8V1F: TMPRSS2

TMPRSS2 complexed with the noncovalent inhibitor 6-amidino-2-napthol. Determined by X-ray diffraction at 2.19 Å resolution. Released 7 Feb 2024.

Method: X-ray diffraction
Resolution: 2.19 Å
Organism: Homo sapiens
Chains: 4
Atoms: 5,926
Mol. weight: 84.38 kDa
Ligands: TAM, 7R8, CIT
Released: 7 Feb 2024

Explore 8V1F in 3D Show helices and sheets RCSB PDB PDBe

Secondary structure: helices and β-sheets

8V1F contains 24 α-helices and 60 β-strands across 4 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.

Chains A and C: 2 helices, 9 β-strands

Element	Residues	Length	Sheet
β-strand	149-152	4	1
β-strand	157-162	6	1
β-strand	167-170	4	1
β-strand	171	1	2
β-strand	172	1	1
α-helix	178-187	10
β-strand	196-200	5	1
β-strand	209-212	4	2
α-helix	221-224	4
β-strand	225-228	4	2
β-strand	236-240	5	1

Chain B: 10 helices, 20 β-strands

Element	Residues	Length	Sheet
β-strand	257	1	3
β-strand	260-261	2	4
α-helix	262-263	2
β-strand	270-275	6	5
β-strand	278-285	8	5
β-strand	290-293	4	5
α-helix	295-298	4
α-helix	305-307	3
β-strand	308-312	5	5
β-strand	316	1	6
α-helix	317-319	3
β-strand	326-333	8	5
β-strand	338	1	7
β-strand	343	1	7
β-strand	347-351	5	5
α-helix	363-364	2
β-strand	365	1	4
α-helix	366-368	3
β-strand	378-383	6	4
α-helix	392-394	3
β-strand	396	1	6
β-strand	398-405	8	4
α-helix	407-410	4
β-strand	424-428	5	4
β-strand	435	1	3
β-strand	444-449	6	4
β-strand	452-461	10	4
β-strand	472-476	5	4
α-helix	477-480	4
α-helix	481-490	10

Chain D: 10 helices, 22 β-strands

Element	Residues	Length	Sheet
β-strand	257	1	10
β-strand	260-261	2	11
α-helix	262-263	2
β-strand	270-275	6	12
β-strand	278-285	8	12
β-strand	290-293	4	12
α-helix	295-298	4
α-helix	305-307	3
β-strand	308-312	5	12
β-strand	316	1	13
α-helix	317-319	3
β-strand	322	1	14
β-strand	324	1	14
β-strand	326-333	8	12
β-strand	338	1	15
β-strand	343	1	15
β-strand	347-351	5	12
α-helix	354-357	4
α-helix	363-364	2
β-strand	365	1	11
α-helix	366-368	3
β-strand	378-383	6	11
β-strand	396	1	13
β-strand	398-405	8	11
α-helix	407-410	4
β-strand	424-428	5	11
β-strand	435	1	10
β-strand	444-449	6	11
β-strand	452-461	10	11
β-strand	472-476	5	11
α-helix	477-480	4
α-helix	481-491	11

Molecules and chains

Molecule	Chains	Type	Length	Organism	UniProt
Transmembrane protease serine 2 non-catalytic chain	A, C	protein	110	Homo sapiens	O15393 (AlphaFold model)
Transmembrane protease serine 2	B, D	protein	249	Homo sapiens	O15393 (AlphaFold model)

Sequence of entity 1 (A, C), FASTA

>8V1F_1 Transmembrane protease serine 2 non-catalytic chain (chains A, C)
AACVRLYGPNFILQVYSSQRKSWHPVCQDDWNENYGRAACRDMGYKNNFYSSQGIVDDSG
STSFMKLNTSAGNVDIYKKLYHSDACSSKAVVSLRCIACGVNLNSDDDDK

Sequence of entity 2 (B, D), FASTA

>8V1F_2 Transmembrane protease serine 2 (chains B, D)
IVGGESALPGAWPWQVSLHVQNVHVCGGSIITPEWIVTAAHCVEKPLNNPWHWTAFAGIL
RQSFMFYGAGYQVEKVISHPNYDSKTKNNDIALMKLQKPLTFNDLVKPVCLPNPGMMLQP
EQLCWISGWGATEEKGKTSEVLNAAKVLLIETQRCNSRYVYDNLITPAMICAGFLQGNVD
SCQGDSGGPLVTSKNNIWWLIGDTSWGSGCAKAYRPGVYGNVMVFTDWIYRQMRADGEFV
EHHHHHHHH

Ligands and cofactors

ID	Name	Formula	Copies
TAM	Tris(hydroxyethyl)aminomethane	C7 H17 N O3	4
7R8	6-oxidanylnaphthalene-2-carboximidamide	C11 H10 N2 O	2
CIT	Citric acid	C6 H8 O7	2

Water and common crystallization additives (UNX, EDO, PEG, PG4) are not listed.

Primary citation

Large Library Docking and Biophysical Analysis of Small-Molecule TMPRSS2 Inhibitors. Fraser, B.J., Young, N.J., Bender, B.J. et al. J Med Chem (2025) 68:19893-19907. DOI 10.1021/acs.jmedchem.4c03089 · PubMed

Other PDB entries of the same protein (UniProt O15393 (AlphaFold model), which also has an AlphaFold model), best resolution first:

8V04 1.58 Å, High resolution TMPRSS2 structure following acylation by nafamostat
8S0L 1.8 Å, Crystal structure of the TMPRSS2 zymogen in complex with the nanobody A07
9JD1 1.9 Å, Crystal structure of TMPRSS2 in complex with Fab
7MEQ 1.95 Å, Crystal structure of human TMPRSS2 in complex with Nafamostat
9JD0 2.0 Å, Crystal structure of TMPRSS2 in complex with nanobody
9U8G 2.0 Å, Crystal structure of TMPRSS2 in complex with nanobody77_10
9E83 2.07 Å, TMPRSS2 crystal structure following acylation by UCSF_157
8S0N 2.3 Å, Crystal structure of the TMPRSS2 zymogen in complex with the nanobody A07
7Y0E 2.39 Å, Crystal structure of TMPRSS2 in complex with Camostat
8HD8 2.4 Å, Crystal structure of TMPRSS2 in complex with 212-148
9IZN 2.4 Å, Crystal structure of HKU1A RBD bound to TMPRSS2
7XYD 2.58 Å, Crystal structure of TMPRSS2 in complex with Nafamostat

Browse structure collections

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