UniProt P25774
Cathepsin S (P25774)
Cathepsin S (UniProt P25774), EC 3.4.22.27: 96 experimental structures and 1 predicted model on GenesisL1, 34 ligands bound, 40 pockets. Binding sites, druggability and experiment against prediction (TM-score) in GL1X.
- UniProt
- P25774
- Protein
- Cathepsin S
- EC
- 3.4.22.27
- Experimental structures
- 96
- Predicted models
- 1
- Ligands
- 34
- Pockets
- 40 · 8 records with a druggable one
Structures
97 records of P25774 in the MolNFT archive: 96 experimental, 1 predicted.
| Entry | Title | Method | Chains | Ligands | Pockets |
|---|---|---|---|---|---|
| 1GLO | Crystal Structure of Cys25Ser mutant of human cathepsin S | x-ray diffraction | A | — | — |
| 1GLO | Crystal structure of CYS25SER mutant of human cathepsin S | x-ray diffraction | A | — | — |
| 1MS6 | Dipeptide Nitrile Inhibitor Bound to Cathepsin S. | x-ray diffraction | A | — | — |
| 1MS6 | Dipeptide nitrile inhibitor bound to cathepsin S. | x-ray diffraction | A | — | — |
| 1NPZ | Crystal structures of Cathepsin S inhibitor complexes | x-ray diffraction | A, B | — | — |
| 1NPZ | Crystal structures of cathepsin S inhibitor complexes | x-ray diffraction | A, B | — | — |
| 1NQC | Crystal structures of Cathepsin S inhibitor complexes | x-ray diffraction | A | — | — |
| 1NQC | Crystal structures of cathepsin S inhibitor complexes | x-ray diffraction | A | — | — |
| 2C0Y | The crystal structure of a CYS25ALA mutant of human procathepsin S | x-ray diffraction | A | — | — |
| 2C0Y | The crystal structure of a CYS25ALA mutant of human procathepsin S | x-ray diffraction | A | — | — |
| 2F1G | Cathepsin S in complex with non-covalent 2-(Benzoxazol-2-ylamino)-acetamide | x-ray diffraction | A, B | — | — |
| 2F1G | Cathepsin S in complex with non-covalent 2-(benzoxazol-2-ylamino)- acetamide | x-ray diffraction | A, B | — | — |
| 2FRA | Human Cathepsin S with CRA-27934, a Nitrile Inhibitor | x-ray diffraction | A, B | — | — |
| 2FRA | Human cathepsin S with cra-27934, a nitrile inhibitor | x-ray diffraction | A, B | — | — |
| 2FRQ | Human Cathepsin S with Inhibitor CRA-26871 | x-ray diffraction | A, B | — | — |
| 2FRQ | Human cathepsin S with inhibitor cra-26871 | x-ray diffraction | A, B | — | — |
| 2FT2 | Human Cathepsin S with Inhibitor CRA-29728 | x-ray diffraction | A, B | — | — |
| 2FT2 | Human cathepsin S with inhibitor cra-29728 | x-ray diffraction | A, B | — | — |
| 2FUD | Human Cathepsin S with Inhibitor CRA-27566 | x-ray diffraction | A, B | — | — |
| 2FUD | Human cathepsin S with inhibitor cra-27566 | x-ray diffraction | A, B | — | — |
| 2FYE | Mutant Human Cathepsin S with irreversible inhibitor CRA-14013 | x-ray diffraction | A | — | — |
| 2FYE | Mutant human cathepsin S with irreversible inhibitor cra-14013 | x-ray diffraction | A | — | — |
| 2G6D | Human cathepsin S mutant with vinyl sulfone inhibitor CRA-14009 | x-ray diffraction | A | — | — |
| 2G6D | Human cathepsin S mutant with vinyl sulfone inhibitor cra-14009 | x-ray diffraction | A | — | — |
| 2G7Y | Human Cathepsin S with inhibitor CRA-16981 | x-ray diffraction | A, B | — | — |
| 2G7Y | Human cathepsin S with inhibitor cra-16981 | x-ray diffraction | A, B | — | — |
| 2H7J | Crystal Structure of Cathepsin S in complex with a Nonpeptidic Inhibitor. | x-ray diffraction | A, B | — | — |
| 2H7J | Crystal structure of cathepsin S in complex with a nonpeptidic inhibitor. | x-ray diffraction | A, B | — | — |
| 2HH5 | Crystal Structure of Cathepsin S in complex with a Zinc mediated non-covalent arylaminoethyl amide | x-ray diffraction | B, A | — | — |
| 2HH5 | Crystal structure of cathepsin S in complex with a zinc mediated non-covalent arylaminoethyl amide | x-ray diffraction | B, A | — | — |
| 2HHN | Cathepsin S in complex with non covalent arylaminoethyl amide. | x-ray diffraction | A, B | — | — |
| 2HHN | Cathepsin S in complex with non covalent arylaminoethyl amide. | x-ray diffraction | A, B | — | — |
| 2HXZ | Crystal Structure of Cathepsin S in complex with a Nonpeptidic Inhibitor (Hexagonal spacegroup) | x-ray diffraction | A, B, C | — | — |
| 2HXZ | Crystal structure of cathepsin S in complex with a nonpeptidic inhibitor (hexagonal spacegroup) | x-ray diffraction | A, B, C | — | — |
| 2OP3 | The structure of cathepsin S with a novel 2-arylphenoxyacetaldehyde inhibitor derived by the… | x-ray diffraction | A, B | — | — |
| 2OP3 | The structure of cathepsin S with a novel 2- arylphenoxyacetaldehyde inhibitor derived by the… | x-ray diffraction | A, B | — | — |
| 2R9M | Cathepsin S complexed with Compound 15 | x-ray diffraction | A, B | — | — |
| 2R9M | Cathepsin S complexed with compound 15 | x-ray diffraction | A, B | — | — |
| 2R9N | Cathepsin S complexed with Compound 26 | x-ray diffraction | A, B | — | — |
| 2R9N | Cathepsin S complexed with compound 26 | x-ray diffraction | A, B | — | — |
| 2R9O | Cathepsin S complexed with Compound 8 | x-ray diffraction | A, B | — | — |
| 2R9O | Cathepsin S complexed with compound 8 | x-ray diffraction | A, B | — | — |
| 3IEJ | Pyrazole-based Cathepsin S Inhibitors with Arylalkynes as P1 Binding Elements | x-ray diffraction | A, B | — | — |
| 3IEJ | Pyrazole-based cathepsin S inhibitors with arylalkynes as P1 binding elements | x-ray diffraction | A, B | — | — |
| 3N3G | 4-(3-Trifluoromethylphenyl)-pyrimidine-2-carbonitrile as cathepsin S inhibitors: N3, not N1 is… | x-ray diffraction | A, B | — | — |
| 3N3G | 4-(3-trifluoromethylphenyl)-pyrimidine-2-carbonitrile as cathepsin S inhibitors: N3, not N1 is… | x-ray diffraction | A, B | — | — |
| 3N4C | 6-Phenyl-1H-imidazo[4,5-c]pyridine-4-carbonitrile as cathepsin S inhibitors | x-ray diffraction | A, B | — | — |
| 3N4C | 6-phenyl-1H-IMIDAZO[4,5-C]PYRIDINE-4-carbonitrile as cathepsin S inhibitors | x-ray diffraction | A, B | — | — |
| 3OVX | Cathepsin S in complex with a covalent inhibitor with an aldehyde warhead | x-ray diffraction | A, B | — | — |
| 3OVX | Cathepsin S in complex with a covalent inhibitor with an aldehyde warhead | x-ray diffraction | A, B | — | — |
| 4P6E | Crystal Structure of Human Cathepsin S Bound to a Non-covalent Inhibitor | x-ray diffraction | A, B | — | — |
| 4P6E | Crystal structure of human cathepsin S bound to a non-covalent inhibitor | x-ray diffraction | A, B | — | — |
| 4P6G | Crystal Structure of Human Cathepsin S Bound to a Non-covalent Inhibitor. | x-ray diffraction | A, B, C, D | — | — |
| 4P6G | Crystal structure of human cathepsin S bound to a non-covalent inhibitor. | x-ray diffraction | A, B, C, D | — | — |
| 5QBU | Crystal structure of human cathepsin-S with bound ligand | x-ray diffraction | A, B | B8J | — |
| 5QBV | Crystal structure of human Cathepsin-S with bound ligand | x-ray diffraction | A, B | N2D | 3 (best 0.43) |
| 5QBV | Crystal structure of human cathepsin-S with bound ligand | x-ray diffraction | A, B | N2D | — |
| 5QBW | Crystal structure of human cathepsin-S with bound ligand | x-ray diffraction | A | B8S | — |
| 5QBX | Crystal structure of human cathepsin-S with bound ligand | x-ray diffraction | A, B | B8V | — |
| 5QBY | Crystal structure of human cathepsin-S with bound ligand | x-ray diffraction | A, B | N2A | — |
37 records more on the page itself.
Ligands
- SO4 · Sulfate ion · in 11 records
- B8Y · N-{[2-chloro-5-(4-{3-[4-(6-chloro-3-methyl-2-oxo-2,3-dihydro-1H-benzimidazol-1-yl)piperidin-1-yl]propyl}-3-oxo-3,4-dihydropyrazin-2-yl)phenyl]methyl}-4-fluorobenzamide · in 2 records
- BAJ · 1-[5-{1-[3-(4-tert-butylpiperidin-1-yl)propyl]-5-(methylsulfonyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-3-yl}-2-(trifluoromethyl)phenyl]-N-[(4-fluorophenyl)methyl]methanamine · in 2 records
- BG7 · N-{[5-{1-[3-(dimethylamino)propyl]-5-[(piperidin-4-yl) acetyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-3-yl}-2-(trifluoromethyl)phenyl]methyl}-3-methylbut-2-enamide · in 2 records
- BHV · Tert-butyl 4-(2-{3-[3-{[(3-methylbut-2-enoyl) amino]methyl}-4-(trifluoromethyl)phenyl]-1-[3-(morpholin-4-yl)propyl]-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl}-2-oxoethyl)piperidine-1-carboxylate · in 2 records
- BJD · N-benzyl-1-{2-chloro-5-[(2-chloro-5-{5-(methylsulfonyl)-1-[3-(morpholin-4-yl)propyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-3-yl}phenyl) ethynyl]phenyl}methanamine · in 2 records
- BJS · 2-(3-[3-({3-[(benzylamino)methyl]-4-chlorophenyl}ethynyl)-4-chlorophenyl]-1-{3-[(3S)-3-methylmorpholin-4-yl]propyl}-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl)-2-oxoacetamide · in 2 records
- BJV · N-benzyl-1-{5-[(2-chloro-5-{5-(methylsulfonyl)-1-[3-(morpholin-4-yl)propyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-3-yl}phenyl)ethynyl]-2-methoxyphenyl}methanamine · in 2 records
- BQJ · 2-(dimethylamino)-1-[4-(2-oxo-2-{3-[3-{[2-(piperidin-1-yl)ethyl]sulfanyl}-4-(trifluoromethyl)phenyl]-1-propyl-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl}ethyl)piperidin-1-yl]ethan-1-one · in 2 records
- BQS · 2-[1-(cyclohexylmethyl)piperidin-4-yl]-1-{3-[3-{[2-(piperidin-1-yl)ethyl]sulfanyl}-4-(trifluoromethyl) phenyl]-1-propyl-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl}ethan-1-one · in 2 records
- N2D · N-[2-chloro-5-(1-{3-[4-(6-chloro-3-methyl-2-oxo-2,3-dihydro-1H-benzimidazol-1-yl)piperidin-1-yl]propyl}-6-oxo-1,6-dihydropyridazin-3-yl)benzyl]benzamide · in 2 records
- B8J · 1-[1-(3-{5-(1H-imidazole-5-carbonyl)-3-[4-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-1-yl}propyl)piperidin-4-yl]-3-methyl-1,3-dihydro-2H-benzimidazol-2-one · in 1 record
- B8S · N-{[2-chloro-5-(2-{3-[4-(6-chloro-3-methyl-2-oxo-2,3-dihydro-1H-benzimidazol-1-yl)piperidin-1-yl]propyl}-3-oxo-2,3-dihydropyridazin-4-yl)phenyl]methyl}-4-fluorobenzamide · in 1 record
- B8V · (2S)-1-[4-(2-methoxyphenyl)piperidin-1-yl]-3-{3-[3-{[2-(piperidin-1-yl)ethyl]sulfanyl}-4-(trifluoromethyl) phenyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-1-yl}propan-2-ol · in 1 record
- B9S · (2S)-1-(4,4-dimethylpiperidin-1-yl)-3-{3-[3-({[(4-fluorophenyl)methyl]amino}methyl)-4-(trifluoromethyl) phenyl]-5-(methylsulfonyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-1-yl}propan-2-ol · in 1 record
- B9Y · 1-{3-[3-{[2-(4-fluoropiperidin-1-yl)ethyl]sulfanyl}-4-(trifluoromethyl)phenyl]-1-[(2S)-2-hydroxy-3-(piperidin-1-yl)propyl]-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl}-2-hydroxyethan-1-one · in 1 record
- BC7 · 2-[5-[5-ethanoyl-1-[(2~{R})-2-oxidanyl-3-[4-(2-oxidanylpropan-2-yl)piperidin-1-yl]propyl]-6,7-dihydro-4~{H}-pyrazolo[4,3-c]pyridin-3-yl]-2-(trifluoromethyl)phenyl]sulfanyl-1-pyrrolidin-1-yl-ethanone · in 1 record
- BCJ · (4~{S})-1-[1-[(2~{S})-3-[3-[3-[2-(4-methylpiperidin-1-yl)ethylsulfanyl]-4-(trifluoromethyl)phenyl]-5-methylsulfonyl-6,7-dihydro-4~{H}-pyrazolo[4,3-c]pyridin-1-yl]-2-oxidanyl-propyl]piperidin-4-yl]-4-oxidanyl-pyrrolidin-2-one · in 1 record
- BFV · N-benzyl-1-{3-[(2-chloro-5-{5-(methylsulfonyl)-1-[3-(morpholin-4-yl)propyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-3-yl}phenyl) ethynyl]phenyl}methanamine · in 1 record
- BGJ · 1-{4-[(2-chloro-5-{1-[3-(4-cyclopropylpiperazin-1-yl) propyl]-5-(methylsulfonyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-3-yl}phenyl)ethynyl]phenyl}-N-[(4-chlorophenyl)methyl]methanamine · in 1 record
- BGY · Tert-butyl 4-(2-{3-(4-chloro-3-iodophenyl)-1-[3-(morpholin-4-yl)propyl]-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl}-2-oxoethyl)piperidine-1-carboxylate · in 1 record
- BHJ · {(3S)-7-[(2-chloro-5-{5-(methylsulfonyl)-1-[3-(morpholin-4-yl)propyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-3-yl}phenyl)ethynyl]-1,2,3,4-tetrahydroisoquinolin-3-yl}(piperidin-1-yl)methanone · in 1 record
- BJJ · N-benzyl-1-{2-chloro-5-[2-(2-chloro-5-{5-(methylsulfonyl)-1-[3-(morpholin-4-yl)propyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-3-yl}phenyl) ethyl]phenyl}methanamine · in 1 record
- BJY · 5-hydroxy-3-{1-[(2S)-2-hydroxy-3-{5-(methylsulfonyl)-3-[4-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-1-yl}propyl]piperidin-4-yl}-1H-pyrrolo[3,2-c]pyridin-5-ium · in 1 record
- BQP · 2-[1-(cyclohexylmethyl)piperidin-4-yl]-1-{3-[3-{[2-(4-fluoropiperidin-1-yl)ethyl]sulfanyl}-4-(trifluoromethyl)phenyl]-1-(3-hydroxypropyl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl}ethan-1-one · in 1 record
- CD · Cadmium ion · in 1 record
- CL · Chloride ion · in 1 record
- KH0 · ~{tert}-butyl ~{N}-[1-[(2~{S})-3-cyclopropyl-1-oxidanylidene-1-[[(2~{S},3~{S})-3-oxidanyl-4-oxidanylidene-1-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]-4-[(phenylmethyl)amino]butan-2-yl]amino]propan-2-yl]-2-oxidanylidene-pyridin-3-yl]carbamate · in 1 record
- N2A · N-[2-chloro-5-(1-{3-[4-(6-chloro-3-methyl-2-oxo-2,3-dihydro-1H-benzimidazol-1-yl)piperidin-1-yl]propyl}-6-oxo-1,6-dihydropyrimidin-5-yl)benzyl]-4-fluorobenzamide · in 1 record
- NO3 · Nitrate ion · in 1 record
Experiment against prediction
- 2FRQ chain B against the predicted model P25774: TM-score 1.00, RMSD 0.28 Å
- 2FRQ chain B against the predicted model P25774: TM-score 1.00, RMSD 0.28 Å
- 2FUD chain B against the predicted model P25774: TM-score 1.00, RMSD 0.28 Å
- 2FUD chain B against the predicted model P25774: TM-score 1.00, RMSD 0.28 Å
- 3OVX chain B against the predicted model P25774: TM-score 1.00, RMSD 0.28 Å
- 3OVX chain B against the predicted model P25774: TM-score 1.00, RMSD 0.28 Å
- 2H7J chain A against the predicted model P25774: TM-score 1.00, RMSD 0.29 Å
- 2H7J chain A against the predicted model P25774: TM-score 1.00, RMSD 0.29 Å
- 2FT2 chain A against the predicted model P25774: TM-score 1.00, RMSD 0.29 Å
- 2FT2 chain A against the predicted model P25774: TM-score 1.00, RMSD 0.29 Å
Elsewhere
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