Structure of PDB 7f1g Chain A Binding Site BS01

Receptor Information
>7f1g Chain A (length=362) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ANFLAMVDNLQGDGRGYYLEMLIGTPPQKLQILVDTGSSNFAVAGTPHSY
IDTYFDTERSSTYRSKGFDVTVKYTQGSWTGFVGEDLVTIPKGFNTSFLV
NIATIFESENFFLKWNGILGLAYATLAKPSSSLETFFDSLVTQANIPNVF
SMQMCGANGGSLVLGGIEPSLYKGDIWYTPIKEEWYYQIEILKLEIGGQS
LNLDCREYNADKAIVDSGTTLLRLPQKVFDAVVEAVARASLIPEFSDGFW
TGSQLACWTTPWSYFPKISIYLRDENSSRSFRITILPQLYIQPMECYRFG
ISPSTNALVIGATVMEGFYVIFDRAQKRVGFAASPCAEIAGAAVSEISGP
FSTEDVASNCVP
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 chain7f1g Chain A Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7f1g 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.
Resolution1.5 Å
Binding residue
(original residue number in PDB)		D25 G27 R28 G29 L46 D48 Y87 F124 W131 I134 D241 G243 T244 T245 A347
Binding residue
(residue number reindexed from 1)		D13 G14 R15 G16 L33 D35 Y74 F111 W115 I118 D216 G218 T219 T220 A312
Annotation score1
Enzymatic activity
Enzyme Commision number 3.4.23.45: memapsin 1.
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:7f1g, PDBe:7f1g, PDBj:7f1g
PDBsum7f1g
PubMed34553947
UniProtQ9Y5Z0|BACE2_HUMAN Beta-secretase 2 (Gene Name=BACE2)

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