-21-9-14(16)22-15)13-3-1-2-11(6-13)12-7-18-10-19-8-12/h1-3,6-8,10,14H,4-5,9H2,(H2,17,20)/t14-,16-/m1/s1
InChIKeyQBOAOWFKBWILHE-GDBMZVCRSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1cc(cc(c1)C23CCOCC2OC(=N3)N)c4cncnc4
ACDLabs 12.01N1=C(OC4C1(c3cccc(c2cncnc2)c3)CCOC4)N
CACTVS 3.385NC1=N[C@]2(CCOC[C@H]2O1)c3cccc(c3)c4cncnc4
OpenEye OEToolkits 1.7.6c1cc(cc(c1)[C@]23CCOC[C@H]2OC(=N3)N)c4cncnc4
CACTVS 3.385NC1=N[C]2(CCOC[CH]2O1)c3cccc(c3)c4cncnc4
FormulaC16 H16 N4 O2
Name(3aS,7aR)-7a-[3-(pyrimidin-5-yl)phenyl]-3a,6,7,7a-tetrahydro-4H-pyrano[4,3-d][1,3]oxazol-2-amine
ChEMBL
DrugBank
ZINCZINC000095920695
PDB chain4l7g Chain A Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB4l7g 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)
Resolution1.38 Å
Binding residue
(original residue number in PDB)		G11 Q12 G13 D32 Y71 F108 W115 D228 G230
Binding residue
(residue number reindexed from 1)		G13 Q14 G15 D34 Y73 F110 W117 D223 G225
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=4.00,IC50=99.3uM
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

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:4l7g, PDBe:4l7g, PDBj:4l7g
PDBsum4l7g
PubMed
UniProtP56817|BACE1_HUMAN Beta-secretase 1 (Gene Name=BACE1)

[Back to BioLiP]