Structure of PDB 7f1d Chain A Binding Site BS01

Receptor Information
>7f1d 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]
RGSFVEMVDNLRGKSGQGYYVEMTVGSPPQTLNILVDTGSSNFAVGAAPH
PFLHRYYQRQLSSTYRDLRKGVYVPYTQGKWEGELGTDLVSIPHGPNVTV
RANIAAITESDKFFINGSNWEGILGLAYAEIARPDDSLEPFFDSLVKQTH
VPNLFSLQLCGASVGGSMIIGGIDHSLYTGSLWYTPIRREWYYEVIIVRV
EINGQDLKMDCKEYNYDKSIVDSGTTNLRLPKKVFEAAVKSIKAASSTEK
FPDGFWLGEQLVCWQAGTTPWNIFPVISLYLMGEVTNQSFRITILPQQYL
RPVEDVATSQDDCYKFAISQSSTGTVMGAVIMEGFYVVFDRARKRIGFAV
SACHVHDEFRTAAVEGPFVTLDMEDCGYN
Ligand information
Ligand ID0QQ
InChIInChI=1S/C20H20F2N4O3S/c1-10-17(22)20(2,26-19(23)30-10)12-7-11(3-4-13(12)21)25-18(27)14-8-15-16(9-24-14)29-6-5-28-15/h3-4,7-10,17H,5-6H2,1-2H3,(H2,23,26)(H,25,27)/t10-,17+,20-/m1/s1
InChIKeyLQVIUEMPEFSVOL-CPRIZNHFSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7C[C@@H]1[C@@H]([C@@](N=C(S1)N)(C)c2cc(ccc2F)NC(=O)c3cc4c(cn3)OCCO4)F
CACTVS 3.385C[CH]1SC(=N[C](C)([CH]1F)c2cc(NC(=O)c3cc4OCCOc4cn3)ccc2F)N
OpenEye OEToolkits 2.0.7CC1C(C(N=C(S1)N)(C)c2cc(ccc2F)NC(=O)c3cc4c(cn3)OCCO4)F
CACTVS 3.385C[C@H]1SC(=N[C@@](C)([C@H]1F)c2cc(NC(=O)c3cc4OCCOc4cn3)ccc2F)N
FormulaC20 H20 F2 N4 O3 S
NameN-[3-[(4R,5R,6R)-2-azanyl-5-fluoranyl-4,6-dimethyl-5,6-dihydro-1,3-thiazin-4-yl]-4-fluoranyl-phenyl]-2,3-dihydro-[1,4]dioxino[2,3-c]pyridine-7-carboxamide
ChEMBLCHEMBL5075689
DrugBank
ZINC
PDB chain7f1d Chain A Residue 505 [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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PDB7f1d Discovery of Extremely Selective Fused Pyridine-Derived beta-Site Amyloid Precursor Protein-Cleaving Enzyme (BACE1) Inhibitors with High In Vivo Efficacy through 10s Loop Interactions.
Resolution2.05 Å
Binding residue
(original residue number in PDB)		G11 Q12 G13 D32 Y71 F108 I118 D228 G230 T231 T232 A335
Binding residue
(residue number reindexed from 1)		G16 Q17 G18 D37 Y76 F113 I123 D222 G224 T225 T226 A329
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:7f1d, PDBe:7f1d, PDBj:7f1d
PDBsum7f1d
PubMed34553947
UniProtP56817|BACE1_HUMAN Beta-secretase 1 (Gene Name=BACE1)

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