Structure of PDB 7d5b Chain A Binding Site BS01

Receptor Information
>7d5b Chain A (length=369) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ANFLAMVDNLQGDSGRGYYLEMLIGTPPQKLQILVDTGSSNFAVAGTPHS
YIDTYFDTERSSTYRSKGFDVTVKYTQGSWTGFVGEDLVTIPKGFNTSFL
VNIATIFESENFFLPGIKWNGILGLAYATLAKPSSSLETFFDSLVTQANI
PNVFSMQMCGAGLNGGSLVLGGIEPSLYKGDIWYTPIKEEWYYQIEILKL
EIGGQSLNLDCREYNADKAIVDSGTTLLRLPQKVFDAVVEAVARASLIPE
FSDGFWTGSQLACWTNTPWSYFPKISIYLRDENSSRSFRITILPQLYIQP
MECYRFGISPSTNALVIGATVMEGFYVIFDRAQKRVGFAASPCAEIAGAA
VSEISGPFSTEDVASNCVP
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 chain7d5b Chain A Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB7d5b Structure-Based Approaches to Improving Selectivity through Utilizing Explicit Water Molecules: Discovery of Selective beta-Secretase (BACE1) Inhibitors over BACE2.
Resolution1.31 Å
Binding residue
(original residue number in PDB)		S26 R28 G29 L46 D48 Y87 F124 D241 G243 T245
Binding residue
(residue number reindexed from 1)		S14 R16 G17 L34 D36 Y75 F112 D222 G224 T226
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) D48 S51 N53 A55 Y87 D241 T244
Catalytic site (residue number reindexed from 1) D36 S39 N41 A43 Y75 D222 T225
Enzyme Commision number 3.4.23.45: memapsin 1.
Gene Ontology
Molecular Function
GO:0004190 aspartic-type endopeptidase activity
Biological Process
GO:0006508 proteolysis
Cellular Component
GO:0016020 membrane

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:7d5b, PDBe:7d5b, PDBj:7d5b
PDBsum7d5b
PubMed33719429
UniProtQ9Y5Z0|BACE2_HUMAN Beta-secretase 2 (Gene Name=BACE2)

[Back to BioLiP]