Structure of PDB 6eqm Chain A Binding Site BS01

Receptor Information
>6eqm Chain A (length=378) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SFVEMVDNLRGKSGQGYYVEMTVGSPPQTLNILVDTGSSNFAVGAAPHPF
LHRYYQRQLSSTYRDLRKGVYVPYTQGKWEGELGTDLVSIPHGPNVTVRA
NIAAITESDKFFINGSNWEGILGLAYAEIARPDDSLEPFFDSLVKQTHVP
NLFSLQLCGLASVGGSMIIGGIDHSLYTGSLWYTPIRREWYYEVIIVRVE
INGQDLKMDCKEYNYDKSIVDSGTTNLRLPKKVFEAAVKSIKAASSTEKF
PDGFWLGEQLVCWQAGTTPWNIFPVISLYLMGEVTNQSFRITILPQQYLR
PVEDVATSQDDCYKFAISQSSTGTVMGAVIMEGFYVVFDRARKRIGFAVS
ACHVHDEFRTAAVEGPFVTLDMEDCGYN
Ligand information
Ligand IDBUH
InChIInChI=1S/C19H15ClF7N5O2/c1-16(7-34-17(2,15(28)32-16)19(25,26)27)13-10(21)3-4-11(30-13)31-14(33)12-9(20)5-8(6-29-12)18(22,23)24/h3-6H,7H2,1-2H3,(H2,28,32)(H,30,31,33)/t16-,17+/m0/s1
InChIKeyPSBBWFNMHDUTRH-DLBZAZTESA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6CC1(COC(C(=N1)N)(C)C(F)(F)F)c2c(ccc(n2)NC(=O)c3c(cc(cn3)C(F)(F)F)Cl)F
CACTVS 3.385C[C]1(CO[C](C)(C(=N1)N)C(F)(F)F)c2nc(NC(=O)c3ncc(cc3Cl)C(F)(F)F)ccc2F
CACTVS 3.385C[C@]1(CO[C@](C)(C(=N1)N)C(F)(F)F)c2nc(NC(=O)c3ncc(cc3Cl)C(F)(F)F)ccc2F
OpenEye OEToolkits 2.0.6C[C@]1(CO[C@@](C(=N1)N)(C)C(F)(F)F)c2c(ccc(n2)NC(=O)c3c(cc(cn3)C(F)(F)F)Cl)F
FormulaC19 H15 Cl F7 N5 O2
Name~{N}-[6-[(3~{R},6~{R})-5-azanyl-3,6-dimethyl-6-(trifluoromethyl)-2~{H}-1,4-oxazin-3-yl]-5-fluoranyl-pyridin-2-yl]-3-chloranyl-5-(trifluoromethyl)pyridine-2-carboxamide
ChEMBLCHEMBL3670375
DrugBank
ZINCZINC000167724189
PDB chain6eqm Chain A Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6eqm The BACE-1 inhibitor CNP520 for prevention trials in Alzheimer's disease.
Resolution1.35 Å
Binding residue
(original residue number in PDB)		G11 Q12 G13 Y14 L30 D32 Y71 F108 I110 I118 D228 G230 T231 T232
Binding residue
(residue number reindexed from 1)		G14 Q15 G16 Y17 L33 D35 Y74 F111 I113 I121 D221 G223 T224 T225
Annotation score1
Binding affinityMOAD: ic50=11nM
PDBbind-CN: -logKd/Ki=7.96,IC50=11nM
BindingDB: IC50=7.00nM
Enzymatic activity
Catalytic site (original residue number in PDB) D32 S35 N37 A39 Y71 D228 T231
Catalytic site (residue number reindexed from 1) D35 S38 N40 A42 Y74 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:6eqm, PDBe:6eqm, PDBj:6eqm
PDBsum6eqm
PubMed30224383
UniProtP56817|BACE1_HUMAN Beta-secretase 1 (Gene Name=BACE1)

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