Structure of PDB 5ezx Chain A Binding Site BS01

Receptor Information
>5ezx 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]
RGSFVEMVDNLRGKSGQGYYVEMTVGSPPQTLNILVDTGSSNFAVGAAPH
PFLHRYYQRQLSSTYRDLRKGVYVPYTQGKWEGELGTDLVSIPHGPNVTV
RANIAAITESDKFFINGSNWEGILGLAYAEIARPDDSLEPFFDSLVKQTH
VPNLFSLQLCGASVGGSMIIGGIDHSLYTGSLWYTPIRREWYYEVIIVRV
EINGQDLKMDCKEYNYDKSIVDSGTTNLRLPKKVFEAAVASIKAASSTEK
FPDGFWLGEQLVCWQAGTTPWNIFPVISLYLMGEVTNQSFRITILPQQYL
RPVSQDDCYKFAISQSSTGTVMGAVIMEGFYVVFDRARKRIGFAVSACHV
HDEFRTAAVEGPFVTLDMEDCGYN
Ligand information
Ligand ID5T5
InChIInChI=1S/C19H16ClF2N3O3/c20-12-5-10(7-24-8-12)16(26)14-6-15(14)19(9-27-18(23)25-19)11-1-3-13(4-2-11)28-17(21)22/h1-5,7-8,14-15,17H,6,9H2,(H2,23,25)/t14-,15-,19-/m1/s1
InChIKeyAVRZQFKBYKMVDH-SPYBWZPUSA-N
SMILES
SoftwareSMILES
CACTVS 3.385NC1=N[C@@](CO1)([C@@H]2C[C@H]2C(=O)c3cncc(Cl)c3)c4ccc(OC(F)F)cc4
CACTVS 3.385NC1=N[C](CO1)([CH]2C[CH]2C(=O)c3cncc(Cl)c3)c4ccc(OC(F)F)cc4
OpenEye OEToolkits 2.0.4c1cc(ccc1C2(COC(=N2)N)C3CC3C(=O)c4cc(cnc4)Cl)OC(F)F
OpenEye OEToolkits 2.0.4c1cc(ccc1[C@]2(COC(=N2)N)[C@@H]3C[C@H]3C(=O)c4cc(cnc4)Cl)OC(F)F
FormulaC19 H16 Cl F2 N3 O3
Name[(1~{R},2~{R})-2-[(4~{S})-2-azanyl-4-[4-[bis(fluoranyl)methoxy]phenyl]-5~{H}-1,3-oxazol-4-yl]cyclopropyl]-(5-chloranylpyridin-3-yl)methanone
ChEMBL
DrugBank
ZINCZINC000584905152
PDB chain5ezx 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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PDB5ezx A Real-World Perspective on Molecular Design.
Resolution1.9 Å
Binding residue
(original residue number in PDB)		Q73 G74 L91 D93 S96 V130 Y132 R189 D289 G291 T292
Binding residue
(residue number reindexed from 1)		Q17 G18 L35 D37 S40 V74 Y76 R133 D222 G224 T225
Annotation score1
Binding affinityMOAD: ic50=87nM
PDBbind-CN: -logKd/Ki=7.06,IC50=87nM
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

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:5ezx, PDBe:5ezx, PDBj:5ezx
PDBsum5ezx
PubMed26878596
UniProtP56817|BACE1_HUMAN Beta-secretase 1 (Gene Name=BACE1)

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