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Receptor Information

>3uqu Chain A (length=374) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

RGSFVEMVDNLRGKSGQGYYVEMTVGSPPQTLNILVDTGSSNFAVGAAPH
PFLHRYYQRQLSSTYRDLRKGVYVPYTQGAWAGELGTDLVSIPHGPNVTV
RANIAAITESDKFFINGSNWEGILGLAYAEIARPDDSLEPFFDSLVKQTH
VPNLFSLQLCGAVGGSMIIGGIDHSLYTGSLWYTPIRREWYYEVIIVRVE
INGQDLKMDCKEYNYDKSIVDSGTTNLRLPKKVFEAAVKSIKAASSTEKF
PDGFWLGEQLVCWQAGTTPWNIFPVISLYLMGEVTNQSFRITILPQQYLR
PVESQDDCYKFAISQSSTGTVMGAVIMEGFYVVFDRARKRIGFAVSACHV
HDEFRTAAVEGPFVTLDMEDCGYN

Ligand ID

ZPX

InChI

InChI=1S/C31H34FN5O5S/c1-21(23-10-12-26(32)13-11-23)34-30(39)24-17-25(19-27(18-24)36(2)43(3,41)42)31(40)35-28(16-22-8-5-4-6-9-22)29(38)20-37-15-7-14-33-37/h4-15,17-19,21,28-29,38H,16,20H2,1-3H3,(H,34,39)(H,35,40)/t21-,28+,29+/m1/s1

InChIKey

YTBFVFURRJQMRL-AUDJAPFVSA-N

SMILES

Software	SMILES
OpenEye OEToolkits 1.7.6	C[C@H](c1ccc(cc1)F)NC(=O)c2cc(cc(c2)N(C)S(=O)(=O)C)C(=O)N[C@@H](Cc3ccccc3)[C@H](Cn4cccn4)O
OpenEye OEToolkits 1.7.6	CC(c1ccc(cc1)F)NC(=O)c2cc(cc(c2)N(C)S(=O)(=O)C)C(=O)NC(Cc3ccccc3)C(Cn4cccn4)O
CACTVS 3.370	C[CH](NC(=O)c1cc(cc(c1)C(=O)N[CH](Cc2ccccc2)[CH](O)Cn3cccn3)N(C)[S](C)(=O)=O)c4ccc(F)cc4
ACDLabs 12.01	Fc1ccc(cc1)C(NC(=O)c2cc(cc(N(C)S(=O)(=O)C)c2)C(=O)NC(C(O)Cn3nccc3)Cc4ccccc4)C
CACTVS 3.370	C[C@@H](NC(=O)c1cc(cc(c1)C(=O)N[C@@H](Cc2ccccc2)[C@@H](O)Cn3cccn3)N(C)[S](C)(=O)=O)c4ccc(F)cc4

Formula

C31 H34 F N5 O5 S

Name

N-[(1R)-1-(4-fluorophenyl)ethyl]-N'-[(2S,3S)-3-hydroxy-1-phenyl-4-(1H-pyrazol-1-yl)butan-2-yl]-5-[methyl(methylsulfonyl)amino]benzene-1,3-dicarboxamide

PDB chain

3uqu 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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Structure summary

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PDB	3uqu Flexibility of the Flap in the Active Site of BACE1 as Revealed by Crystal Structures and MD simulations
Resolution	1.7 Å
Binding residue (original residue number in PDB)	Q12 G13 L30 D32 Y71 T72 Q73 F108 W115 D228 G230 T232 N233 R235 A335
Binding residue (residue number reindexed from 1)	Q17 G18 L35 D37 Y76 T77 Q78 F113 W120 D221 G223 T225 N226 R228 A324
Annotation score	1

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.

	Molecular Function
GO:0004190	aspartic-type endopeptidase activity

	Biological Process
GO:0006508	proteolysis

	Cellular Component
GO:0016020	membrane

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

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Structure of PDB 3uqu Chain A Binding Site BS01