Structure of PDB 2g94 Chain C Binding Site BS01

Receptor Information
>2g94 Chain C (length=389) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GSFVEMVDNLRGKSGQGYYVEMTVGSPPQTLNILVDTGSSNFAVGAAPHP
FLHRYYQRQLSSTYRDLRKGVYVPYTQGKWEGELGTDLVSIPHGPNVTVR
ANIAAITESDKFFINGSNWEGILGLAYAEIARPDDSLEPFFDSLVKQTHV
PNLFSLQLCGAGFPLNQSEVLASVGGSMIIGGIDHSLYTGSLWYTPIRRE
WYYEVIIVRVEINGQDLKMDCKEYNYDKSIVDSGTTNLRLPKKVFEAAVK
SIKAASSTEKFPDGFWLGEQLVCWQAGTTPWNIFPVISLYLMGEVTNQSF
RITILPQQYLRPVEDVATSQDDCYKFAISQSSTGTVMGAVIMEGFYVVFD
RARKRIGFAVSACHVHDEFRTAAVEGPFVTLDMEDCGYN
Ligand information
Ligand IDZPQ
InChIInChI=1S/C30H54N6O8S/c1-17(2)11-23(25(37)12-20(7)27(38)34-26(19(5)6)29(40)31-14-18(3)4)32-28(39)24(15-45(10,42)43)33-30(41)44-16-36-22(9)13-21(8)35-36/h13,17-20,23-26,37H,11-12,14-16H2,1-10H3,(H,31,40)(H,32,39)(H,33,41)(H,34,38)/t20-,23+,24+,25+,26+/m1/s1
InChIKeyOFAZWNGNAATRSH-GWCXRDAXSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0Cc1cc(n(n1)COC(=O)NC(CS(=O)(=O)C)C(=O)NC(CC(C)C)C(CC(C)C(=O)NC(C(C)C)C(=O)NCC(C)C)O)C
CACTVS 3.341CC(C)CNC(=O)[CH](NC(=O)[CH](C)C[CH](O)[CH](CC(C)C)NC(=O)[CH](C[S](C)(=O)=O)NC(=O)OCn1nc(C)cc1C)C(C)C
OpenEye OEToolkits 1.5.0Cc1cc(n(n1)COC(=O)N[C@@H](CS(=O)(=O)C)C(=O)N[C@@H](CC(C)C)[C@H](C[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)NCC(C)C)O)C
CACTVS 3.341CC(C)CNC(=O)[C@@H](NC(=O)[C@H](C)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](C[S](C)(=O)=O)NC(=O)OCn1nc(C)cc1C)C(C)C
ACDLabs 10.04O=C(OCn1nc(cc1C)C)NC(C(=O)NC(CC(C)C)C(O)CC(C(=O)NC(C(=O)NCC(C)C)C(C)C)C)CS(=O)(=O)C
FormulaC30 H54 N6 O8 S
NameN~2~-[(2R,4S,5S)-5-{[N-{[(3,5-DIMETHYL-1H-PYRAZOL-1-YL)METHOXY]CARBONYL}-3-(METHYLSULFONYL)-L-ALANYL]AMINO}-4-HYDROXY-2,7-DIMETHYLOCTANOYL]-N-ISOBUTYL-L-VALINAMIDE
ChEMBLCHEMBL448008
DrugBank
ZINCZINC000024805568
PDB chain2g94 Chain C Residue 3001 [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]
PDB2g94 Design, synthesis and X-ray structure of protein-ligand complexes: important insight into selectivity of memapsin 2 (beta-secretase) inhibitors.
Resolution1.86 Å
Binding residue
(original residue number in PDB)		G13 D32 G34 P70 Y71 T72 Q73 F108 Y198 D228 G230 T231 T232 R235
Binding residue
(residue number reindexed from 1)		G17 D36 G38 P74 Y75 T76 Q77 F112 Y202 D232 G234 T235 T236 R239
Annotation score1
Binding affinityMOAD: Ki=0.3nM
BindingDB: Ki=0.300000nM
Enzymatic activity
Catalytic site (original residue number in PDB) D32 S35 N37 A39 Y71 D228 T231
Catalytic site (residue number reindexed from 1) D36 S39 N41 A43 Y75 D232 T235
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:2g94, PDBe:2g94, PDBj:2g94
PDBsum2g94
PubMed16620080
UniProtP56817|BACE1_HUMAN Beta-secretase 1 (Gene Name=BACE1)

[Back to BioLiP]