Structure of PDB 4gmi Chain A Binding Site BS01

Receptor Information
>4gmi Chain A (length=380) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GSFVEMVDNLRGKSGQGYYVEMTVGSPPQTLNILVDTGSSNFAVGAAPHP
FLHRYYQRQLSSTYRDLRKGVYVPYTQGKWEGELGTDLVSIPHGPNVTVR
ANIAAITESDKFFINGSNWEGILGLAYAEIARPDDSLEPFFDSLVKQTHV
PNLFSLQLCGALASVGGSMIIGGIDHSLYTGSLWYTPIRREWYYEVIIVR
VEINGQDLKMDCKEYNYDKSIVDSGTTNLRLPKKVFEAAVKSIKAASSTE
KFPDGFWLGEQLVCWQAGTTPWNIFPVISLYLMGEVTNQSFRITILPQQY
LRPVEDVATSQDDCYKFAISQSSTGTVMGAVIMEGFYVVFDRARKRIGFA
VSACHVHDEFRTAAVEGPFVTLDMEDCGYN
Ligand information
Ligand ID0XA
InChIInChI=1S/C29H41N3O5/c1-19-13-20-15-21(14-19)26(35)32-22(18-36-12-10-8-7-9-11-23(20)33)24(34)16-31-29(5,6)27-30-17-25(37-27)28(2,3)4/h8,10,13-15,17,22,24,31,34H,7,9,11-12,16,18H2,1-6H3,(H,32,35)/b10-8+/t22-,24+/m0/s1
InChIKeyPYRAVCNCGMDZRY-BDCWSOESSA-N
SMILES
SoftwareSMILES
CACTVS 3.370Cc1cc2cc(c1)C(=O)N[C@@H](COC/C=C/CCCC2=O)[C@H](O)CNC(C)(C)c3oc(cn3)C(C)(C)C
OpenEye OEToolkits 1.7.6Cc1cc2cc(c1)C(=O)NC(COCC=CCCCC2=O)C(CNC(C)(C)c3ncc(o3)C(C)(C)C)O
OpenEye OEToolkits 1.7.6Cc1cc2cc(c1)C(=O)N[C@@H](COC/C=C/CCCC2=O)[C@@H](CNC(C)(C)c3ncc(o3)C(C)(C)C)O
CACTVS 3.370Cc1cc2cc(c1)C(=O)N[CH](COCC=CCCCC2=O)[CH](O)CNC(C)(C)c3oc(cn3)C(C)(C)C
ACDLabs 12.01O=C1c3cc(cc(C(=O)NC(COCC=CCCC1)C(O)CNC(c2ncc(o2)C(C)(C)C)(C)C)c3)C
FormulaC29 H41 N3 O5
Name(4S,8E)-4-[(1R)-2-{[2-(5-tert-butyl-1,3-oxazol-2-yl)propan-2-yl]amino}-1-hydroxyethyl]-16-methyl-6-oxa-3-azabicyclo[12.3.1]octadeca-1(18),8,14,16-tetraene-2,13-dione
ChEMBL
DrugBank
ZINCZINC000098207886
PDB chain4gmi 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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PDB4gmi Design and synthesis of novel BACE-1 inhibitors
Resolution1.8 Å
Binding residue
(original residue number in PDB)		L30 D32 G34 S35 P70 Y71 T72 Q73 Y198 D228 G230
Binding residue
(residue number reindexed from 1)		L34 D36 G38 S39 P74 Y75 T76 Q77 Y193 D223 G225
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) D32 S35 N37 A39 Y71 D228 T231
Catalytic site (residue number reindexed from 1) D36 S39 N41 A43 Y75 D223 T226
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:4gmi, PDBe:4gmi, PDBj:4gmi
PDBsum4gmi
PubMed
UniProtP56817|BACE1_HUMAN Beta-secretase 1 (Gene Name=BACE1)

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