Structure of PDB 8tos Chain A Binding Site BS03

Receptor Information
>8tos Chain A (length=591) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
STIEEQAKTFLDKFNHEAEDLFYQSSLASWNYNTNITEENVQNMNNAGDK
WSAFLKEQSTLAQMYPLQEIQNLTVKLQLQALQQNGSSVLSEDKSKRLNT
ILNTMSTIYSTGKVCNPDNPQECLLLEPGLNEIMANSLDYNERLWAWESW
RSEVGKQLRPLYEEYVVLKNEMARANHYEDYGDYWRGDYEVNGVDGYDYS
RGQLIEDVEHTFEEIKPLYEHLHAYVRAKLMNAYPSYISPIGCLPAHLLG
DMWGRFWTNLYSLTVPFGQKPNIDVTDAMVDQAWDAQRIFKEAEKFFVSV
GLPNMTQGFWENSMLTDPAVCHPTAWDLGKGDFRILMCTKVTMDDFLTAH
HEMGHIQYDMAYAAQPFLLRNGANEGFHEAVGEIMSLSAATPKHLKSIGL
LSPDFQEDNETEINFLLKQALTIVGTLPFTYMLEKWRWMVFKGEIPKDQW
MKKWWEMKREIVGVVEPVPHDETYCDPASLFHVSNDYSFIRYYTRTLYQF
QFQEALCQAAKHEGPLHKCDISNSTEAGQKLFNMLRLGKSEPWTLALENV
VGAKNMNVRPLLNYFEPLFTWLKDQNKNSFVGWSTDWSPYA
Ligand information
Ligand IDFUC
InChIInChI=1S/C6H12O5/c1-2-3(7)4(8)5(9)6(10)11-2/h2-10H,1H3/t2-,3+,4+,5-,6+/m0/s1
InChIKeySHZGCJCMOBCMKK-SXUWKVJYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341C[C@@H]1O[C@@H](O)[C@@H](O)[C@H](O)[C@@H]1O
ACDLabs 10.04OC1C(O)C(OC(O)C1O)C
OpenEye OEToolkits 1.5.0CC1C(C(C(C(O1)O)O)O)O
OpenEye OEToolkits 1.5.0C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O)O)O)O
CACTVS 3.341C[CH]1O[CH](O)[CH](O)[CH](O)[CH]1O
FormulaC6 H12 O5
Namealpha-L-fucopyranose;
alpha-L-fucose;
6-deoxy-alpha-L-galactopyranose;
L-fucose;
fucose
ChEMBLCHEMBL1232862
DrugBankDB04473
ZINCZINC000001532814
PDB chain8tos Chain C Residue 2 [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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PDB8tos Discovery of High Affinity Cyclic Peptide Ligands for Human ACE2 with SARS-CoV-2 Entry Inhibitory Activity.
Resolution2.35 Å
Binding residue
(original residue number in PDB)		N103 S106
Binding residue
(residue number reindexed from 1)		N85 S88
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

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:8tos, PDBe:8tos, PDBj:8tos
PDBsum8tos
PubMed38085789
UniProtQ9BYF1|ACE2_HUMAN Angiotensin-converting enzyme 2 (Gene Name=ACE2)

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