Structure of PDB 6jsz Chain A Binding Site BS01

Receptor Information
>6jsz Chain A (length=363) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ANFLAMVDNLQGGRGYYLEMLIGTPPQKLQILVDTGSSNFAVAGTPHSYI
DTYFDTERSSTYRSKGFDVTVKYTQGSWTGFVGEDLVTIPKGFNTSFLVN
IATIFESENFFLPGIKWNGILGLAYATLAKPSSSLETFFDSLVTQANIPN
VFSMQMCGAGGGSLVLGGIEPSLYKGDIWYTPIKEEWYYQIEILKLEIGG
QSLNLDCREYNADKAIVDSGTTLLRLPQKVFDAVVEAVARASLIPEFSDG
FWTGSQLACWWSYFPKISIYLRDENSSRSFRITILPQLYIQPMYECYRFG
ISPSTNALVIGATVMEGFYVIFDRAQKRVGFAASPCAEIAGAAVSEISGP
FSTEDVASNCVPA
Ligand information
Ligand IDC7O
InChIInChI=1S/C21H23F2N5O4S2/c1-20(21(11-33-19(24)28-20)4-6-34(30,31)7-5-21)14-8-13(2-3-15(14)23)27-18(29)16-9-26-17(10-25-16)32-12-22/h2-3,8-10H,4-7,11-12H2,1H3,(H2,24,28)(H,27,29)/t20-/m1/s1
InChIKeyDZTJZUAOGBUBNK-HXUWFJFHSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6CC1(C2(CCS(=O)(=O)CC2)CSC(=N1)N)c3cc(ccc3F)NC(=O)c4cnc(cn4)OCF
OpenEye OEToolkits 2.0.6C[C@]1(C2(CCS(=O)(=O)CC2)CSC(=N1)N)c3cc(ccc3F)NC(=O)c4cnc(cn4)OCF
CACTVS 3.385C[C]1(N=C(N)SCC12CC[S](=O)(=O)CC2)c3cc(NC(=O)c4cnc(OCF)cn4)ccc3F
CACTVS 3.385C[C@@]1(N=C(N)SCC12CC[S](=O)(=O)CC2)c3cc(NC(=O)c4cnc(OCF)cn4)ccc3F
FormulaC21 H23 F2 N5 O4 S2
NameN-[3-[(5R)-3-azanyl-5-methyl-9,9-bis(oxidanylidene)-2,9$l^{6}-dithia-4-azaspiro[5.5]undec-3-en-5-yl]-4-fluoranyl-phenyl]-5-(fluoranylmethoxy)pyrazine-2-carboxamide
ChEMBLCHEMBL4465534
DrugBank
ZINC
PDB chain6jsz Chain A Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6jsz Structure-Based Design of Selective beta-Site Amyloid Precursor Protein Cleaving Enzyme 1 (BACE1) Inhibitors: Targeting the Flap to Gain Selectivity over BACE2.
Resolution1.53 Å
Binding residue
(original residue number in PDB)		G27 R28 G29 L46 D48 Y87 I134 D241 G243 T245 A347
Binding residue
(residue number reindexed from 1)		G13 R14 G15 L32 D34 Y73 I120 D218 G220 T222 A312
Annotation score1
Binding affinityMOAD: ic50=1.9nM
PDBbind-CN: -logKd/Ki=5.68,IC50=2090nM
BindingDB: IC50=2090nM,Ki=1740nM
Enzymatic activity
Catalytic site (original residue number in PDB) D48 S51 N53 A55 Y87 D241 T244
Catalytic site (residue number reindexed from 1) D34 S37 N39 A41 Y73 D218 T221
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

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:6jsz, PDBe:6jsz, PDBj:6jsz
PDBsum6jsz
PubMed31021626
UniProtQ9Y5Z0|BACE2_HUMAN Beta-secretase 2 (Gene Name=BACE2)

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