Structure of PDB 3zlq Chain A Binding Site BS01

Receptor Information
>3zlq Chain A (length=367) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LAMVDNLQGDSGRGYYLEMLIGTPPQKLQILVDTGSSNFAVAGTPHSYID
TYFDTERSSTYRSKGFDVTVKYTQGSWTGFVGEDLVTIPKGFNTSFLVNI
ATIFESENFFLPGIKWNGILGLAYATLAKPSSSLETFFDSLVTQANIPNV
FSMQMCGAGGGSLVLGGIEPSLYKGDIWYTPIKEEWYYQIEILKLEIGGQ
SLNLDCREYNADKAIVDSGTTLLRLPQKVFDAVVEAVARASDGFWTGSQL
ACWTNSETPWSYFPKISIYLRDENSSRSFRITILPQLYIQPMMGAGLNYE
CYRFGISPSTNALVIGATVMEGFYVIFDRAQKRVGFAASPCAEIAGAAVS
EISGPFSTEDVASNCVP
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 A 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)		G29 Y30 L46 D48 Y87 F124 D241 S242 G243 T245 A347
Binding residue
(residue number reindexed from 1)		G14 Y15 L31 D33 Y72 F109 D217 S218 G219 T221 A317
Annotation score1
Binding affinityMOAD: ic50=0.904uM
PDBbind-CN: -logKd/Ki=6.04,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) D33 S36 N38 A40 Y72 D217 T220
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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