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Receptor Information

>3ivi 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]

SFVEMVDNLRGKSGQGYYVEMTVGSPPQTLNILVDTGSSNFAVGAAPHPF
LHRYYQRQLSSTYRDLRKGVYVPYTQGKWEGELGTDLVSIPHGPNVTVRA
NIAAITESDKFFINGSNWEGILGLAYAEIARPDDSLEPFFDSLVKQTHVP
NLFSLQLCGAGFPLNLASVGGSMIIGGIDHSLYTGSLWYTPIRREWYYEV
IIVRVEINGQDLKMDCKEYNYDKSIVDSGTTNLRLPKKVFEAAVKSIKAA
SSTEKFPDGFWLGEQLVCWQAGTTPWNIFPVISLYLMGEVTNQSFRITIL
PQQYLRPVEDDDCYKFAISQSSTGTVMGAVIMEGFYVVFDRARKRIGFAV
SACHVHDEFRTAAVEGPFVTLDMEDCGYNI

Ligand ID

2LI

InChI

InChI=1S/C29H36F2N4O2/c1-18(36)34-26(12-19-10-23(30)14-24(31)11-19)27(37)17-32-29(9-8-25-20(15-29)16-33-35-25)22-7-5-6-21(13-22)28(2,3)4/h5-7,10-11,13-14,16,26-27,32,37H,8-9,12,15,17H2,1-4H3,(H,33,35)(H,34,36)/t26-,27+,29-/m0/s1

InChIKey

BAILJXDQIBWAPX-GKRYNVPLSA-N

SMILES

Software	SMILES
CACTVS 3.352	CC(=O)N[CH](Cc1cc(F)cc(F)c1)[CH](O)CN[C]2(CCc3[nH]ncc3C2)c4cccc(c4)C(C)(C)C
OpenEye OEToolkits 1.7.0	CC(=O)NC(Cc1cc(cc(c1)F)F)C(CNC2(CCc3c(cn[nH]3)C2)c4cccc(c4)C(C)(C)C)O
OpenEye OEToolkits 1.7.0	CC(=O)N[C@@H](Cc1cc(cc(c1)F)F)[C@@H](CN[C@]2(CCc3c(cn[nH]3)C2)c4cccc(c4)C(C)(C)C)O
ACDLabs 11.02	Fc1cc(cc(F)c1)CC(NC(=O)C)C(O)CNC4(c2cccc(c2)C(C)(C)C)CCc3c(cnn3)C4
CACTVS 3.352	CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CN[C@]2(CCc3[nH]ncc3C2)c4cccc(c4)C(C)(C)C

Formula

C29 H36 F2 N4 O2

Name

N-[(1S,2R)-3-{[(5S)-5-(3-tert-butylphenyl)-4,5,6,7-tetrahydro-1H-indazol-5-yl]amino}-1-(3,5-difluorobenzyl)-2-hydroxypropyl]acetamide

PDB chain

3ivi Chain A Residue 1 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure

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Structure summary

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PDB	3ivi Design and synthesis of cell potent BACE-1 inhibitors: structure-activity relationship of P1' substituents.
Resolution	2.2 Å
Binding residue (original residue number in PDB)	D93 G95 S96 P131 Y132 T133 F169 Y259 I287 D289 G291 T292 T390 V393
Binding residue (residue number reindexed from 1)	D35 G37 S38 P73 Y74 T75 F111 Y197 I225 D227 G229 T230 T323 V326
Annotation score	1
Binding affinity	MOAD: ic50=12nM PDBbind-CN: -logKd/Ki=7.92,IC50=12nM

Catalytic site (original residue number in PDB)	D93 S96 N98 A100 Y132 D289 T292
Catalytic site (residue number reindexed from 1)	D35 S38 N40 A42 Y74 D227 T230
Enzyme Commision number	3.4.23.46: memapsin 2.

	Molecular Function
GO:0004190	aspartic-type endopeptidase activity

	Biological Process
GO:0006508	proteolysis

	Cellular Component
GO:0016020	membrane

PDB	RCSB:3ivi, PDBe:3ivi, PDBj:3ivi
PDBsum	3ivi
PubMed	19811916
UniProt	P56817\|BACE1_HUMAN Beta-secretase 1 (Gene Name=BACE1)

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Structure of PDB 3ivi Chain A Binding Site BS01