Structure of PDB 2ohn Chain A Binding Site BS01

Receptor Information

>2ohn Chain A (length=377) Species: 9606 (Homo sapiens)

FVEMVDNLRGKSGQGYYVEMTVGSPPQTLNILVDTGSSNFAVGAAPHPFL
HRYYQRQLSSTYRDLRKGVYVPYTQGKWEGELGTDLVSIPHGPNVTVRAN
IAAITESDKFFINGSNWEGILGLAYAEIARPDDSLEPFFDSLVKQTHVPN
LFSLQLCGAASVGGSMIIGGIDHSLYTGSLWYTPIRREWYYEVIIVRVEI
NGQDLKMDCKEYNYDKSIVDSGTTNLRLPKKVFEAAVKSIKAASSTEKFP
DGFWLGEQLVCWQAGTTPWNIFPVISLYLMGEVTNQSFRITILPQQYLRP
VEDVATSQDDCYKFAISQSSTGTVMGAVIMEGFYVVFDRARKRIGFAVSA
CHVHDEFRTAAVEGPFVTLDMEDCGYN

Ligand information

• Ligand ID: 4FP
• InChI: InChI=1S/C12H16FN/c13-12-3-1-10(2-4-12)9-11-5-7-14-8-6-11/h1-4,11,14H,5-9H2
• InChIKey: JLAKCHGEEBPDQI-UHFFFAOYSA-N
• SMILES:
  OpenEye OEToolkits 1.5.0: c1cc(ccc1CC2CCNCC2)F
  CACTVS 3.341: Fc1ccc(CC2CCNCC2)cc1
  ACDLabs 10.04: Fc1ccc(cc1)CC2CCNCC2
• Formula: C12 H16 F N
• Name: 4-(4-FLUOROBENZYL)PIPERIDINE
• ChEMBL: CHEMBL144527
• DrugBank: DB07110
• ZINC: ZINC000002512916
• PDB chain: 2ohn Chain A Residue 405

Receptor-Ligand Complex Structure

Structure summary

• PDB: 2ohn Application of fragment screening by X-ray crystallography to beta-Secretase.
• Resolution: 2.15 Å
• Binding residue (original residue number in PDB): D32 G34 Y71 D228 G230
• Binding residue (residue number reindexed from 1): D34 G36 Y73 D220 G222
• Annotation score: 1

Enzymatic activity

• Catalytic site (original residue number in PDB): D32 S35 N37 A39 Y71 D228 T231
• Catalytic site (residue number reindexed from 1): D34 S37 N39 A41 Y73 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

External links

• PDB: RCSB:2ohn, PDBe:2ohn, PDBj:2ohn
• PDBsum: 2ohn
• PubMed: 17315856
• UniProt: P56817|BACE1_HUMAN Beta-secretase 1 (Gene Name=BACE1)