6F6R: Caspase-1

Crystal structure of human Caspase-1 with N-{3-[1-((S)-2-Hydroxy-5-oxo-tetrahydro-furan-3-ylcarbamoyl)-ethyl]-1-methyl-2,4-dioxo-1,2,3,4-tetrahydro-pyrimidin-5-yl}-4-(quinoxalin-2-ylamino)-benzamide. Determined by X-ray diffraction at 1.8 Å resolution. Released 2 May 2018.

Method: X-ray diffraction
Resolution: 1.8 Å
Organism: Homo sapiens
Chains: 2
Atoms: 2,463
Mol. weight: 31.03 kDa
Ligands: CVE
Released: 2 May 2018

Explore 6F6R in 3D Show helices and sheets RCSB PDB PDBe

Secondary structure: helices and β-sheets

6F6R contains 11 α-helices and 15 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: 9 helices, 9 β-strands

Element	Residues	Length	Sheet
α-helix	134-135	2
α-helix	138-148	11
α-helix	149-151	3
β-strand	152	1	1
β-strand	164-169	6	2
α-helix	182-195	14
β-strand	199-204	6	2
α-helix	208-219	12
α-helix	222-226	5
β-strand	230-235	6	2
β-strand	238	1	3
β-strand	243-244	2	3
α-helix	245	1
β-strand	255-256	2	3
α-helix	258-265	8
α-helix	271-273	3
β-strand	278-283	6	2
β-strand	289	1	4

Chain B: 2 helices, 6 β-strands

Element	Residues	Length	Sheet
β-strand	327-331	5	2
β-strand	337	1	4
β-strand	341-342	2	5
β-strand	346-347	2	5
α-helix	348-360	13
α-helix	366-376	11
β-strand	388-390	3	2
β-strand	397	1	1

Molecules and chains

Molecule	Chains	Type	Length	Organism	UniProt
Caspase-1	A	protein	180	Homo sapiens	P29466 (AlphaFold model)
Caspase-1	B	protein	88	Homo sapiens	P29466 (AlphaFold model)

Sequence of entity 1 (A), FASTA

>6F6R_1 Caspase-1 (chains A)
QDNPAMPTSSGSEGNVKLCSLEEAQRIWKQKSAEIYPIMDKSSRTRLALIICNEEFDSIP
RRTGAEVDITGMTMLLQNLGYSVDVKKNLTASDMTTELEAFAHRPEHKTSDSTFLVFMSH
GIREGICGKKHSEQVPDILQLNAIFNMLNTKNCPSLKDKPKVIIIQACRGDSPGVVWFKD

Sequence of entity 2 (B), FASTA

>6F6R_2 Caspase-1 (chains B)
AIKKAHIEKDFIAFCSSTPDNVSWRHPTMGSVFIGRLIEHMQEYACSCDVEEIFRKVRFS
FEQPDGRAQMPTTERVTLTRCFYLFPGH

Ligands and cofactors

ID	Name	Formula	Copies
CVE	(3~{S})-3-[[(2~{R})-2-[3-methyl-2,6-bis(oxidanylidene)-5-[[4-(quinoxalin-2-ylam…	C27 H27 N7 O7	1

Water and common crystallization additives (SO4) are not listed.

Primary citation

Rational Drug Design of Topically Administered Caspase 1 Inhibitors for the Treatment of Inflammatory Acne. Fournier, J.F., Clary, L., Chambon, S. et al. J Med Chem (2018) 61:4030-4051. DOI 10.1021/acs.jmedchem.8b00067 · PubMed

Other PDB entries of the same protein (UniProt P29466 (AlphaFold model), which also has an AlphaFold model), best resolution first:

8WRA 1.45 Å, The Crystal Structure of CASP1 from Biortus
6BZ9 1.8 Å, Crystal structure of human caspase-1 in complex with Ac-FLTD-CMK
1SC3 1.8 Å, Crystal structure of the human caspase-1 C285A mutant in complex with malonate
2H54 1.8 Å, Crystal structure of human caspase-1 (Thr388->Ala) in complex with…
2HBQ 1.8 Å, Crystal structure of wildtype human caspase-1 in complex with…
3D6M 1.8 Å, Crystal structure of human caspase-1 with a naturally-occurring Lys319->Arg substitution…
1RWX 1.85 Å, Crystal structure of human caspase-1 in complex with 4-oxo-3-{6-[4-(quinoxalin-2-yloxy)-b…
2H4Y 1.9 Å, Crystal structure of human caspase-1 (Arg286->Lys) in complex with…
2HBZ 1.9 Å, Crystal structure of human caspase-1 (Arg286->Ala, Glu390->Ala) in complex with…
3D6F 1.9 Å, Crystal structure of human caspase-1 with a naturally-occurring Arg240->Gln substitution…
6PZP 1.94 Å, Crystal structure of caspase-1 in complex with VX-765
1RWN 2.0 Å, Crystal structure of human caspase-1 in complex with 3-{2-ethyl-6-[4-(quinoxalin-2-ylamin…

Browse structure collections

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