Structure of PDB 6e3z Chain B Binding Site BS01

Receptor Information
>6e3z Chain B (length=371) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GSFVEMVDNLRGKSGQGYYVEMTVGSPPQTLNILVDTGSSNFAVGAAPHP
FLHRYYQRQLSSTYRDLRKGVYVPYTQGKWEGELGTDLVSIPHGPNVTVR
ANIAAITESDKFFINGSNWEGILGLAYAEIARPDDSLEPFFDSLVKQTHV
PNLFSLQLCGASVGGSMIIGGIDHSLYTGSLWYTPIRREWYYEVIIVRVE
INGQDLKMDCKEYNYDKSIVDSGTTNLRLPKKVFEAAVKSIKAASSTEKF
PDGFWLGEQLVCWQAGTTPWNIFPVISLYLMGEVTNQSFRITILPQQYLR
PVDDCYKFAISQSSTGTVMGAVIMEGFYVVFDRARKRIGFAVSACHVHDE
FRTAAVEGPFVTLDMEDCGYN
Ligand information
Ligand IDHRV
InChIInChI=1S/C18H14Cl2F4N4O2/c1-17(16(18(22,23)24)30-7-13(25)28-17)10-5-9(2-3-12(10)21)27-15(29)14-11(20)4-8(19)6-26-14/h2-6,16H,7H2,1H3,(H2,25,28)(H,27,29)/t16-,17-/m1/s1
InChIKeyVLILPGWCHAEKPY-IAGOWNOFSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6CC1(C(OCC(=N1)N)C(F)(F)F)c2cc(ccc2F)NC(=O)c3c(cc(cn3)Cl)Cl
OpenEye OEToolkits 2.0.6C[C@]1([C@@H](OCC(=N1)N)C(F)(F)F)c2cc(ccc2F)NC(=O)c3c(cc(cn3)Cl)Cl
ACDLabs 12.01CC3(c1cc(ccc1F)NC(c2ncc(Cl)cc2Cl)=O)C(C(F)(F)F)OCC(N)=N3
CACTVS 3.385C[C@@]1(N=C(N)CO[C@H]1C(F)(F)F)c2cc(NC(=O)c3ncc(Cl)cc3Cl)ccc2F
CACTVS 3.385C[C]1(N=C(N)CO[CH]1C(F)(F)F)c2cc(NC(=O)c3ncc(Cl)cc3Cl)ccc2F
FormulaC18 H14 Cl2 F4 N4 O2
NameN-{3-[(2R,3R)-5-amino-3-methyl-2-(trifluoromethyl)-3,6-dihydro-2H-1,4-oxazin-3-yl]-4-fluorophenyl}-3,5-dichloropyridine-2-carboxamide
ChEMBL
DrugBank
ZINC
PDB chain6e3z Chain B Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6e3z Discovery and Chemical Development of JNJ-50138803, a Clinical Candidate BACE1 Inhibitor
Resolution1.94 Å
Binding residue
(original residue number in PDB)		Q12 G13 L30 D32 Y71 F108 D228 G230 T232
Binding residue
(residue number reindexed from 1)		Q16 G17 L34 D36 Y75 F112 D221 G223 T225
Annotation score1
Enzymatic activity
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:6e3z, PDBe:6e3z, PDBj:6e3z
PDBsum6e3z
PubMed
UniProtP56817|BACE1_HUMAN Beta-secretase 1 (Gene Name=BACE1)

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