Structure of PDB 7b1p Chain A Binding Site BS01

Receptor Information
>7b1p Chain A (length=377) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
FVEMVDNLRGKSGQGYYVEMTVGSPPQTLNILVDTGSSNFAVGAAPHPFL
HRYYQRQLSSTYRDLRKGVYVPYTQGKWEGELGTDLVSIPHGPNVTVRAN
IAAITESDKFFINGSNWEGILGLAYAEIARPDDSLEPFFDSLVKQTHVPN
LFSLQLCGASVGGSMIIGGIDHSLYTGSLWYTPIRREWYYEVIIVRVEIN
GQDLKMDCKEYNYDKSIVDSGTTNLRLPKKVFEAAVKSIKAASSTEKFPD
GFWLGEQLVCWQAGTTPWNIFPVISLYLMGEVTNQSFRITILPQQYLRPV
EDVATSQDDCYKFAISQSSTGTVMGAVIMEGFYVVFDRARKRIGFAVSAC
HVHDEFRTAAVEGPFVTLDMEDCGYNI
Ligand information
Ligand IDSL8
InChIInChI=1S/C19H18BrF3N4O2/c1-17(10-29-18(2,16(24)27-17)19(21,22)23)11-4-3-5-13(8-11)26-15(28)14-7-6-12(20)9-25-14/h3-9H,10H2,1-2H3,(H2,24,27)(H,26,28)/t17-,18+/m0/s1
InChIKeyYGNDEESWZOXXLA-ZWKOTPCHSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC1(COC(C(=N1)N)(C)C(F)(F)F)c2cccc(c2)NC(=O)c3ccc(cn3)Br
OpenEye OEToolkits 2.0.7C[C@]1(CO[C@@](C(=N1)N)(C)C(F)(F)F)c2cccc(c2)NC(=O)c3ccc(cn3)Br
CACTVS 3.385C[C]1(CO[C](C)(C(=N1)N)C(F)(F)F)c2cccc(NC(=O)c3ccc(Br)cn3)c2
CACTVS 3.385C[C@]1(CO[C@](C)(C(=N1)N)C(F)(F)F)c2cccc(NC(=O)c3ccc(Br)cn3)c2
FormulaC19 H18 Br F3 N4 O2
Name~{N}-[3-[(3~{R},6~{R})-5-azanyl-3,6-dimethyl-6-(trifluoromethyl)-2~{H}-1,4-oxazin-3-yl]phenyl]-5-bromanyl-pyridine-2-carboxamide
ChEMBLCHEMBL3653399
DrugBank
ZINCZINC000113655991
PDB chain7b1p 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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PDB7b1p Synthesis of the Potent, Selective, and Efficacious beta-Secretase (BACE1) Inhibitor NB-360.
Resolution1.77 Å
Binding residue
(original residue number in PDB)		G11 Q12 G13 L30 D32 Y71 I118 D228 G230 T232
Binding residue
(residue number reindexed from 1)		G13 Q14 G15 L32 D34 Y73 I120 D219 G221 T223
Annotation score1
Binding affinityBindingDB: IC50=20nM
Enzymatic activity
Catalytic site (original residue number in PDB) D32 S35 N37 A39 Y71 D228 T231
Catalytic site (residue number reindexed from 1) D34 S37 N39 A41 Y73 D219 T222
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:7b1p, PDBe:7b1p, PDBj:7b1p
PDBsum7b1p
PubMed33844524
UniProtP56817|BACE1_HUMAN Beta-secretase 1 (Gene Name=BACE1)

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