UniProt P29466
Caspase-1 (P29466)
Caspase-1 (UniProt P29466), EC 3.4.22.36: 75 experimental structures and 1 predicted model on GenesisL1, 7 ligands bound, 26 pockets. Binding sites, druggability and experiment against prediction (TM-score) in GL1X.
- UniProt
- P29466
- Protein
- Caspase-1
- EC
- 3.4.22.36
- Experimental structures
- 75
- Predicted models
- 1
- Ligands
- 7
- Pockets
- 26 · 3 records with a druggable one
Structures
76 records of P29466 in the MolNFT archive: 75 experimental, 1 predicted.
| Entry | Title | Method | Chains | Ligands | Pockets |
|---|---|---|---|---|---|
| 1BMQ | Crystal structure of the complex of interleukin-1BETA converting enzyme (ice) with a peptide based… | x-ray diffraction | A, B | — | — |
| 1BMQ | Crystal structure of the complex of interleukin-1BETA converting enzyme (ice) with a peptide based… | x-ray diffraction | A, B | — | — |
| 1IBC | Crystal structure of inhibited interleukin-1BETA converting enzyme | x-ray diffraction | A, B | — | — |
| 1IBC | Crystal structure of inhibited interleukin-1BETA converting enzyme | x-ray diffraction | A, B | — | — |
| 1ICE | Structure and mechanism of interleukin-1BETA converting enzyme | x-ray diffraction | A, B | — | — |
| 1ICE | Structure and mechanism of interleukin-1BETA converting enzyme | x-ray diffraction | A, B | — | — |
| 1RWK | Crystal structure of human caspase-1 in complex with 3-(2-mercapto-acetylamino)-4-oxo-pentanoic acid | x-ray diffraction | A, B | — | — |
| 1RWK | Crystal structure of human caspase-1 in complex with 3-(2-mercapto- acetylamino)-4-oxo-pentanoic… | x-ray diffraction | A, B | — | — |
| 1RWM | Crystal structure of human caspase-1 in complex with… | x-ray diffraction | A, B | — | — |
| 1RWM | Crystal structure of human caspase-1 in complex with 4-oxo-3-[2-(5… | x-ray diffraction | A, B | — | — |
| 1RWN | Crystal structure of human caspase-1 in complex with… | x-ray diffraction | A, B | — | — |
| 1RWN | Crystal structure of human caspase-1 in complex with 3-{2-ethyl-6-[4… | x-ray diffraction | A, B | — | — |
| 1RWO | Crystal structure of human caspase-1 in complex with… | x-ray diffraction | A, B | — | — |
| 1RWO | Crystal structure of human caspase-1 in complex with 4-oxo-3-{6-[4… | x-ray diffraction | A, B | — | — |
| 1RWP | Crystal structure of human caspase-1 in complex with… | x-ray diffraction | A, B | — | — |
| 1RWP | Crystal structure of human caspase-1 in complex with 3-{6-[(8-hydroxy… | x-ray diffraction | A, B | — | — |
| 1RWV | Crystal structure of human caspase-1 in complex with… | x-ray diffraction | A, B | — | — |
| 1RWV | Crystal structure of human caspase-1 in complex with 5-[5-(1… | x-ray diffraction | A, B | — | — |
| 1RWW | Crystal structure of human caspase-1 in complex with… | x-ray diffraction | A, B | — | — |
| 1RWW | Crystal structure of human caspase-1 in complex with 4-oxo-3-[(6-{[4… | x-ray diffraction | A, B | — | — |
| 1RWX | Crystal structure of human caspase-1 in complex with… | x-ray diffraction | A, B | — | — |
| 1RWX | Crystal structure of human caspase-1 in complex with 4-oxo-3-{6-[4… | x-ray diffraction | A, B | — | — |
| 1SC1 | Crystal structure of an active-site ligand-free form of the human caspase-1 C285A mutant | x-ray diffraction | A, B | — | — |
| 1SC1 | Crystal structure of an active-site ligand-free form of the human caspase-1 C285A mutant | x-ray diffraction | A, B | — | — |
| 1SC3 | Crystal structure of the human caspase-1 C285A mutant in complex with malonate | x-ray diffraction | A, B | — | — |
| 1SC3 | Crystal structure of the human caspase-1 C285A mutant in complex with malonate | x-ray diffraction | A, B | — | — |
| 1SC4 | Crystal structure of the human caspase-1 C285A mutant after removal of malonate | x-ray diffraction | A, B | — | — |
| 1SC4 | Crystal structure of the human caspase-1 C285A mutant after removal of malonate | x-ray diffraction | A, B | — | — |
| 2FQQ | Crystal structure of human caspase-1 (Cys285->Ala, Cys362->Ala, Cys364->Ala, Cys397->Ala) in… | x-ray diffraction | A, B | — | — |
| 2FQQ | Crystal structure of human caspase-1 (CYS285->ala, CYS362->ala, CYS364->ala, CYS397->ala) in… | x-ray diffraction | A, B | — | — |
| 2H48 | Crystal structure of human caspase-1 (Cys362->Ala, Cys364->Ala, Cys397->Ala) in complex with… | x-ray diffraction | A, B | — | — |
| 2H48 | Crystal structure of human caspase-1 (CYS362->ala, CYS364->ala, CYS397->ala) in complex with… | x-ray diffraction | A, B | — | — |
| 2H4W | Crystal structure of human caspase-1 (Glu390->Asp) in complex with… | x-ray diffraction | A, B | — | — |
| 2H4W | Crystal structure of human caspase-1 (GLU390->asp) in complex with 3… | x-ray diffraction | A, B | — | — |
| 2H4Y | Crystal structure of human caspase-1 (Arg286->Lys) in complex with… | x-ray diffraction | A, B | — | — |
| 2H4Y | Crystal structure of human caspase-1 (ARG286->lys) in complex with 3… | x-ray diffraction | A, B | — | — |
| 2H51 | Crystal structure of human caspase-1 (Glu390->Asp and Arg286->Lys) in complex with… | x-ray diffraction | A, B | — | — |
| 2H51 | Crystal structure of human caspase-1 (GLU390->asp and ARG286->lys) in complex with… | x-ray diffraction | A, B | — | — |
| 2H54 | Crystal structure of human caspase-1 (Thr388->Ala) in complex with… | x-ray diffraction | A, B | — | — |
| 2H54 | Crystal structure of human caspase-1 (THR388->ala) in complex with 3… | x-ray diffraction | A, B | — | — |
| 2HBQ | Crystal structure of wildtype human caspase-1 in complex with… | x-ray diffraction | A, B | — | — |
| 2HBQ | Crystal structure of wildtype human caspase-1 in complex with 3-[2-(2… | x-ray diffraction | A, B | — | — |
| 2HBR | Crystal structure of human caspase-1 (Arg286->Ala) in complex with… | x-ray diffraction | A, B | — | — |
| 2HBR | Crystal structure of human caspase-1 (ARG286->ala) in complex with 3… | x-ray diffraction | A, B | — | — |
| 2HBY | Crystal structure of human caspase-1 (Glu390->Ala) in complex with… | x-ray diffraction | A, B | — | — |
| 2HBY | Crystal structure of human caspase-1 (GLU390->ala) in complex with 3… | x-ray diffraction | A, B | — | — |
| 2HBZ | Crystal structure of human caspase-1 (Arg286->Ala, Glu390->Ala) in complex with… | x-ray diffraction | A, B | — | — |
| 2HBZ | Crystal structure of human caspase-1 (ARG286->ala, GLU390->ala) in complex with… | x-ray diffraction | A, B | — | — |
| 3D6F | Crystal structure of human caspase-1 with a naturally-occurring Arg240->Gln substitution in complex… | x-ray diffraction | A, B | — | — |
| 3D6F | Crystal structure of human caspase-1 with a naturally-occurring ARG240->gln substitution in complex… | x-ray diffraction | A, B | — | — |
| 3D6H | Crystal structure of human caspase-1 with a naturally-occurring Asn263->Ser substitution in complex… | x-ray diffraction | A, B | — | — |
| 3D6H | Crystal structure of human caspase-1 with a naturally-occurring ASN263->ser substitution in complex… | x-ray diffraction | A, B | — | — |
| 3D6M | Crystal structure of human caspase-1 with a naturally-occurring Lys319->Arg substitution in complex… | x-ray diffraction | A, B | — | — |
| 3D6M | Crystal structure of human caspase-1 with a naturally-occurring LYS319->arg substitution in complex… | x-ray diffraction | A, B | — | — |
| 3E4C | Procaspase-1 zymogen domain crystal structure | x-ray diffraction | A, B | — | — |
| 3E4C | Procaspase-1 zymogen domain crystal structure | x-ray diffraction | A, B | — | — |
| 3NS7 | Succinic Acid Amides as P2-P3 Replacements for Inhibitors of Interleukin-1beta Converting Enzyme… | x-ray diffraction | A, B | — | — |
| 3NS7 | Succinic acid amides as P2-P3 replacements for inhibitors of interleukin-1BETA converting enzyme… | x-ray diffraction | A, B | — | — |
| 5FNA | Cryo-EM reconstruction of caspase-1 CARD | electron microscopy | A, B, C, D, E, F, G, H | — | 15 (best 0.87) |
| 5FNA | Cryo-EM reconstruction of caspase-1 card | electron microscopy | A, B, C, D, E, F, G, H | — | — |
16 records more on the page itself.
Ligands
- CVE · (3~{S})-3-[[(2~{R})-2-[3-methyl-2,6-bis(oxidanylidene)-5-[[4-(quinoxalin-2-ylamino) phenyl]carbonylamino]pyrimidin-1-yl]propanoyl]amino]-4-oxidanyl-butanoic acid · in 2 records
- N7N · (3~{S})-3-[[(3~{S},6~{S},10~{A}~{S})-6-(isoquinolin-1-ylcarbonylamino)-5-oxidanylidene-2,3,6,7,8,9,10, 10~{A}-octahydro-1~{H}-pyrrolo[1,2-a]azocin-3-yl]carbonylamino]-4-oxidanyl-butanoic acid · in 2 records
- P7S · N-(4-amino-3-chlorobenzene-1-carbonyl)-3-methyl-L-valyl-N-[(2S)-1-carboxy-3-oxopropan-2-yl]-L-prolinamide · in 2 records
- SO4 · Sulfate ion · in 2 records
- WE0 · (3~{S})-3-[[(3~{S})-2-[(2~{S})-3-methyl-2-(naphthalen-2-ylcarbonylamino)butanoyl]-4-oxidanyl-2-azabicyclo[2.2.2]octan-3-yl]carbonylamino]-4-oxidanyl-butanoic acid · in 2 records
- 0QE · Chloromethane · in 1 record
- ACE · Acetyl group · in 1 record
Experiment against prediction
- 2H4Y chain B against the predicted model P29466: TM-score 0.97, RMSD 0.66 Å
- 2H4Y chain B against the predicted model P29466: TM-score 0.97, RMSD 0.66 Å
- 2HBZ chain B against the predicted model P29466: TM-score 0.97, RMSD 0.67 Å
- 2HBZ chain B against the predicted model P29466: TM-score 0.97, RMSD 0.67 Å
- 6F6R chain B against the predicted model P29466: TM-score 0.97, RMSD 0.88 Å
- 6F6R chain B against the predicted model P29466: TM-score 0.97, RMSD 0.88 Å
- 2H51 chain B against the predicted model P29466: TM-score 0.97, RMSD 0.67 Å
- 2H51 chain B against the predicted model P29466: TM-score 0.97, RMSD 0.67 Å
- 6PZP chain B against the predicted model P29466: TM-score 0.97, RMSD 0.87 Å
- 6PZP chain B against the predicted model P29466: TM-score 0.97, RMSD 0.87 Å
Elsewhere
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