Structure of PDB 7d36 Chain A Binding Site BS01

Receptor Information
>7d36 Chain A (length=378) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RGSFVEMVDNLRGKSGQGYYVEMTVGSPPQTLNILVDTGSSNFAVGAAPH
PFLHRYYQRQLSSTYRDLRKGVYVPYTQGKWEGELGTDLVSIPHGPNVTV
RANIAAITESDKFFINGSNWEGILGLAYAEIARPDDSLEPFFDSLVKQTH
VPNLFSLQLCGSVGGSMIIGGIDHSLYTGSLWYTPIRREWYYEVIIVRVE
INGQDLKMDCKEYNYDKSIVDSGTTNLRLPKKVFEAAVKSIKAASSTEKF
PDGFWLGEQLVCWQAGTTPWNIFPVISLYLMGEVTNQSFRITILPQQYLR
PVEDVATSQDDCYKFAISQSSTGTVMGAVIMEGFYVVFDRARKRIGFAVS
ACHVHDEFRTAAVEGPFVTLDMEDCGYN
Ligand information
Ligand IDGUC
InChIInChI=1S/C23H18F2N6O/c1-12-7-13(10-26)11-29-19(12)22(32)30-14-3-4-18(24)17(8-14)23(2)9-16-15(21(27)31-23)5-6-28-20(16)25/h3-8,11H,9H2,1-2H3,(H2,27,31)(H,30,32)/t23-/m0/s1
InChIKeyUOHLPZVSOSMODJ-QHCPKHFHSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Cc1cc(cnc1C(=O)Nc2ccc(F)c(c2)[C@]3(C)Cc4c(F)nccc4C(=N3)N)C#N
OpenEye OEToolkits 2.0.7Cc1cc(cnc1C(=O)Nc2ccc(c(c2)C3(Cc4c(ccnc4F)C(=N3)N)C)F)C#N
CACTVS 3.385Cc1cc(cnc1C(=O)Nc2ccc(F)c(c2)[C]3(C)Cc4c(F)nccc4C(=N3)N)C#N
OpenEye OEToolkits 2.0.7Cc1cc(cnc1C(=O)Nc2ccc(c(c2)[C@@]3(Cc4c(ccnc4F)C(=N3)N)C)F)C#N
FormulaC23 H18 F2 N6 O
NameN-[3-[(3S)-1-azanyl-5-fluoranyl-3-methyl-4H-2,6-naphthyridin-3-yl]-4-fluoranyl-phenyl]-5-cyano-3-methyl-pyridine-2-carboxamide
ChEMBL
DrugBank
ZINC
PDB chain7d36 Chain A Residue 508 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7d36 Balancing potency and basicity by incorporating fluoropyridine moieties: Discovery of a 1-amino-3,4-dihydro-2,6-naphthyridine BACE1 inhibitor that affords robust and sustained central A beta reduction.
Resolution2.3 Å
Binding residue
(original residue number in PDB)		G11 G13 L30 D32 S35 Y71 F108 I118 D228 G230 T232
Binding residue
(residue number reindexed from 1)		G16 G18 L35 D37 S40 Y76 F113 I123 D221 G223 T225
Annotation score1
Enzymatic activity
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:7d36, PDBe:7d36, PDBj:7d36
PDBsum7d36
PubMed33765486
UniProtP56817|BACE1_HUMAN Beta-secretase 1 (Gene Name=BACE1)

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