Structure of PDB 5ezz Chain A Binding Site BS01

Receptor Information
>5ezz Chain A (length=379) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RGSFVEMVDNLRGKSGQGYYVEMTVGSPPQTLNILVDTGSSNFAVGAAPH
PFLHRYYQRQLSSTYRDLRKGVYVPYTQGKWEGELGTDLVSIPHGPNVTV
RANIAAITESDKFFINGSNWEGILGLAYAEIARPDDSLEPFFDSLVKQTH
VPNLFSLQLCGASVGGSMIIGGIDHSLYTGSLWYTPIRREWYYEVIIVRV
EINGQDLKMDCKEYNYDKSIVDSGTTNLRLPKKVFEAAVASIKAASSTEK
FPDGFWLGEQLVCWQAGTTPWNIFPVISLYLMGEVTNQSFRITILPQQYL
RPVEDVATSQDDCYKFAISQSSTGTVMGAVIMEGFYVVFDRARKRIGFAV
SACHVHDEFRTAAVEGPFVTLDMEDCGYN
Ligand information
Ligand ID5T6
InChIInChI=1S/C22H18ClF2N3O2/c1-13-7-17(5-6-19(13)30-20(24)25)22(12-29-21(26)28-22)16-4-2-3-14(8-16)15-9-18(23)11-27-10-15/h2-11,20H,12H2,1H3,(H2,26,28)/t22-/m0/s1
InChIKeyUQLVXWKMSVKVGL-QFIPXVFZSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Cc1cc(ccc1OC(F)F)[C]2(COC(=N2)N)c3cccc(c3)c4cncc(Cl)c4
OpenEye OEToolkits 2.0.4Cc1cc(ccc1OC(F)F)[C@]2(COC(=N2)N)c3cccc(c3)c4cc(cnc4)Cl
CACTVS 3.385Cc1cc(ccc1OC(F)F)[C@]2(COC(=N2)N)c3cccc(c3)c4cncc(Cl)c4
OpenEye OEToolkits 2.0.4Cc1cc(ccc1OC(F)F)C2(COC(=N2)N)c3cccc(c3)c4cc(cnc4)Cl
FormulaC22 H18 Cl F2 N3 O2
Name(4~{S})-4-[4-[bis(fluoranyl)methoxy]-3-methyl-phenyl]-4-[3-(5-chloranylpyridin-3-yl)phenyl]-5~{H}-1,3-oxazol-2-amine
ChEMBL
DrugBank
ZINCZINC000118524959
PDB chain5ezz 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]
PDB5ezz A Real-World Perspective on Molecular Design.
Resolution2.1 Å
Binding residue
(original residue number in PDB)		Q73 G74 D93 S96 N98 W137 F169 I171 I179 D289 G291
Binding residue
(residue number reindexed from 1)		Q17 G18 D37 S40 N42 W81 F113 I115 I123 D222 G224
Annotation score1
Binding affinityMOAD: ic50=145nM
PDBbind-CN: -logKd/Ki=6.84,IC50=145nM
Enzymatic activity
Catalytic site (original residue number in PDB) D93 S96 N98 A100 Y132 D289 T292
Catalytic site (residue number reindexed from 1) D37 S40 N42 A44 Y76 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

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:5ezz, PDBe:5ezz, PDBj:5ezz
PDBsum5ezz
PubMed26878596
UniProtP56817|BACE1_HUMAN Beta-secretase 1 (Gene Name=BACE1)

[Back to BioLiP]