Structure of PDB 2f3e Chain B Binding Site BS01

Receptor Information
>2f3e Chain B (length=377) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SFVEMVDNLRGKSGQGYYVEMTVGSPPQTLNILVDTGSSNFAVGAAPHPF
LHRYYQRQLSSTYRDLRKGVYVPYTQGKWEGELGTDLVSIPHGPNVTVRA
NIAAITESDKFFINGSNWEGILGLAYAEIARPDDSLEPFFDSLVKQTHVP
NLFSLQLCGASVGGSMIIGGIDHSLYTGSLWYTPIRREWYYEVIIVRVEI
NGQDLKMDCKEYNYDKSIVDSGTTNLRLPKKVFEAAVKSIKAASSTEKFP
DGFWLGEQLVCWQAGTTPWNIFPVISLYLMGEVTNQSFRITILPQQYLRP
VEDVATSQDDCYKFAISQSSTGTVMGAVIMEGFYVVFDRARKRIGFAVSA
CHVHDEFRTAAVEGPFVTLDMEDCGYN
Ligand information
Ligand IDAXQ
InChIInChI=1S/C31H55N5O7S2/c1-9-10-13-32-29(41)25(19(2)3)36-26(38)20(4)16-24(37)22-17-44-14-11-12-15-45-18-23(35-30(42)43-31(6,7)8)28(40)33-21(5)27(39)34-22/h11-12,19-25,37H,9-10,13-18H2,1-8H3,(H,32,41)(H,33,40)(H,34,39)(H,35,42)(H,36,38)/b12-11+/t20-,21+,22+,23+,24+,25+/m1/s1
InChIKeyYFVXRNZNJJXEKV-DYASFXQMSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CCCCNC(=O)[C@H](C(C)C)NC(=O)[C@H](C)C[C@@H]([C@@H]1CSC\C=C\CSC[C@@H](C(=O)N[C@H](C(=O)N1)C)NC(=O)OC(C)(C)C)O
CACTVS 3.341CCCCNC(=O)[C@@H](NC(=O)[C@H](C)C[C@H](O)[C@@H]1CSC/C=C/CSC[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](C)C(=O)N1)C(C)C
OpenEye OEToolkits 1.5.0CCCCNC(=O)C(C(C)C)NC(=O)C(C)CC(C1CSCC=CCSCC(C(=O)NC(C(=O)N1)C)NC(=O)OC(C)(C)C)O
CACTVS 3.341CCCCNC(=O)[CH](NC(=O)[CH](C)C[CH](O)[CH]1CSCC=CCSC[CH](NC(=O)OC(C)(C)C)C(=O)N[CH](C)C(=O)N1)C(C)C
ACDLabs 10.04O=C(NCCCC)C(NC(=O)C(C)CC(O)C1NC(=O)C(NC(=O)C(NC(=O)OC(C)(C)C)CSCC=CCSC1)C)C(C)C
FormulaC31 H55 N5 O7 S2
Name{(E)-(3R,6S,9R)-3-[(1S,3R)-3-((S)-1 -BUTYLCARBAMOYL-2-METHYL-PROPYLCARB AMOYL)-1-HYDROXY-BUTYL]-6-METHYL-5, 8-DIOXO-1,11-DITHIA-4,7-DIAZA-CYCLO PENTADEC-13-EN-9-YL}-CARBAMIC ACID TERT-BUTYL ESTER
ChEMBLCHEMBL377149
DrugBank
ZINCZINC000024748886
PDB chain2f3e Chain B Residue 602 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2f3e Structure-based design and synthesis of macroheterocyclic peptidomimetic inhibitors of the aspartic protease beta-site amyloid precursor protein cleaving enzyme (BACE).
Resolution2.11 Å
Binding residue
(original residue number in PDB)		Q12 G13 L30 D32 G34 P70 Y71 T72 Q73 Y198 D228 G230 T232
Binding residue
(residue number reindexed from 1)		Q15 G16 L33 D35 G37 P73 Y74 T75 Q76 Y190 D220 G222 T224
Annotation score1
Binding affinityMOAD: ic50=156nM
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 D220 T223
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:2f3e, PDBe:2f3e, PDBj:2f3e
PDBsum2f3e
PubMed16854060
UniProtP56817|BACE1_HUMAN Beta-secretase 1 (Gene Name=BACE1)

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