Structure of PDB 4gid Chain A

Receptor sequence

>4gidA (length=387) Species: 9606 (Homo sapiens)

FVEMVDNLRGKSGQGYYVEMTVGSPPQTLNILVDTGSSNFAVGAAPHPFL
HRYYQRQLSSTYRDLRKGVYVPYTQGKWEGELGTDLVSIPHGPNVTVRAN
IAAITESDKFFINGSNWEGILGLAYAEIARPDDSLEPFFDSLVKQTHVPN
LFSLQLCGAGFPLNQSEVLASVGGSMIIGGIDHSLYTGSLWYTPIRREWY
YEVIIVRVEINGQDLKMDCKEYNYDKSIVDSGTTNLRLPKKVFEAAVKSI
KAASSTEKFPDGFWLGEQLVCWQAGTTPWNIFPVISLYLMGEVTNQSFRI
TILPQQYLRPVEDVATSQDDCYKFAISQSSTGTVMGAVIMEGFYVVFDRA
RKRIGFAVSACHVHDEFRTAAVEGPFVTLDMEDCGYN

3D structure

• PDB: 4gid Structure-based design of highly selective beta-secretase inhibitors: synthesis, biological evaluation, and protein-ligand X-ray crystal structure.
• Chain: A
• Resolution: 2.0 Å

Enzymatic activity

• Catalytic site (original residue number in PDB): D80 S83 N85 A87 Y119 D276 T279
• Catalytic site (residue number reindexed from 1): D34 S37 N39 A41 Y73 D230 T233
• Enzyme Commision number: 3.4.23.46: memapsin 2.

Interaction with ligand

Site #	Ligand	Ligand chain	Binding residues on receptor (original residue number in PDB)	Binding residues on receptor (residue number reindexed from 1)	Binding affinity
BS01	0GH	A	G59 Q60 G61 L78 D80 G82 Y119 T120 Q121 F156 D276 G278 T279 T280 N281 R283	G13 Q14 G15 L32 D34 G36 Y73 T74 Q75 F110 D230 G232 T233 T234 N235 R237	MOAD: Ki=0.017nM PDBbind-CN: -logKd/Ki=10.77,Ki=0.017nM
BS02	LPD	A	G56 A205 L209 S217 V218	G10 A159 L163 S171 V172

Gene Ontology

Molecular Function

• GO:0004190 aspartic-type endopeptidase activity

Biological Process

• GO:0006508 proteolysis

Cellular Component

• GO:0016020 membrane

External links

• PDB: RCSB:4gid, PDBe:4gid, PDBj:4gid
• PDBsum: 4gid
• PubMed: 22954357
• UniProt: P56817|BACE1_HUMAN Beta-secretase 1 (Gene Name=BACE1)