Structure of PDB 6jsf Chain A Binding Site BS01

Receptor Information
>6jsf Chain A (length=374) 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
RPVEDCYKFAISQSSTGTVMGAVIMEGFYVVFDRARKRIGFAVSACHVHD
EFRTAAVEGPFVTLDMEDCGYNIP
Ligand information
Ligand IDC7X
InChIInChI=1S/C23H21F2N5O2S/c1-23(17(12-33-22(26)30-23)14-5-3-2-4-6-14)16-9-15(7-8-18(16)25)29-21(31)19-10-28-20(11-27-19)32-13-24/h2-11,17H,12-13H2,1H3,(H2,26,30)(H,29,31)/t17-,23+/m0/s1
InChIKeyBCDWEYSMCDBNJS-GAJHUEQPSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6C[C@]1([C@@H](CSC(=N1)N)c2ccccc2)c3cc(ccc3F)NC(=O)c4cnc(cn4)OCF
CACTVS 3.385C[C@@]1(N=C(N)SC[C@H]1c2ccccc2)c3cc(NC(=O)c4cnc(OCF)cn4)ccc3F
OpenEye OEToolkits 2.0.6CC1(C(CSC(=N1)N)c2ccccc2)c3cc(ccc3F)NC(=O)c4cnc(cn4)OCF
CACTVS 3.385C[C]1(N=C(N)SC[CH]1c2ccccc2)c3cc(NC(=O)c4cnc(OCF)cn4)ccc3F
FormulaC23 H21 F2 N5 O2 S
NameN-[3-[(4S,5S)-2-azanyl-4-methyl-5-phenyl-5,6-dihydro-1,3-thiazin-4-yl]-4-fluoranyl-phenyl]-5-(fluoranylmethoxy)pyrazine-2-carboxamide
ChEMBLCHEMBL4463201
DrugBank
ZINC
PDB chain6jsf Chain A Residue 510 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6jsf Structure-Based Design of Selective beta-Site Amyloid Precursor Protein Cleaving Enzyme 1 (BACE1) Inhibitors: Targeting the Flap to Gain Selectivity over BACE2.
Resolution2.3 Å
Binding residue
(original residue number in PDB)		G35 G37 D56 Y95 Q97 G98 K131 F132 I142 D252 G254 T256 A359
Binding residue
(residue number reindexed from 1)		G16 G18 D37 Y76 Q78 G79 K112 F113 I123 D222 G224 T226 A322
Annotation score1
Binding affinityMOAD: ic50=3.3nM
PDBbind-CN: -logKd/Ki=8.48,IC50=3.3nM
BindingDB: IC50=2.0nM
Enzymatic activity
Catalytic site (original residue number in PDB) D56 S59 N61 A63 Y95 D252 T255
Catalytic site (residue number reindexed from 1) D37 S40 N42 A44 Y76 D222 T225
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:6jsf, PDBe:6jsf, PDBj:6jsf
PDBsum6jsf
PubMed31021626
UniProtP56817|BACE1_HUMAN Beta-secretase 1 (Gene Name=BACE1)

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