Structure of PDB 7d2v Chain A Binding Site BS01

Receptor Information
>7d2v Chain A (length=379) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RRGSFVEMVDNLRGKSGQGYYVEMTVGSPPQTLNILVDTGSSNFAVGAAP
HPFLHRYYQRQLSSTYRDLRKGVYVPYTQGKWEGELGTDLVSIPHGPNVT
VRANIAAITESDKFFINGSNWEGILGLAYAEIARPDDSLEPFFDSLVKQT
HVPNLFSLQLCGSVGGSMIIGGIDHSLYTGSLWYTPIRREWYYEVIIVRV
EINGQDLKMDCKEYNYDKSIVDSGTTNLRLPKKVFEAAVKSIKAASSTEK
FPDGFWLGEQLVCWQAGTTPWNIFPVISLYLMGEVTNQSFRITILPQQYL
RPVEDVATSQDDCYKFAISQSSTGTVMGAVIMEGFYVVFDRARKRIGFAV
SACHVHDEFRTAAVEGPFVTLDMEDCGYN
Ligand information
Ligand ID66F
InChIInChI=1S/C17H17F2N5O3S/c1-17(9-28(26,27)24(2)16(20)23-17)12-7-11(4-5-13(12)19)22-15(25)14-6-3-10(18)8-21-14/h3-8H,9H2,1-2H3,(H2,20,23)(H,22,25)/t17-/m0/s1
InChIKeyYHYKUSGACIYRML-KRWDZBQOSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01c2(cc(NC(c1ncc(cc1)F)=O)ccc2F)C3(CS(=O)(N(C)C(N)=N3)=O)C
OpenEye OEToolkits 2.0.4C[C@]1(CS(=O)(=O)N(C(=N1)N)C)c2cc(ccc2F)NC(=O)c3ccc(cn3)F
CACTVS 3.385CN1C(=N[C](C)(C[S]1(=O)=O)c2cc(NC(=O)c3ccc(F)cn3)ccc2F)N
CACTVS 3.385CN1C(=N[C@@](C)(C[S]1(=O)=O)c2cc(NC(=O)c3ccc(F)cn3)ccc2F)N
OpenEye OEToolkits 2.0.4CC1(CS(=O)(=O)N(C(=N1)N)C)c2cc(ccc2F)NC(=O)c3ccc(cn3)F
FormulaC17 H17 F2 N5 O3 S
NameN-{3-[(5R)-3-amino-2,5-dimethyl-1,1-dioxido-5,6-dihydro-2H-1,2,4-thiadiazin-5-yl]-4-fluorophenyl}-5-fluoropyridine-2-carboxamide
ChEMBLCHEMBL3301601
DrugBankDB12285
ZINCZINC000144542146
PDB chain7d2v Chain A Residue 506 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7d2v Structure-Based Approaches to Improving Selectivity through Utilizing Explicit Water Molecules: Discovery of Selective beta-Secretase (BACE1) Inhibitors over BACE2.
Resolution2.1 Å
Binding residue
(original residue number in PDB)		Q12 G13 L30 D32 Y71 F108 I118 D228 G230 T231 T232
Binding residue
(residue number reindexed from 1)		Q18 G19 L36 D38 Y77 F114 I124 D222 G224 T225 T226
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) D32 S35 N37 A39 Y71 D228 T231
Catalytic site (residue number reindexed from 1) D38 S41 N43 A45 Y77 D222 T225
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:7d2v, PDBe:7d2v, PDBj:7d2v
PDBsum7d2v
PubMed33719429
UniProtP56817|BACE1_HUMAN Beta-secretase 1 (Gene Name=BACE1)

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