8TOQ: ACE2-peptide 1 complex

ACE2-peptide 1 complex. Determined by X-ray diffraction at 2.3 Å resolution. Released 7 Feb 2024.

Method: X-ray diffraction
Resolution: 2.3 Å
Organisms: Homo sapiens, synthetic construct
Chains: 2
Atoms: 5,133
Mol. weight: 74.98 kDa
Ligands: NAG, ZN
Released: 7 Feb 2024

Explore 8TOQ in 3D Show helices and sheets RCSB PDB PDBe

Secondary structure: helices and β-sheets

8TOQ contains 41 α-helices and 13 β-strands across 2 chains. Residue ranges use author residue numbering, as in the PDB file, from PDBe. To see them in 3D, choose the Cartoon representation with Secondary structure coloring: helices, sheets and coils get different colors.

Chain A: 41 helices, 11 β-strands

Element	Residues	Length	Sheet
α-helix	20-51	32
α-helix	56-80	25
α-helix	85-87	3
α-helix	91-101	11
α-helix	104-107	4
α-helix	110-128	19
β-strand	131-133	3	1
β-strand	141-143	3	1
α-helix	144-148	5
α-helix	149-154	6
α-helix	158-168	11
α-helix	169-173	5
α-helix	174-193	20
α-helix	199-203	5
α-helix	204-207	4
β-strand	209	1	2
β-strand	217	1	2
α-helix	219-251	33
β-strand	260	1	3
α-helix	261	1
β-strand	262-263	2	4
α-helix	264-266	3
α-helix	276-278	3
α-helix	279-282	4
α-helix	289-291	3
α-helix	294-299	6
α-helix	304-316	13
α-helix	320-324	5
α-helix	325-330	6
β-strand	332	1	5
β-strand	347-352	6	5
β-strand	355-359	5	5
α-helix	366-384	19
α-helix	390-392	3
α-helix	400-413	14
α-helix	415-420	6
α-helix	432-446	15
α-helix	449-465	17
α-helix	470-472	3
α-helix	473-480	8
α-helix	481-485	5
β-strand	487-488	2	4
α-helix	499-502	4
α-helix	504-507	4
α-helix	514-532	19
α-helix	539-541	3
α-helix	548-558	11
α-helix	566-574	9
α-helix	582-587	6
α-helix	589-598	10
α-helix	599-601	3
β-strand	607	1	3

Chain E: 0 helices, 2 β-strands

Element	Residues	Length	Sheet
β-strand	2	1	6
β-strand	10	1	6

Molecules and chains

Molecule	Chains	Type	Length	Organism	UniProt
Angiotensin-converting enzyme 2	A	protein	625	Homo sapiens	Q9BYF1 (AlphaFold model)
Peptide 1	E	protein	15	synthetic construct

Sequence of entity 1 (A), FASTA

>8TOQ_1 Angiotensin-converting enzyme 2 (chains A)
QSTIEEQAKTFLDKFNHEAEDLFYQSSLASWNYNTNITEENVQNMNNAGDKWSAFLKEQS
TLAQMYPLQEIQNLTVKLQLQALQQNGSSVLSEDKSKRLNTILNTMSTIYSTGKVCNPDN
PQECLLLEPGLNEIMANSLDYNERLWAWESWRSEVGKQLRPLYEEYVVLKNEMARANHYE
DYGDYWRGDYEVNGVDGYDYSRGQLIEDVEHTFEEIKPLYEHLHAYVRAKLMNAYPSYIS
PIGCLPAHLLGDMWGRFWTNLYSLTVPFGQKPNIDVTDAMVDQAWDAQRIFKEAEKFFVS
VGLPNMTQGFWENSMLTDPGNVQKAVCHPTAWDLGKGDFRILMCTKVTMDDFLTAHHEMG
HIQYDMAYAAQPFLLRNGANEGFHEAVGEIMSLSAATPKHLKSIGLLSPDFQEDNETEIN
FLLKQALTIVGTLPFTYMLEKWRWMVFKGEIPKDQWMKKWWEMKREIVGVVEPVPHDETY
CDPASLFHVSNDYSFIRYYTRTLYQFQFQEALCQAAKHEGPLHKCDISNSTEAGQKLFNM
LRLGKSEPWTLALENVVGAKNMNVRPLLNYFEPLFTWLKDQNKNSFVGWSTDWSPYAGSH
HHHHHHHHHSGLNDIFEAQKIEWHE

Sequence of entity 2 (E), FASTA

>8TOQ_2 Peptide 1 (chains E)
XYVFRSLRTPFIVCX

Ligands and cofactors

ID	Name	Formula	Copies
NAG	2-acetamido-2-deoxy-beta-D-glucopyranose	C8 H15 N O6	3
ZN	Zinc ion	Zn	1

Water and common crystallization additives (CL) are not listed.

Primary citation

Discovery of High Affinity Cyclic Peptide Ligands for Human ACE2 with SARS-CoV-2 Entry Inhibitory Activity. Bedding, M.J., Franck, C., Johansen-Leete, J. et al. ACS Chem Biol (2024) 19:141-152. DOI 10.1021/acschembio.3c00568 · PubMed

Other PDB entries of the same protein (UniProt Q9BYF1 (AlphaFold model), which also has an AlphaFold model), best resolution first:

9SPA 1.79 Å, Apo ACE2 extracellular domain
28KD 2.02 Å, ACE2 extracellular domain in complex with the macrocyclic peptide GR3.1.2
8BYJ 2.07 Å, The structures of Ace2 in complex with bicyclic peptide inhibitor
8B9P 2.11 Å, ACE2 in complex with bicyclic peptide inhibitor
8XSF 2.16 Å, SARS-CoV-2 rbd + imcas-364 + hACE2
1R42 2.2 Å, Native Human Angiotensin Converting Enzyme-Related Carboxypeptidase (ACE2)
7JVO 2.2 Å, Importin alpha bound to the C-terminus of ACE2
8TOR 2.2 Å, ACE2-peptide 2 complex
9RVA 2.2 Å, Crystal structure of the extracellular part of human ACE2 in complex with the…
9UE7 2.27 Å, Cryo-EM structure of SARS-CoV-2 KP.2 spike in complex with ACE2
8BFW 2.33 Å, The structures of Ace2 in complex with bicyclic peptide inhibitor
8TOS 2.35 Å, ACE2-peptide 6 complex

Browse structure collections

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