Structure of PDB 8b9p Chain B Binding Site BS02

Receptor Information
>8b9p Chain B (length=595) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TIEEQAKTFLDKFNHEAEDLFYQSSLASWNYNTNITEENVQNMNNAGDKW
SAFLKEQSTLAQMYPLQEIQNLTVKLQLQALQQNGSSVLSEDKSKRLNTI
LNTMSTIYSTGKVCNPDNPQECLLLEPGLNEIMANSLDYNERLWAWESWR
SEVGKQLRPLYEEYVVLKNEMARANHYEDYGDYWRGDYEVNGVDGYDYSR
GQLIEDVEHTFEEIKPLYEHLHAYVRAKLMNAYPSYISPIGCLPAHLLGD
MWGRFWTNLYSLTVPFGQKPNIDVTDAMVDQAWDAQRIFKEAEKFFVSVG
LPNMTQGFWENSMLTDPGNVQKAVCHPTAWDLGKGDFRILMCTKVTMDDF
LTAHHEMGHIQYDMAYAAQPFLLRNGANEGFHEAVGEIMSLSAATPKHLK
SIGLLSPDFQEDNETEINFLLKQALTIVGTLPFTYMLEKWRWMVFKGEIP
KDQWMKKWWEMKREIVGVVEPVPHDETYCDPASLFHVSNDYSFIRYYTRT
LYQFQFQEALCQAAKHEGPLHKCDISNSTEAGQKLFNMLRLGKSEPWTLA
LENVVGAKNMNVRPLLNYFEPLFTWLKDQNKNSFVGWSTDWSPYA
Ligand information
Ligand IDLFI
InChIInChI=1S/C12H18Br3N3O3/c13-4-1-10(19)16-7-17(11(20)2-5-14)9-18(8-16)12(21)3-6-15/h1-9H2
InChIKeyUYNTZRFVDTZUQI-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7C1N(CN(CN1C(=O)CCBr)C(=O)CCBr)C(=O)CCBr
CACTVS 3.385BrCCC(=O)N1CN(CN(C1)C(=O)CCBr)C(=O)CCBr
FormulaC12 H18 Br3 N3 O3
Name1-[3,5-bis(3-bromanylpropanoyl)-1,3,5-triazinan-1-yl]-3-bromanyl-propan-1-one;
Chemical crosslinker
ChEMBL
DrugBank
ZINC
PDB chain8b9p Chain D Residue 101 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB8b9p Structure-Guided Chemical Optimization of Bicyclic Peptide ( Bicycle ) Inhibitors of Angiotensin-Converting Enzyme 2.
Resolution2.11 Å
Binding residue
(original residue number in PDB)		S47 W69
Binding residue
(residue number reindexed from 1)		S28 W50
Annotation score1
Enzymatic activity
Enzyme Commision number 3.4.17.-
3.4.17.23: angiotensin-converting enzyme 2.
Gene Ontology
Molecular Function
GO:0008237 metallopeptidase activity
GO:0008241 peptidyl-dipeptidase activity
Biological Process
GO:0006508 proteolysis
Cellular Component
GO:0016020 membrane

View graph for
Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:8b9p, PDBe:8b9p, PDBj:8b9p
PDBsum8b9p
PubMed37433017
UniProtQ9BYF1|ACE2_HUMAN Angiotensin-converting enzyme 2 (Gene Name=ACE2)

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