Structure of PDB 2iqg Chain A Binding Site BS01

Receptor Information
>2iqg Chain A (length=375) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SFVEMVDNLRGKSGQGYYVEMTVGSPPQTLNILVDTGSSNFAVGAAPHPF
LHRYYQRQLSSTYRDLRKGVYVPYTQGKWEGELGTDLVSIPHGPNVTVRA
NIAAITESDKFFINGSNWEGILGLAYAEIARPDDSLEPFFDSLVKQTHVP
NLFSLQLCGAEVLASVGGSMIIGGIDHSLYTGSLWYTPIRREWYYEVIIV
RVEINGQDLKMDCKEYNYDKSIVDSGTTNLRLPKKVFEAAVKSIKAASST
EKFPDGFWLGEQLVCWQAGTTPWNIFPVISLYLMGEVTNQSFRITILPQQ
YLRPVDDCYKFAISQSSTGTVMGAVIMEGFYVVFDRARKRIGFAVSACHV
HDEFRTAAVEGPFVTLDMEDCGYNI
Ligand information
Ligand IDF2I
InChIInChI=1S/C32H38F2IN3O3/c1-4-9-38(10-5-2)32(41)25-12-21(3)11-24(17-25)31(40)37-29(16-23-13-26(33)18-27(34)14-23)30(39)20-36-19-22-7-6-8-28(35)15-22/h6-8,11-15,17-18,29-30,36,39H,4-5,9-10,16,19-20H2,1-3H3,(H,37,40)/t29-,30+/m0/s1
InChIKeyFSQSHDXWJKXBPP-XZWHSSHBSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CCCN(CCC)C(=O)c1cc(cc(c1)C(=O)NC(Cc2cc(cc(c2)F)F)C(CNCc3cccc(c3)I)O)C
ACDLabs 10.04Ic1cc(ccc1)CNCC(O)C(NC(=O)c2cc(cc(C(=O)N(CCC)CCC)c2)C)Cc3cc(F)cc(F)c3
OpenEye OEToolkits 1.5.0CCCN(CCC)C(=O)c1cc(cc(c1)C(=O)N[C@@H](Cc2cc(cc(c2)F)F)[C@@H](CNCc3cccc(c3)I)O)C
CACTVS 3.341CCCN(CCC)C(=O)c1cc(C)cc(c1)C(=O)N[CH](Cc2cc(F)cc(F)c2)[CH](O)CNCc3cccc(I)c3
CACTVS 3.341CCCN(CCC)C(=O)c1cc(C)cc(c1)C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)CNCc3cccc(I)c3
FormulaC32 H38 F2 I N3 O3
NameN'-{(1S,2R)-1-(3,5-DIFLUOROBENZYL)-2-HYDROXY-3-[(3-IODOBENZYL)AMINO]PROPYL}-5-METHYL-N,N-DIPROPYLISOPHTHALAMIDE
ChEMBLCHEMBL373533
DrugBank
ZINCZINC000024904840
PDB chain2iqg Chain A Residue 801 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB2iqg Design, Synthesis, and Crystal Structure of Hydroxyethyl Secondary Amine-Based Peptidomimetic Inhibitors of Human beta-Secretase.
Resolution1.7 Å
Binding residue
(original residue number in PDB)		Q12 G13 D32 G34 S35 Y71 T72 Q73 G74 F108 I110 W115 Y198 D228 G230 T232
Binding residue
(residue number reindexed from 1)		Q15 G16 D35 G37 S38 Y74 T75 Q76 G77 F111 I113 W118 Y194 D224 G226 T228
Annotation score1
Binding affinityMOAD: ic50=5nM
PDBbind-CN: -logKd/Ki=8.30,IC50=5nM
BindingDB: IC50=5nM
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 D224 T227
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

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:2iqg, PDBe:2iqg, PDBj:2iqg
PDBsum2iqg
PubMed17300163
UniProtP56817|BACE1_HUMAN Beta-secretase 1 (Gene Name=BACE1)

[Back to BioLiP]