Structure of PDB 2xfi Chain A Binding Site BS01

Receptor Information
>2xfi Chain A (length=372) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EMVDNLRGKSGQGYYVEMTVGSPPQTLNILVDTGSSNFAVGAAPHPFLHR
YYQRQLSSTYRDLRKGVYVPYTQGKWEGELGTDLVSIPHGPQVTVRANIA
AITESDKFFIQGSNWEGILGLAYAEIARPDDSLEPFFDSLVKQTHVPNLF
SLQLCSVGGSMIIGGIDHSLYTGSLWYTPIRREWYYEVIIVRVEINGQDL
KMDCKEYNYDKSIVDSGTTNLRLPKKVFEAAVKSIKAASSTEKFPDGFWL
GEQLVCWQAGTTPWNIFPVISLYLMGEVTQQSFRITILPQQYLRPVEDVA
TSQDDCYKFAISQSSTGTVMGAVIMEGFYVVFDRARKRIGFAVSACHVHD
EFRTAAVEGPFVTLDMEDCGYN
Ligand information
Ligand IDXFI
InChIInChI=1S/C33H42N4O5S/c1-24(32(39)35-27-16-8-4-9-17-27)34-23-31(38)30(21-25-13-6-3-7-14-25)36-33(40)26-15-12-20-29(22-26)37(43(2,41)42)28-18-10-5-11-19-28/h3,5-7,10-15,18-20,22,24,27,30-31,34,38H,4,8-9,16-17,21,23H2,1-2H3,(H,35,39)(H,36,40)/t24-,30-,31+/m0/s1
InChIKeyPSSKPAZTPVDDNS-RJSONGRPSA-N
SMILES
SoftwareSMILES
CACTVS 3.352C[CH](NC[CH](O)[CH](Cc1ccccc1)NC(=O)c2cccc(c2)N(c3ccccc3)[S](C)(=O)=O)C(=O)NC4CCCCC4
OpenEye OEToolkits 1.6.1CC(C(=O)NC1CCCCC1)NCC(C(Cc2ccccc2)NC(=O)c3cccc(c3)N(c4ccccc4)S(=O)(=O)C)O
CACTVS 3.352C[C@H](NC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c2cccc(c2)N(c3ccccc3)[S](C)(=O)=O)C(=O)NC4CCCCC4
ACDLabs 10.04O=C(NC1CCCCC1)C(NCC(O)C(NC(=O)c3cccc(N(c2ccccc2)S(=O)(=O)C)c3)Cc4ccccc4)C
OpenEye OEToolkits 1.6.1C[C@@H](C(=O)NC1CCCCC1)NC[C@H]([C@H](Cc2ccccc2)NC(=O)c3cccc(c3)N(c4ccccc4)S(=O)(=O)C)O
FormulaC33 H42 N4 O5 S
NameN-((1S,2R)-3-(((1S)-2-(CYCLOHEXYLAMINO)-1-METHYL-2-OXOETHYL)AMINO)-2-HYDROXY-1-( PHENYLMETHYL)PROPYL)-3-((METHYLSULFONYL)(PHENYL)AMINO) BENZAMIDE
ChEMBLCHEMBL1210329
DrugBank
ZINCZINC000058603088
PDB chain2xfi Chain A Residue 1448 [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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PDB2xfi Bace-1 Inhibitors Using Novel Edge-to-Face Interaction with Arg-296
Resolution1.73 Å
Binding residue
(original residue number in PDB)		L91 D93 G95 S96 Y132 T133 Q134 F169 D289 G291 T292 T293 N294 R296 N446
Binding residue
(residue number reindexed from 1)		L30 D32 G34 S35 Y71 T72 Q73 F108 D215 G217 T218 T219 N220 R222 N372
Annotation score1
Binding affinityMOAD: ic50=15nM
PDBbind-CN: -logKd/Ki=7.82,IC50=15nM
Enzymatic activity
Catalytic site (original residue number in PDB) D93 S96 N98 A100 Y132 D289 T292
Catalytic site (residue number reindexed from 1) D32 S35 N37 A39 Y71 D215 T218
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:2xfi, PDBe:2xfi, PDBj:2xfi
PDBsum2xfi
PubMed20579874
UniProtP56817|BACE1_HUMAN Beta-secretase 1 (Gene Name=BACE1)

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