Structure of PDB 6e3z Chain C Binding Site BS02

Receptor Information
>6e3z Chain C (length=381) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GTTGSFVEMVDNLRGKSGQGYYVEMTVGSPPQTLNILVDTGSSNFAVGAA
PHPFLHRYYQRQLSSTYRDLRKGVYVPYTQGKWEGELGTDLVSIPHGPNV
TVRANIAAITESDKFFINGSNWEGILGLAYAEIARPDDSLEPFFDSLVKQ
THVPNLFSLQLCGASVGGSMIIGGIDHSLYTGSLWYTPIRREWYYEVIIV
RVEINGQDLKMDCKEYNYDKSIVDSGTTNLRLPKKVFEAAVKSIKAASST
EKFPDGFWLGEQLVCWQAGTTPWNIFPVISLYLMGEVTNQSFRITILPQQ
YLRPVEDVATSQDDCYKFAISQSSTGTVMGAVIMEGFYVVFDRARKRIGF
AVSACHVHDEFRTAAVEGPFVTLDMEDCGYN
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 C Residue 402 [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)		G-3 S-2
Binding residue
(residue number reindexed from 1)		G4 S5
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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