Structure of PDB 4gid Chain C Binding Site BS02

Receptor Information
>4gid Chain C (length=388) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SFVEMVDNLRGKSGQGYYVEMTVGSPPQTLNILVDTGSSNFAVGAAPHPF
LHRYYQRQLSSTYRDLRKGVYVPYTQGKWEGELGTDLVSIPHGPNVTVRA
NIAAITESDKFFINGSNWEGILGLAYAEIARPDDSLEPFFDSLVKQTHVP
NLFSLQLCGAGFPLNQSEVLASVGGSMIIGGIDHSLYTGSLWYTPIRREW
YYEVIIVRVEINGQDLKMDCKEYNYDKSIVDSGTTNLRLPKKVFEAAVKS
IKAASSTEKFPDGFWLGEQLVCWQAGTTPWNIFPVISLYLMGEVTNQSFR
ITILPQQYLRPVEDVATSQDDCYKFAISQSSTGTVMGAVIMEGFYVVFDR
ARKRIGFAVSACHVHDEFRTAAVEGPFVTLDMEDCGYN
Ligand information
Ligand IDLPD
InChIInChI=1S/C5H10N2O/c6-5(8)4-2-1-3-7-4/h4,7H,1-3H2,(H2,6,8)/t4-/m0/s1
InChIKeyVLJNHYLEOZPXFW-BYPYZUCNSA-N
SMILES
SoftwareSMILES
CACTVS 3.341NC(=O)[CH]1CCCN1
CACTVS 3.341NC(=O)[C@@H]1CCCN1
OpenEye OEToolkits 1.5.0C1CC(NC1)C(=O)N
OpenEye OEToolkits 1.5.0C1C[C@H](NC1)C(=O)N
ACDLabs 10.04O=C(N)C1NCCC1
FormulaC5 H10 N2 O
NameL-PROLINAMIDE
ChEMBLCHEMBL1222059
DrugBank
ZINCZINC000000391898
PDB chain4gid Chain C Residue 502 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4gid Structure-based design of highly selective beta-secretase inhibitors: synthesis, biological evaluation, and protein-ligand X-ray crystal structure.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		G56 C203 A205 L209 S217 V218
Binding residue
(residue number reindexed from 1)		G11 C158 A160 L164 S172 V173
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) D80 S83 N85 A87 Y119 D276 T279
Catalytic site (residue number reindexed from 1) D35 S38 N40 A42 Y74 D231 T234
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:4gid, PDBe:4gid, PDBj:4gid
PDBsum4gid
PubMed22954357
UniProtP56817|BACE1_HUMAN Beta-secretase 1 (Gene Name=BACE1)

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