Structure of PDB 2hiz Chain B Binding Site BS01

Receptor Information
>2hiz Chain B (length=372) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SFVEMVDNLRGKSGQGYYVEMTVGSPPQTLNILVDTGSSNFAVGAAPHPF
LHRYYQRQLSSTYRDLRKGVYVPYTQGKWEGELGTDLVSIPHGPNVTVRA
NIAAITESDKFFINGSNWEGILGLAYAEIARPDDSLEPFFDSLVKQTHVP
NLFSLQLCGAASVGGSMIIGGIDHSLYTGSLWYTPIRREWYYEVIIVRVE
INGQDLKMDCKEYNYDKSIVDSGTTNLRLPKKVFEAAVKSIKAASSTEKF
PDGFWLGEQLVCWQAGTTPWNIFPVISLYLMGEVTNQSFRITILPQQYLR
PVEDCYKFAISQSSTGTVMGAVIMEGFYVVFDRARKRIGFAVSACHVHDE
FRTAAVEGPFVTLDMEDCGYNI
Ligand information
Ligand IDLIJ
InChIInChI=1S/C36H49N3O7S/c1-4-13-31(14-5-2)47(43,44)26-33(39-36(42)46-25-28-17-10-7-11-18-28)35(41)38-32(22-27-15-8-6-9-16-27)34(40)24-37-23-29-19-12-20-30(21-29)45-3/h6-12,15-21,31-34,37,40H,4-5,13-14,22-26H2,1-3H3,(H,38,41)(H,39,42)/t32-,33+,34+/m0/s1
InChIKeyFJYALDRNDKNYKU-LBFZIJHGSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CCCC(CCC)S(=O)(=O)CC(C(=O)NC(Cc1ccccc1)C(CNCc2cccc(c2)OC)O)NC(=O)OCc3ccccc3
CACTVS 3.341CCCC(CCC)[S](=O)(=O)C[CH](NC(=O)OCc1ccccc1)C(=O)N[CH](Cc2ccccc2)[CH](O)CNCc3cccc(OC)c3
CACTVS 3.341CCCC(CCC)[S](=O)(=O)C[C@@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCc3cccc(OC)c3
ACDLabs 10.04O=S(=O)(C(CCC)CCC)CC(NC(=O)OCc1ccccc1)C(=O)NC(Cc2ccccc2)C(O)CNCc3cc(OC)ccc3
OpenEye OEToolkits 1.5.0CCCC(CCC)S(=O)(=O)C[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@@H](CNCc2cccc(c2)OC)O)NC(=O)OCc3ccccc3
FormulaC36 H49 N3 O7 S
NameBENZYL [(1S)-2-({(1S,2R)-1-BENZYL-2-HYDROXY-3-[(3-METHOXYBENZYL)AMINO]PROPYL}AMINO)-2-OXO-1-{[(1-PROPYLBUTYL)SULFONYL]METHYL}ETHYL]CARBAMATE
ChEMBL
DrugBank
ZINCZINC000024813442
PDB chain2hiz Chain B Residue 802 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB2hiz Design of potent inhibitors of human beta-secretase. Part 1.
Resolution2.5 Å
Binding residue
(original residue number in PDB)		G13 D32 G34 S35 P70 Y71 T72 Q73 F108 W115 Y198 D228 G230 T231 R235
Binding residue
(residue number reindexed from 1)		G16 D35 G37 S38 P73 Y74 T75 Q76 F111 W118 Y191 D221 G223 T224 R228
Annotation score1
Binding affinityMOAD: ic50=112nM
Enzymatic activity
Catalytic site (original residue number in PDB) D32 S35 N37 A39 Y71 D228 T231
Catalytic site (residue number reindexed from 1) D35 S38 N40 A42 Y74 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:2hiz, PDBe:2hiz, PDBj:2hiz
PDBsum2hiz
PubMed17046251
UniProtP56817|BACE1_HUMAN Beta-secretase 1 (Gene Name=BACE1)

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