Structure of PDB 3zlq Chain B Binding Site BS01

Receptor Information
>3zlq Chain B (length=370) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
FLAMVDNLQGDSGRGYYLEMLIGTPPQKLQILVDTGSSNFAVAGTPHSYI
DTYFDTERSSTYRSKGFDVTVKYTQGSWTGFVGEDLVTIPKGFNTSFLVN
IATIFESENFFLPGIKWNGILGLAYATLAKPSSSLETFFDSLVTQANIPN
VFSMQMCGAGGGSLVLGGIEPSLYKGDIWYTPIKEEWYYQIEILKLEIGG
QSLNLDCREYNADKAIVDSGTTLLRLPQKVFDAVVEAVARASLIDGFWTG
SQLACWTNSETPWSYFPKISIYLRDENSSRSFRITILPQLYIQPMMGAGL
NYECYRFGISPSTNALVIGATVMEGFYVIFDRAQKRVGFAASPCAEIAGA
AVSEISGPFSTEDVASNCVP
Ligand information
Ligand ID6T9
InChIInChI=1S/C19H19F3N4O3/c1-3-28-12-5-7-15(24-9-12)16(27)25-11-4-6-14(20)13(8-11)18(2)19(21,22)10-29-17(23)26-18/h4-9H,3,10H2,1-2H3,(H2,23,26)(H,25,27)/t18-/m1/s1
InChIKeyDWKGLYKXNUIYDM-GOSISDBHSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CCOc1ccc(nc1)C(=O)Nc2ccc(F)c(c2)[C]3(C)N=C(N)OCC3(F)F
OpenEye OEToolkits 1.9.2CCOc1ccc(nc1)C(=O)Nc2ccc(c(c2)C3(C(COC(=N3)N)(F)F)C)F
OpenEye OEToolkits 1.9.2CCOc1ccc(nc1)C(=O)Nc2ccc(c(c2)[C@@]3(C(COC(=N3)N)(F)F)C)F
CACTVS 3.385CCOc1ccc(nc1)C(=O)Nc2ccc(F)c(c2)[C@@]3(C)N=C(N)OCC3(F)F
ACDLabs 12.01FC1(F)C(N=C(OC1)N)(c3cc(NC(=O)c2ncc(OCC)cc2)ccc3F)C
FormulaC19 H19 F3 N4 O3
Name5-Ethoxy-pyridine-2-carboxylic acid [3-((R)-2-amino-5,5-difluoro-4-methyl-5,6-dihydro-4H-[1,3]oxazin-4-yl)-4-fluoro-phenyl]-amide
ChEMBLCHEMBL2347367
DrugBank
ZINCZINC000095601198
PDB chain3zlq Chain B Residue 1398 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3zlq Beta-Secretase (Bace1) Inhibitors with High in Vivo Efficacy Suitable for Clinical Evaluation in Alzheimer'S Disease.
Resolution2.1 Å
Binding residue
(original residue number in PDB)		S26 R28 G29 Y30 D48 Y87 W131 D241 S242 G243 T245 A347
Binding residue
(residue number reindexed from 1)		S12 R14 G15 Y16 D34 Y73 W117 D218 S219 G220 T222 A320
Annotation score1
Binding affinityMOAD: ic50=0.904uM
BindingDB: IC50=904nM
Enzymatic activity
Catalytic site (original residue number in PDB) D48 S51 N53 A55 Y87 D241 T244
Catalytic site (residue number reindexed from 1) D34 S37 N39 A41 Y73 D218 T221
Enzyme Commision number 3.4.23.45: memapsin 1.
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:3zlq, PDBe:3zlq, PDBj:3zlq
PDBsum3zlq
PubMed23590342
UniProtQ9Y5Z0|BACE2_HUMAN Beta-secretase 2 (Gene Name=BACE2)

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