Structure of PDB 6jsg Chain A Binding Site BS01

Receptor Information
>6jsg 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 IDC6U
InChIInChI=1S/C17H16ClFN4OS/c1-17(6-7-25-16(20)23-17)12-8-11(3-4-13(12)19)22-15(24)14-5-2-10(18)9-21-14/h2-5,8-9H,6-7H2,1H3,(H2,20,23)(H,22,24)/t17-/m0/s1
InChIKeyVVZZZUNCWSTIOI-KRWDZBQOSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6CC1(CCSC(=N1)N)c2cc(ccc2F)NC(=O)c3ccc(cn3)Cl
OpenEye OEToolkits 2.0.6C[C@]1(CCSC(=N1)N)c2cc(ccc2F)NC(=O)c3ccc(cn3)Cl
CACTVS 3.385C[C@]1(CCSC(=N1)N)c2cc(NC(=O)c3ccc(Cl)cn3)ccc2F
CACTVS 3.385C[C]1(CCSC(=N1)N)c2cc(NC(=O)c3ccc(Cl)cn3)ccc2F
FormulaC17 H16 Cl F N4 O S
NameN-[3-[(4S)-2-azanyl-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]-4-fluoranyl-phenyl]-5-chloranyl-pyridine-2-carboxamide
ChEMBLCHEMBL2347211
DrugBank
ZINCZINC000034951408
PDB chain6jsg Chain A Residue 507 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6jsg 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 Q36 G37 L54 D56 Y95 F132 D252 G254 T256
Binding residue
(residue number reindexed from 1)		G16 Q17 G18 L35 D37 Y76 F113 D223 G225 T227
Annotation score1
Binding affinityMOAD: ic50=4.6nM
PDBbind-CN: -logKd/Ki=8.34,IC50=4.6nM
BindingDB: IC50=27nM
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 D223 T226
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:6jsg, PDBe:6jsg, PDBj:6jsg
PDBsum6jsg
PubMed31021626
UniProtP56817|BACE1_HUMAN Beta-secretase 1 (Gene Name=BACE1)

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