Structure of PDB 6jsn Chain A Binding Site BS01

Receptor Information
>6jsn 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
VPNLFSLQLCGAGASVGGSMIIGGIDHSLYTGSLWYTPIRREWYYEVIIV
RVEINGQDLKMDCKEYNYDKSIVDSGTTNLRLPKKVFEAAVKSIKAASST
EKFPDGFWLGEQLVCWQAGTTPWNIFPVISLYLMGEVTNQSFRITILPQQ
YLRPVEDVATSQDCYKFAISQSSTGTVMGAVIMEGFYVVFDRARKRIGFA
VSACHVHDEFRTAAVEGPFVTLDMEDCGYNI
Ligand information
Ligand IDC7O
InChIInChI=1S/C21H23F2N5O4S2/c1-20(21(11-33-19(24)28-20)4-6-34(30,31)7-5-21)14-8-13(2-3-15(14)23)27-18(29)16-9-26-17(10-25-16)32-12-22/h2-3,8-10H,4-7,11-12H2,1H3,(H2,24,28)(H,27,29)/t20-/m1/s1
InChIKeyDZTJZUAOGBUBNK-HXUWFJFHSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6CC1(C2(CCS(=O)(=O)CC2)CSC(=N1)N)c3cc(ccc3F)NC(=O)c4cnc(cn4)OCF
OpenEye OEToolkits 2.0.6C[C@]1(C2(CCS(=O)(=O)CC2)CSC(=N1)N)c3cc(ccc3F)NC(=O)c4cnc(cn4)OCF
CACTVS 3.385C[C]1(N=C(N)SCC12CC[S](=O)(=O)CC2)c3cc(NC(=O)c4cnc(OCF)cn4)ccc3F
CACTVS 3.385C[C@@]1(N=C(N)SCC12CC[S](=O)(=O)CC2)c3cc(NC(=O)c4cnc(OCF)cn4)ccc3F
FormulaC21 H23 F2 N5 O4 S2
NameN-[3-[(5R)-3-azanyl-5-methyl-9,9-bis(oxidanylidene)-2,9$l^{6}-dithia-4-azaspiro[5.5]undec-3-en-5-yl]-4-fluoranyl-phenyl]-5-(fluoranylmethoxy)pyrazine-2-carboxamide
ChEMBLCHEMBL4465534
DrugBank
ZINC
PDB chain6jsn Chain A Residue 508 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6jsn Structure-Based Design of Selective beta-Site Amyloid Precursor Protein Cleaving Enzyme 1 (BACE1) Inhibitors: Targeting the Flap to Gain Selectivity over BACE2.
Resolution2.6 Å
Binding residue
(original residue number in PDB)		G35 G37 D56 Y95 F132 I142 D252 G254 T255 T256
Binding residue
(residue number reindexed from 1)		G16 G18 D37 Y76 F113 I123 D224 G226 T227 T228
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=8.42,IC50=3.8nM
BindingDB: IC50=3.8nM,Ki=1.9nM
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 D224 T227
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:6jsn, PDBe:6jsn, PDBj:6jsn
PDBsum6jsn
PubMed31021626
UniProtP56817|BACE1_HUMAN Beta-secretase 1 (Gene Name=BACE1)

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