Structure of PDB 7b1q Chain A Binding Site BS01

Receptor Information
>7b1q 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]
SFVEMVDNLRGKSGQGYYVEMTVGSPPQTLNILVDTGSSNFAVGAAPHPF
LHRYYQRQLSSTYRDLRKGVYVPYTQGKWEGELGTDLVSIPHGPNVTVRA
NIAAITESDKFFINGSNWEGILGLAYAEIARPDDSLEPFFDSLVKQTHVP
NLFSLQLCGAGFPGGSMIIGGIDHSLYTGSLWYTPIRREWYYEVIIVRVE
INGQDLKMDCKEYNYDKSIVDSGTTNLRLPKKVFEAAVKSIKAASSTEKF
PDGFWLGEQLVCWQAGTTPWNIFPVISLYLMGEVTNQSFRITILPQQYLR
PVEDVATSQDDCYKFAISQSSTGTVMGAVIMEGFYVVFDRARKRIGFAVS
ACHVHDEFRTAAVEGPFVTLDMEDCGYNI
Ligand information
Ligand IDSLK
InChIInChI=1S/C21H19F4N5O2/c1-11-6-12(8-26)9-28-16(11)17(31)29-13-4-5-15(22)14(7-13)19(2)10-32-20(3,18(27)30-19)21(23,24)25/h4-7,9H,10H2,1-3H3,(H2,27,30)(H,29,31)/t19-,20+/m0/s1
InChIKeyBQFHTVUWPJXLOW-VQTJNVASSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1cc(cnc1C(=O)Nc2ccc(c(c2)C3(COC(C(=N3)N)(C)C(F)(F)F)C)F)C#N
CACTVS 3.385Cc1cc(cnc1C(=O)Nc2ccc(F)c(c2)[C@]3(C)CO[C@](C)(C(=N3)N)C(F)(F)F)C#N
OpenEye OEToolkits 2.0.7Cc1cc(cnc1C(=O)Nc2ccc(c(c2)[C@@]3(CO[C@@](C(=N3)N)(C)C(F)(F)F)C)F)C#N
CACTVS 3.385Cc1cc(cnc1C(=O)Nc2ccc(F)c(c2)[C]3(C)CO[C](C)(C(=N3)N)C(F)(F)F)C#N
FormulaC21 H19 F4 N5 O2
Name~{N}-[3-[(3~{R},6~{R})-5-azanyl-3,6-dimethyl-6-(trifluoromethyl)-2~{H}-1,4-oxazin-3-yl]-4-fluoranyl-phenyl]-5-cyano-3-methyl-pyridine-2-carboxamide
ChEMBLCHEMBL3261067
DrugBank
ZINCZINC000113655524
PDB chain7b1q 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

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PDB7b1q Synthesis of the Potent, Selective, and Efficacious beta-Secretase (BACE1) Inhibitor NB-360.
Resolution1.94 Å
Binding residue
(original residue number in PDB)		G11 Q12 G13 L30 D32 G34 S35 Y71 F108 I110 I118 D228 G230 T232 A335
Binding residue
(residue number reindexed from 1)		G14 Q15 G16 L33 D35 G37 S38 Y74 F111 I113 I121 D221 G223 T225 A328
Annotation score1
Binding affinityBindingDB: IC50=10nM
Enzymatic activity
Catalytic site (original residue number in PDB) D32 S35 N37 A39 Y71 D228 T231
Catalytic site (residue number reindexed from 1) D35 S38 N40 A42 Y74 D221 T224
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:7b1q, PDBe:7b1q, PDBj:7b1q
PDBsum7b1q
PubMed33844524
UniProtP56817|BACE1_HUMAN Beta-secretase 1 (Gene Name=BACE1)

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