Structure of PDB 4x7i Chain A Binding Site BS01

Receptor Information
>4x7i Chain A (length=389) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RGSFVEMVDNLRGKSGQGYYVEMTVGSPPQTLNILVDTGSSNFAVGAAPH
PFLHRYYQRQLSSTYRDLRKGVYVPYTQGKWEGELGTDLVSIPHGPNVTV
RANIAAITESDKFFINGSNWEGILGLAYAEIARPDDSLEPFFDSLVKQTH
VPNLFSLQLCGAGFPLNQSEVLASVGGSMIIGGIDHSLYTGSLWYTPIRR
EWYYEVIIVRVEINGQDLKMDCKEYNYDKSIVDSGTTNLRLPKKVFEAAV
KSIKAASSTEKFPDGFWLGEQLVCWQAGTTPWNIFPVISLYLMGEVTNQS
FRITILPQQYLRPVEDVATSQDDCYKFAISQSSTGTVMGAVIMEGFYVVF
DRARKRIGFAVSACHVHDEFRTAAVEGPFVTLDMDCGYN
Ligand information
Ligand ID3YS
InChIInChI=1S/C18H16F2N4O2S/c19-11-1-4-15(22-6-11)16(25)23-12-2-3-14(20)13(5-12)18-9-26-7-10(18)8-27-17(21)24-18/h1-6,10H,7-9H2,(H2,21,24)(H,23,25)/t10-,18-/m0/s1
InChIKeyNIDRNVHMMDAAIK-YPMLDQLKSA-N
SMILES
SoftwareSMILES
CACTVS 3.385NC1=N[C]2(COC[CH]2CS1)c3cc(NC(=O)c4ccc(F)cn4)ccc3F
CACTVS 3.385NC1=N[C@]2(COC[C@H]2CS1)c3cc(NC(=O)c4ccc(F)cn4)ccc3F
ACDLabs 12.01Fc1ccc(nc1)C(=O)Nc2cc(c(F)cc2)C43N=C(SCC3COC4)N
OpenEye OEToolkits 1.9.2c1cc(c(cc1NC(=O)c2ccc(cn2)F)[C@]34COC[C@H]3CSC(=N4)N)F
OpenEye OEToolkits 1.9.2c1cc(c(cc1NC(=O)c2ccc(cn2)F)C34COCC3CSC(=N4)N)F
FormulaC18 H16 F2 N4 O2 S
NameN-{3-[(4aS,7aS)-2-amino-4a,5-dihydro-4H-furo[3,4-d][1,3]thiazin-7a(7H)-yl]-4-fluorophenyl}-5-fluoropyridine-2-carboxamide
ChEMBLCHEMBL2396989
DrugBankDB12547
ZINCZINC000070466423
PDB chain4x7i Chain A Residue 401 [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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PDB4x7i The Potent BACE1 Inhibitor LY2886721 Elicits Robust Central A beta Pharmacodynamic Responses in Mice, Dogs, and Humans.
Resolution1.77 Å
Binding residue
(original residue number in PDB)		S10 Q12 G13 L30 D32 S35 Y71 F108 D228 G230 T231 T232
Binding residue
(residue number reindexed from 1)		S15 Q17 G18 L35 D37 S40 Y76 F113 D233 G235 T236 T237
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=7.69,IC50=20.3nM
BindingDB: IC50=20nM
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 D233 T236
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:4x7i, PDBe:4x7i, PDBj:4x7i
PDBsum4x7i
PubMed25609634
UniProtP56817|BACE1_HUMAN Beta-secretase 1 (Gene Name=BACE1)

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