Structure of PDB 4i1c Chain A Binding Site BS03

Receptor Information
>4i1c Chain A (length=378) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
FVEMVDNLRGKSGQGYYVEMTVGSPPQTLNILVDTGSSNFAVGAAPHPFL
HRYYQRQLSSTYRDLRKGVYVPYTQGKWEGELGTDLVSIPHGPNVTVRAN
IAAITESDKFFINGSNWEGILGLAYAEIARPDDSLEPFFDSLVKQTHVPN
LFSLQLCGGSMIIGGIDHSLYTGSLWYTPIRREWYYEVIIVRVEINGQDL
KMDCKEYNYDKSIVDSGTTNLRLPKKVFEAAVKSIKAASSTEKFPDGFWL
GEQLVCWQAGTTPWNIFPVISLYLMGEVTNQSFRITILPQQYLRPVEDVA
TSQDDCYKFAISQSSTGTVMGAVIMEGFYVVFDRARKRIGFAVSACRTAA
VEGPFVTLDMEDCGYNIPQTDESRSHHH
Ligand information
Ligand ID1BE
InChIInChI=1S/C24H27ClN4O2S/c1-4-5-21-18(19(13-32-21)15-11-26-27-12-15)9-20(23(30)31)28-22-17-7-6-16(25)8-14(17)10-24(2,3)29-22/h6-8,11-13,20H,4-5,9-10H2,1-3H3,(H,26,27)(H,28,29)(H,30,31)/t20-/m0/s1
InChIKeyGZLUSHWHRPZJDJ-FQEVSTJZSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=C(O)C(NC2=NC(C)(C)Cc1cc(Cl)ccc12)Cc4c(scc4c3cnnc3)CCC
OpenEye OEToolkits 1.7.6CCCc1c(c(cs1)c2c[nH]nc2)C[C@@H](C(=O)O)NC3=NC(Cc4c3ccc(c4)Cl)(C)C
CACTVS 3.370CCCc1scc(c1C[C@H](NC2=NC(C)(C)Cc3cc(Cl)ccc23)C(O)=O)c4c[nH]nc4
OpenEye OEToolkits 1.7.6CCCc1c(c(cs1)c2c[nH]nc2)CC(C(=O)O)NC3=NC(Cc4c3ccc(c4)Cl)(C)C
CACTVS 3.370CCCc1scc(c1C[CH](NC2=NC(C)(C)Cc3cc(Cl)ccc23)C(O)=O)c4c[nH]nc4
FormulaC24 H27 Cl N4 O2 S
NameN-(6-chloro-3,3-dimethyl-3,4-dihydroisoquinolin-1-yl)-3-[2-propyl-4-(1H-pyrazol-4-yl)thiophen-3-yl]-L-alanine
ChEMBL
DrugBank
ZINCZINC000095921209
PDB chain4i1c Chain A Residue 504 [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]
PDB4i1c Design and synthesis of thiophene dihydroisoquinolines as novel BACE1 inhibitors.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		Q73 G74 D93 Y132 G135 K168 F169 I171 G291 T292 T293
Binding residue
(residue number reindexed from 1)		Q14 G15 D34 Y73 G76 K109 F110 I112 G217 T218 T219
Annotation score1
Binding affinityMOAD: ic50=0.4uM
PDBbind-CN: -logKd/Ki=8.10,IC50=0.008uM
Enzymatic activity
Catalytic site (original residue number in PDB) D93 S96 N98 A100 Y132 D289 T292
Catalytic site (residue number reindexed from 1) D34 S37 N39 A41 Y73 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

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:4i1c, PDBe:4i1c, PDBj:4i1c
PDBsum4i1c
PubMed23570791
UniProtP56817|BACE1_HUMAN Beta-secretase 1 (Gene Name=BACE1)

[Back to BioLiP]