Structure of PDB 3zki Chain B Binding Site BS01

Receptor Information
>3zki Chain B (length=361) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LAMVDNLQGDSGRGYYLEMLIGTPPQKLQILVDTGSSNFAVAGTPHSYID
TYFDTERSSTYRSKGFDVTVKYTQGSWTGFVGEDLVTIPKGFNTSFLVNI
ATIFESENFFLPGIKWNGILGLAYATLAKPSSSLETFFDSLVTQANIPNV
FSMQMCGANGGSLVLGGIEPSLYKGDIWYTPIKEEWYYQIEILKLEIGGQ
SLNLDCREYNADKAIVDSGTTLLRLPQKVFDAVVEAVARASSDGFWTGSQ
LACWTTPWSYFPKISIYLRDENSSRSFRITILPQLYIQPMMGYECYRFGI
SPSTNALVIGATVMEGFYVIFDRAQKRVGFAASPCAEIAGAAVSEISGPF
STEDVASNCVP
Ligand information
Ligand IDWZV
InChIInChI=1S/C20H20F3N5O3/c1-19(9-16(29)28(2)18(24)27-19)12-4-3-5-13(8-12)26-17(30)15-7-6-14(10-25-15)31-11-20(21,22)23/h3-8,10H,9,11H2,1-2H3,(H2,24,27)(H,26,30)/t19-/m0/s1
InChIKeyZJFIBYCNZHIVEL-IBGZPJMESA-N
SMILES
SoftwareSMILES
CACTVS 3.385CN1C(=N[C](C)(CC1=O)c2cccc(NC(=O)c3ccc(OCC(F)(F)F)cn3)c2)N
CACTVS 3.385CN1C(=N[C@@](C)(CC1=O)c2cccc(NC(=O)c3ccc(OCC(F)(F)F)cn3)c2)N
ACDLabs 12.01O=C3N(C(=NC(c2cccc(NC(=O)c1ncc(OCC(F)(F)F)cc1)c2)(C)C3)N)C
OpenEye OEToolkits 1.9.2C[C@]1(CC(=O)N(C(=N1)N)C)c2cccc(c2)NC(=O)c3ccc(cn3)OCC(F)(F)F
OpenEye OEToolkits 1.9.2CC1(CC(=O)N(C(=N1)N)C)c2cccc(c2)NC(=O)c3ccc(cn3)OCC(F)(F)F
FormulaC20 H20 F3 N5 O3
Name5-(2,2,2-Trifluoro-ethoxy)-pyridine-2-carboxylic acid [3-((S)-2-amino-1,4-dimethyl-6-oxo-1,4,5,6-tetrahydro-pyrimidin-4-yl)-phenyl]-amide
ChEMBL
DrugBank
ZINCZINC000095920556
PDB chain3zki 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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PDB3zki Mapping the Conformational Space Accessible to Bace2 Using Surface Mutants and Co-Crystals with Fab-Fragments, Fynomers, and Xaperones
Resolution2.4 Å
Binding residue
(original residue number in PDB)		G27 G29 L46 D48 Y87 W131 D241 G243 T245 A347
Binding residue
(residue number reindexed from 1)		G12 G14 L31 D33 Y72 W116 D217 G219 T221 A311
Annotation score1
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:3zki, PDBe:3zki, PDBj:3zki
PDBsum3zki
PubMed23695257
UniProtQ9Y5Z0|BACE2_HUMAN Beta-secretase 2 (Gene Name=BACE2)

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