UniProt P25779
P25779
P25779 (UniProt P25779): 58 experimental structures and 1 predicted model on GenesisL1, 5 ligands bound. Binding sites, druggability and experiment against prediction (TM-score) in GL1X.
- UniProt
- P25779
- Experimental structures
- 58
- Predicted models
- 1
- Ligands
- 5
Structures
59 records of P25779 in the MolNFT archive: 58 experimental, 1 predicted.
| Entry | Title | Method | Chains | Ligands | Pockets |
|---|---|---|---|---|---|
| 1AIM | Cruzain inhibited by benzoyl-tyrosine-alanine-fluoromethylketone | x-ray diffraction | A | — | — |
| 1AIM | Cruzain inhibited by benzoyl-tyrosine-alanine-fluoromethylketone | x-ray diffraction | A | — | — |
| 1EWL | Crystal structure of cruzain bound to wrr-99 | x-ray diffraction | A | — | — |
| 1EWL | Crystal structure of cruzain bound to wrr-99 | x-ray diffraction | A | — | — |
| 1EWM | The cysteine protease cruzain bound to wrr-112 | x-ray diffraction | A | — | — |
| 1EWM | The cysteine protease cruzain bound to wrr-112 | x-ray diffraction | A | — | — |
| 1EWO | The cysteine protease cruzain bound to wrr-204 | x-ray diffraction | A | — | — |
| 1EWO | The cysteine protease cruzain bound to wrr-204 | x-ray diffraction | A | — | — |
| 1EWP | Cruzain bound to mor-leu-hpq | x-ray diffraction | A | — | — |
| 1EWP | Cruzain bound to mor-leu-hpq | x-ray diffraction | A | — | — |
| 1F29 | Crystal structure analysis of cruzain bound to a vinyl sulfone derived inhibitor (I) | x-ray diffraction | A, B, C | — | — |
| 1F29 | Crystal structure analysis of cruzain bound to a vinyl sulfone derived inhibitor (I) | x-ray diffraction | A, B, C | — | — |
| 1F2A | Crystal structure analysis of cruzain bound to a vinyl sulfone derived inhibitor (II) | x-ray diffraction | A | — | — |
| 1F2A | Crystal structure analysis of cruzain bound to a vinyl sulfone derived inhibitor (II) | x-ray diffraction | A | — | — |
| 1F2B | Crystal structure analysis of cruzain bound to vinyl sulfone derived inhibitor (III) | x-ray diffraction | A | — | — |
| 1F2B | Crystal structure analysis of cruzain bound to vinyl sulfone derived inhibitor (III) | x-ray diffraction | A | — | — |
| 1F2C | Crystal structure analysis of cryzain bound to vinyl sulfone derived inhibitor (IV) | x-ray diffraction | A | — | — |
| 1F2C | Crystal structure analysis of cryzain bound to vinyl sulfone derived inhibitor (IV) | x-ray diffraction | A | — | — |
| 1ME3 | High Resolution Crystal Structure Analysis Of Cruzain non-covalently Bound To A Hydroxymethyl… | x-ray diffraction | A | — | — |
| 1ME3 | High resolution crystal structure analysis of cruzain non-covalently bound to a hydroxymethyl… | x-ray diffraction | A | — | — |
| 1ME4 | High Resolution Crystal Structure Analysis Of Cruzain non-covalently Bound To A Hydroxymethyl… | x-ray diffraction | A | — | — |
| 1ME4 | High resolution crystal structure analysis of cruzain non-covalently bound to a hydroxymethyl… | x-ray diffraction | A | — | — |
| 1U9Q | Crystal structure of cruzain bound to an alpha-ketoester | x-ray diffraction | X | — | — |
| 1U9Q | Crystal structure of cruzain bound to an alpha-ketoester | x-ray diffraction | X | — | — |
| 2AIM | Cruzain inhibited with benzoyl-arginine-alanine-fluoromethylketone | x-ray diffraction | A | — | — |
| 2AIM | Cruzain inhibited with benzoyl-arginine-alanine-fluoromethylketone | x-ray diffraction | A | — | — |
| 2OZ2 | Crystal structure analysis of cruzain bound to vinyl sulfone derived inhibitor (K11777) | x-ray diffraction | A, C | — | — |
| 2OZ2 | Crystal structure analysis of cruzain bound to vinyl sulfone derived inhibitor (K11777) | x-ray diffraction | A, C | — | — |
| 3HD3 | High resolution crystal structure of cruzain bound to the vinyl sulfone inhibitor SMDC-256047 | x-ray diffraction | A, B | — | — |
| 3HD3 | High resolution crystal structure of cruzain bound to the vinyl sulfone inhibitor smdc-256047 | x-ray diffraction | A, B | — | — |
| 3I06 | Crystal structure of cruzain covalently bound to a purine nitrile | x-ray diffraction | A | — | — |
| 3I06 | Crystal structure of cruzain covalently bound to a purine nitrile | x-ray diffraction | A | — | — |
| 3IUT | The Crystal Structure of Cruzain in Complex with a Tetrafluorophenoxymethyl Ketone Inhibitor | x-ray diffraction | A | — | — |
| 3IUT | The crystal structure of cruzain in complex with a tetrafluorophenoxymethyl ketone inhibitor | x-ray diffraction | A | — | — |
| 3KKU | Cruzain in complex with a non-covalent ligand | x-ray diffraction | A | — | — |
| 3KKU | Cruzain in complex with a non-covalent ligand | x-ray diffraction | A | — | — |
| 3LXS | Crystal structure analysis of cruzain bound to vinyl sulfone derived inhibitor (WRR483) | x-ray diffraction | A, C | — | — |
| 3LXS | Crystal structure analysis of cruzain bound to vinyl sulfone derived inhibitor (WRR483) | x-ray diffraction | A, C | — | — |
| 4KLB | Crystal Structure of Cruzain in complex with the non-covalent inhibitor Nequimed176 | x-ray diffraction | A, B, C, D, E | — | — |
| 4KLB | Crystal structure of cruzain in complex with the non-covalent inhibitor NEQUIMED176 | x-ray diffraction | A, B, C, D, E | — | — |
| 4PI3 | Crystal structure analysis of cruzain bound to vinyl sulfone analog of WRR-483 (WRR-666) | x-ray diffraction | A, B | — | — |
| 4PI3 | Crystal structure analysis of cruzain bound to vinyl sulfone analog of wrr-483 (wrr-666) | x-ray diffraction | A, B | — | — |
| 4QH6 | Crystal structure of cruzain with nitrile inhibitor… | x-ray diffraction | A, B, C, D, E | — | — |
| 4QH6 | Crystal structure of cruzain with nitrile inhibitor N-(2-aminoethyl)… | x-ray diffraction | A, B, C, D, E | — | — |
| 4W5B | Crystal structure analysis of cruzain with Fragment 1… | x-ray diffraction | A, B, C | — | — |
| 4W5B | Crystal structure analysis of cruzain with fragment 1 (N-(1H… | x-ray diffraction | A, B, C | — | — |
| 4W5C | Crystal structure analysis of cruzain with three Fragments: 1… | x-ray diffraction | A, B, C, D, E | — | — |
| 4W5C | Crystal structure analysis of cruzain with three fragments: 1 (N-(1H… | x-ray diffraction | A, B, C, D, E | — | — |
| 4XUI | Crystal structure analysis of cruzain bound to the no-covalent analog of WRR-483 (WRR-669) | x-ray diffraction | A, B, C | — | — |
| 4XUI | Crystal structure analysis of cruzain bound to the no-covalent analog of wrr-483 (wrr-669) | x-ray diffraction | A, B, C | — | — |
| 6N3S | Crystal structure of apo-cruzain | x-ray diffraction | A, B | PO4 | — |
| 6N3S | Crystal structure of apo-cruzain | x-ray diffraction | A, B | PO4 | — |
| 6O2X | Structure of cruzain bound to MMTS inhibitor | x-ray diffraction | A, B | PO4 | — |
| 6O2X | Structure of cruzain bound to mmts inhibitor | x-ray diffraction | A, B | PO4 | — |
| 6UX6 | Cruzain covalently bound by a vinylsulfone compound | x-ray diffraction | A | — | — |
| 7JUJ | Cruzain bound to gallinamide inhibitor | x-ray diffraction | A, B, C, D, E, F | GN9, K | — |
| 7S18 | Crystal structure of cruzain with gallinamide analog from 2-biaryl series | x-ray diffraction | A | 83E | — |
| 7S19 | Crystal structure of cruzain with gallinamide analog from 2-indolyl series | x-ray diffraction | A | 83K | — |
| P25779 | AlphaFold monomer V2.0 prediction for cruzipain (P25779) | predicted | A | — | — |
Ligands
- PO4 · Phosphate ion · in 4 records
- 83E · N,N-dimethyl-L-valyl-L-leucyl-N-[(3S)-6-{(2S)-2-[([1, 1'-biphenyl]-4-yl)methyl]-3-methoxy-5-oxo-2,5-dihydro-1H-pyrrol-1-yl}-6-oxo-1-phenylhexan-3-yl]-L-leucinamide · in 1 record
- 83K · N,N-dimethyl-L-valyl-L-leucyl-N-[(3S)-6-{(2S)-2-[(1H-indol-3-yl)methyl]-3-methoxy-5-oxo-2,5-dihydro-1H-pyrrol-1-yl}-6-oxo-1-phenylhexan-3-yl]-L-leucinamide · in 1 record
- GN9 · Gallinamide A, bound form · in 1 record
- K · Potassium ion · in 1 record
Experiment against prediction
- 1U9Q chain X against the predicted model P25779: TM-score 0.99, RMSD 0.40 Å
- 1U9Q chain X against the predicted model P25779: TM-score 0.99, RMSD 0.40 Å
- 4KLB chain E against the predicted model P25779: TM-score 0.99, RMSD 0.42 Å
- 4KLB chain E against the predicted model P25779: TM-score 0.99, RMSD 0.42 Å
- 1F29 chain A against the predicted model P25779: TM-score 0.99, RMSD 0.42 Å
- 1F29 chain A against the predicted model P25779: TM-score 0.99, RMSD 0.42 Å
- 1F29 chain B against the predicted model P25779: TM-score 0.99, RMSD 0.42 Å
- 1F29 chain B against the predicted model P25779: TM-score 0.99, RMSD 0.42 Å
- 1F29 chain C against the predicted model P25779: TM-score 0.99, RMSD 0.42 Å
- 1F29 chain C against the predicted model P25779: TM-score 0.99, RMSD 0.42 Å
Elsewhere
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