Structure of PDB 4j0t Chain A Binding Site BS01

Receptor Information
>4j0t Chain A (length=381) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RGSFVEMVDNLRGKSGQGYYVEMTVGSPPQTLNILVDTGSSNFAVGAAPH
PFLHRYYQRQLSSTYRDLRKGVYVPYTQGKWEGELGTDLVSIPHGPNVTV
RANIAAITESDKFFINGSNWEGILGLAYAEIARPDDSLEPFFDSLVKQTH
VPNLFSLQLCGALASVGGSMIIGGIDHSLYTGSLWYTPIRREWYYEVIIV
RVEINGQDLKMDCKEYNYDKSIVDSGTTNLRLPKKVFEAAVASIKAASST
EKFPDGFWLGEQLVCWQAGTTPWNIFPVISLYLMGEVTNQSFRITILPQQ
YLRPVEDVATSQDDCYKFAISQSSTGTVMGAVIMEGFYVVFDRARKRIGF
AVSACHVHDEFRTAAVEGPFVTLDMEDCGYN
Ligand information
Ligand ID6T9
InChIInChI=1S/C19H19F3N4O3/c1-3-28-12-5-7-15(24-9-12)16(27)25-11-4-6-14(20)13(8-11)18(2)19(21,22)10-29-17(23)26-18/h4-9H,3,10H2,1-2H3,(H2,23,26)(H,25,27)/t18-/m1/s1
InChIKeyDWKGLYKXNUIYDM-GOSISDBHSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CCOc1ccc(nc1)C(=O)Nc2ccc(F)c(c2)[C]3(C)N=C(N)OCC3(F)F
OpenEye OEToolkits 1.9.2CCOc1ccc(nc1)C(=O)Nc2ccc(c(c2)C3(C(COC(=N3)N)(F)F)C)F
OpenEye OEToolkits 1.9.2CCOc1ccc(nc1)C(=O)Nc2ccc(c(c2)[C@@]3(C(COC(=N3)N)(F)F)C)F
CACTVS 3.385CCOc1ccc(nc1)C(=O)Nc2ccc(F)c(c2)[C@@]3(C)N=C(N)OCC3(F)F
ACDLabs 12.01FC1(F)C(N=C(OC1)N)(c3cc(NC(=O)c2ncc(OCC)cc2)ccc3F)C
FormulaC19 H19 F3 N4 O3
Name5-Ethoxy-pyridine-2-carboxylic acid [3-((R)-2-amino-5,5-difluoro-4-methyl-5,6-dihydro-4H-[1,3]oxazin-4-yl)-4-fluoro-phenyl]-amide
ChEMBLCHEMBL2347367
DrugBank
ZINCZINC000095601198
PDB chain4j0t Chain A Residue 504 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4j0t beta-Secretase (BACE1) Inhibitors with High In Vivo Efficacy Suitable for Clinical Evaluation in Alzheimer s Disease
Resolution2.05 Å
Binding residue
(original residue number in PDB)		G72 Q73 G74 L91 D93 Y132 F169 D289 G291 T293
Binding residue
(residue number reindexed from 1)		G16 Q17 G18 L35 D37 Y76 F113 D224 G226 T228
Annotation score1
Binding affinityMOAD: ic50=184uM
PDBbind-CN: -logKd/Ki=6.74,IC50=0.184uM
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 D224 T227
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:4j0t, PDBe:4j0t, PDBj:4j0t
PDBsum4j0t
PubMed23590342
UniProtP56817|BACE1_HUMAN Beta-secretase 1 (Gene Name=BACE1)

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