Structure of PDB 5f01 Chain A Binding Site BS01

Receptor Information
>5f01 Chain A (length=384) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RGSFVEMVDNLRGKSGQGYYVEMTVGSPPQTLNILVDTGSSNFAVGAAPH
PFLHRYYQRQLSSTYRDLRKGVYVPYTQGKWEGELGTDLVSIPHGPNVTV
RANIAAITESDKFFINGSNWEGILGLAYAEIARPDDSLEPFFDSLVKQTH
VPNLFSLQLCGAGFPLASVGGSMIIGGIDHSLYTGSLWYTPIRREWYYEV
IIVRVEINGQDLKMDCKEYNYDKSIVDSGTTNLRLPKKVFEAAVASIKAA
SSTEKFPDGFWLGEQLVCWQAGTTPWNIFPVISLYLMGEVTNQSFRITIL
PQQYLRPVEDVATSQDDCYKFAISQSSTGTVMGAVIMEGFYVVFDRARKR
IGFAVSACHVHDEFRTAAVEGPFVTLDMEDCGYN
Ligand information
Ligand ID5T7
InChIInChI=1S/C18H17ClF2N4O2/c1-17(18(20,21)8-27-16(22)25-17)12-6-11(12)15(26)24-13-4-2-3-9-5-10(19)7-23-14(9)13/h2-5,7,11-12H,6,8H2,1H3,(H2,22,25)(H,24,26)/t11-,12-,17-/m1/s1
InChIKeyFPQSTKSVKJAHKE-PSTGCABASA-N
SMILES
SoftwareSMILES
CACTVS 3.385C[C@@]1(N=C(N)OCC1(F)F)[C@@H]2C[C@H]2C(=O)Nc3cccc4cc(Cl)cnc34
CACTVS 3.385C[C]1(N=C(N)OCC1(F)F)[CH]2C[CH]2C(=O)Nc3cccc4cc(Cl)cnc34
OpenEye OEToolkits 2.0.4C[C@]1(C(COC(=N1)N)(F)F)[C@@H]2C[C@H]2C(=O)Nc3cccc4c3ncc(c4)Cl
OpenEye OEToolkits 2.0.4CC1(C(COC(=N1)N)(F)F)C2CC2C(=O)Nc3cccc4c3ncc(c4)Cl
FormulaC18 H17 Cl F2 N4 O2
Name(1~{R},2~{R})-2-[(4~{R})-2-azanyl-5,5-bis(fluoranyl)-4-methyl-6~{H}-1,3-oxazin-4-yl]-~{N}-(3-chloranylquinolin-8-yl)cyclopropane-1-carboxamide
ChEMBL
DrugBank
ZINCZINC000143823950
PDB chain5f01 Chain A Residue 504 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5f01 A Real-World Perspective on Molecular Design.
Resolution1.52 Å
Binding residue
(original residue number in PDB)		G74 L91 D93 Y132 D289 G291 T292 T293
Binding residue
(residue number reindexed from 1)		G18 L35 D37 Y76 D227 G229 T230 T231
Annotation score1
Binding affinityMOAD: ic50=420nM
PDBbind-CN: -logKd/Ki=6.38,IC50=420nM
Enzymatic activity
Catalytic site (original residue number in PDB) D93 S96 N98 A100 Y132 D289 T292
Catalytic site (residue number reindexed from 1) D37 S40 N42 A44 Y76 D227 T230
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:5f01, PDBe:5f01, PDBj:5f01
PDBsum5f01
PubMed26878596
UniProtP56817|BACE1_HUMAN Beta-secretase 1 (Gene Name=BACE1)

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