Structure of PDB 7n66 Chain A Binding Site BS01

Receptor Information
>7n66 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
VPNLFSLQLCGAASVGGSMIIGGIDHSLYTGSLWYTPIRREWYYEVIIVR
VEINGQDLKMDCKEYNYDKSIVDSGTTNLRLPKKVFEAAVKSIKAASSTE
KFPDGFWLGEQLVCWQAGTTPWNIFPVISLYLMGEVTNQSFRITILPQQY
LRPVEDVATSQDDCYKFAISQSSTGTVMGAVIMEGFYVVFDRARKRIGFA
VSACHVHDEFRTAAVEGPFVTLDMEDCGYNI
Ligand information
Ligand ID0EW
InChIInChI=1S/C22H22F4N4O5S/c1-3-36(32,33)20(2)6-7-21(11-23,30-19(20)27)13-8-12(4-5-14(13)24)29-18(31)15-9-16-17(10-28-15)35-22(25,26)34-16/h4-5,8-10H,3,6-7,11H2,1-2H3,(H2,27,30)(H,29,31)/t20-,21-/m1/s1
InChIKeyNDIQAOIHFVWZJQ-NHCUHLMSSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCS(=O)(=O)[C@@]1(CC[C@@](N=C1N)(CF)c2cc(ccc2F)NC(=O)c3cc4c(cn3)OC(O4)(F)F)C
CACTVS 3.385CC[S](=O)(=O)[C]1(C)CC[C](CF)(N=C1N)c2cc(NC(=O)c3cc4OC(F)(F)Oc4cn3)ccc2F
CACTVS 3.385CC[S](=O)(=O)[C@]1(C)CC[C@](CF)(N=C1N)c2cc(NC(=O)c3cc4OC(F)(F)Oc4cn3)ccc2F
OpenEye OEToolkits 2.0.7CCS(=O)(=O)C1(CCC(N=C1N)(CF)c2cc(ccc2F)NC(=O)c3cc4c(cn3)OC(O4)(F)F)C
ACDLabs 12.01CCS(=O)(=O)C1(C)CCC(CF)(N=C1N)c1cc(ccc1F)NC(=O)c1cc2OC(F)(F)Oc2cn1
FormulaC22 H22 F4 N4 O5 S
NameN-{3-[(2S,5R)-6-amino-5-(ethanesulfonyl)-2-(fluoromethyl)-5-methyl-2,3,4,5-tetrahydropyridin-2-yl]-4-fluorophenyl}-2,2-difluoro-2H-[1,3]dioxolo[4,5-c]pyridine-6-carboxamide
ChEMBLCHEMBL5092328
DrugBank
ZINC
PDB chain7n66 Chain A Residue 510 [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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PDB7n66 JNJ-67569762, A 2-Aminotetrahydropyridine-Based Selective BACE1 Inhibitor Targeting the S3 Pocket: From Discovery to Clinical Candidate.
Resolution2.1 Å
Binding residue
(original residue number in PDB)		G11 Q12 G13 L30 D32 G34 S35 Y71 F108 D228 G230 T231 T232
Binding residue
(residue number reindexed from 1)		G16 Q17 G18 L35 D37 G39 S40 Y76 F113 D223 G225 T226 T227
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:7n66, PDBe:7n66, PDBj:7n66
PDBsum7n66
PubMed34553934
UniProtP56817|BACE1_HUMAN Beta-secretase 1 (Gene Name=BACE1)

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