Structure of PDB 6c2i Chain A Binding Site BS01

Receptor Information
>6c2i 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]
FVEMVDNLRGKSGQGYYVEMTVGSPPQTLNILVDTGSSNFAVGAAPHPFL
HRYYQRQLSSTYRDLRKGVYVPYTQGKWEGELGTDLVSIPHGPNVTVRAN
IAAITESDKFFINGSNWEGILGLAYAEIARPDDSLEPFFDSLVKQTHVPN
LFSLQLCGALASVGGSMIIGGIDHSLYTGSLWYTPIRREWYYEVIIVRVE
INGQDLKMDCKEYNYDKSIVDSGTTNLRLPKKVFEAAVKSIKAASSTEKF
PDGFWLGEQLVCWQAGTTPWNIFPVISLYLMGEVTNQSFRITILPQQYLR
PVEDVATSQDDCYKFAISQSSTGTVMGAVIMEGFYVVFDRARKRIGFAVS
ACHVHDEFRTAAVEGPFVTLDMEDCGYNI
Ligand information
Ligand IDEJ7
InChIInChI=1S/C18H18FN5O3/c1-18(11-6-14(11)27-17(20)24-18)10-5-9(3-4-12(10)19)23-16(25)13-7-22-15(26-2)8-21-13/h3-5,7-8,11,14H,6H2,1-2H3,(H2,20,24)(H,23,25)/t11-,14+,18+/m0/s1
InChIKeyLUOFRFUNXXGHFC-UCMVZMLTSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6CC1(C2CC2OC(=N1)N)c3cc(ccc3F)NC(=O)c4cnc(cn4)OC
CACTVS 3.385COc1cnc(cn1)C(=O)Nc2ccc(F)c(c2)[C]3(C)N=C(N)O[CH]4C[CH]34
ACDLabs 12.01c1(cc(c(cc1)F)C3(C)C2CC2OC(=N3)N)NC(=O)c4cnc(cn4)OC
OpenEye OEToolkits 2.0.6C[C@]1([C@H]2C[C@H]2OC(=N1)N)c3cc(ccc3F)NC(=O)c4cnc(cn4)OC
CACTVS 3.385COc1cnc(cn1)C(=O)Nc2ccc(F)c(c2)[C@@]3(C)N=C(N)O[C@@H]4C[C@H]34
FormulaC18 H18 F N5 O3
NameN-{3-[(1R,5S,6R)-3-amino-5-methyl-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl}-5-methoxypyrazine-2-carboxamide
ChEMBLCHEMBL3693258
DrugBank
ZINCZINC000226050910
PDB chain6c2i Chain A Residue 407 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6c2i Diastereoselective synthesis of fused cyclopropyl-3-amino-2,4-oxazine beta-amyloid cleaving enzyme (BACE) inhibitors and their biological evaluation.
Resolution1.95 Å
Binding residue
(original residue number in PDB)		G10 G12 L29 D31 Y70 F107 D227 G229 T231 A334
Binding residue
(residue number reindexed from 1)		G13 G15 L32 D34 Y73 F110 D221 G223 T225 A328
Annotation score1
Binding affinityMOAD: ic50=0.081uM
BindingDB: IC50=15nM
Enzymatic activity
Catalytic site (original residue number in PDB) D31 S34 N36 A38 Y70 D227 T230
Catalytic site (residue number reindexed from 1) D34 S37 N39 A41 Y73 D221 T224
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:6c2i, PDBe:6c2i, PDBj:6c2i
PDBsum6c2i
PubMed29426770
UniProtP56817|BACE1_HUMAN Beta-secretase 1 (Gene Name=BACE1)

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