Structure of PDB 7n4n Chain A Binding Site BS01

Receptor Information
>7n4n Chain A (length=366) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ANFLAMVDNLQGDSGRGYYLEMLIGTPPQKLQILVDTGSSNFAVAGTPHS
YIDTYFDTERSSTYRSKGFDVTVKYTQGSWTGFVGEDLVTIPKGFNTSFL
VNIATIFESENFFLPGIKWNGILGLAYATLAKPSSSLETFFDSLVTQANI
PNVFSMQMCGAGGGSLVLGGIEPSLYKGDIWYTPIKEEWYYQIEILKLEI
GGQSLNLDCREYNADKAIVDSGTTLLRLPQKVFDAVVEAVARASLIPEFS
DGFWTGSQLACWTWSYFPKISIYLRDENSSRSFRITILPQLYIQPMYECY
RFGISPSTNALVIGATVMEGFYVIFDRAQKRVGFAASPCAEIAGAAVSEI
SGPFSTEDVASNCVPA
Ligand information
Ligand ID0BK
InChIInChI=1S/C20H23F2N5O4S/c1-19(32(3,29)30)6-7-20(10-21,27-18(19)23)13-8-12(4-5-14(13)22)26-17(28)15-9-16(31-2)25-11-24-15/h4-5,8-9,11H,6-7,10H2,1-3H3,(H2,23,27)(H,26,28)/t19-,20-/m1/s1
InChIKeyXXQXCRMADCRFEB-WOJBJXKFSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC1(CCC(N=C1N)(CF)c2cc(ccc2F)NC(=O)c3cc(ncn3)OC)S(=O)(=O)C
ACDLabs 12.01FCC1(CCC(C)(C(N)=N1)S(C)(=O)=O)c1cc(NC(=O)c2cc(OC)ncn2)ccc1F
OpenEye OEToolkits 2.0.7C[C@]1(CC[C@@](N=C1N)(CF)c2cc(ccc2F)NC(=O)c3cc(ncn3)OC)S(=O)(=O)C
CACTVS 3.385COc1cc(ncn1)C(=O)Nc2ccc(F)c(c2)[C@]3(CF)CC[C@](C)(C(=N3)N)[S](C)(=O)=O
CACTVS 3.385COc1cc(ncn1)C(=O)Nc2ccc(F)c(c2)[C]3(CF)CC[C](C)(C(=N3)N)[S](C)(=O)=O
FormulaC20 H23 F2 N5 O4 S
NameN-{3-[(2S,5R)-6-amino-2-(fluoromethyl)-5-(methanesulfonyl)-5-methyl-2,3,4,5-tetrahydropyridin-2-yl]-4-fluorophenyl}-6-methoxypyrimidine-4-carboxamide
ChEMBLCHEMBL5082356
DrugBank
ZINC
PDB chain7n4n 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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PDB7n4n JNJ-67569762, A 2-Aminotetrahydropyridine-Based Selective BACE1 Inhibitor Targeting the S3 Pocket: From Discovery to Clinical Candidate.
Resolution1.41 Å
Binding residue
(original residue number in PDB)		G27 R28 G29 L46 D48 S51 Y87 F124 D241 G243 T244 T245
Binding residue
(residue number reindexed from 1)		G15 R16 G17 L34 D36 S39 Y75 F112 D220 G222 T223 T224
Annotation score1
Enzymatic activity
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:7n4n, PDBe:7n4n, PDBj:7n4n
PDBsum7n4n
PubMed34553934
UniProtQ9Y5Z0|BACE2_HUMAN Beta-secretase 2 (Gene Name=BACE2)

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