Structure of PDB 3buf Chain A Binding Site BS01

Receptor Information
>3buf Chain A (length=359) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RGSFVEMVDNLRGKSGQGYYVEMTVGSPPQTLNILVDTGSSNFAVGAAPH
PFLHRYYQRQLSSTYRDLRKGVYVPYTQGKWEGELGTDLVSIPHGPNVTV
RANIAAITESDKFFINGSNWEGILGLAYAEIARPDDSLEPFFDSLVKQTH
VPNLFSLQLCGSVGGSMIIGGIDHSLYTGSLWYTPIRREWYYEVIIVRVE
INGQDLKMDCKEYNYDKSIVDSGTTNLRLPKKVFEAAVASIKAASSFPDG
FWLGEQLVCWQAWNIFPVISLYLMGEVTNQSFRITILPQQYLRPVDCYKF
AISQSSTGTVMGAVIMEGFYVVFDRARKRIGFAVSACHRTAAVEGPFVTL
DMEDCGYNI
Ligand information
Ligand IDAEG
InChIInChI=1S/C9H13NO/c1-7(10)6-8-2-4-9(11)5-3-8/h2-5,7,11H,6,10H2,1H3/t7-/m1/s1
InChIKeyGIKNHHRFLCDOEU-SSDOTTSWSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0C[C@H](Cc1ccc(cc1)O)N
CACTVS 3.341C[C@@H](N)Cc1ccc(O)cc1
CACTVS 3.341C[CH](N)Cc1ccc(O)cc1
OpenEye OEToolkits 1.5.0CC(Cc1ccc(cc1)O)N
ACDLabs 10.04Oc1ccc(cc1)CC(N)C
FormulaC9 H13 N O
Name4-[(2R)-2-aminopropyl]phenol
ChEMBLCHEMBL1230845
DrugBank
ZINCZINC000000000373
PDB chain3buf Chain A Residue 394 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3buf Tyramine fragment binding to BACE-1
Resolution2.3 Å
Binding residue
(original residue number in PDB)		D32 F108 G230
Binding residue
(residue number reindexed from 1)		D37 F113 G223
Annotation score1
Binding affinityMOAD: Kd=800uM
PDBbind-CN: -logKd/Ki=3.10,Kd=800uM
Enzymatic activity
Catalytic site (original residue number in PDB) D32 S35 N37 A39 Y71 D228 T231
Catalytic site (residue number reindexed from 1) D37 S40 N42 A44 Y76 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:3buf, PDBe:3buf, PDBj:3buf
PDBsum3buf
PubMed18226904
UniProtP56817|BACE1_HUMAN Beta-secretase 1 (Gene Name=BACE1)

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