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Structure paper

TitleCrystal structure of human Cathepsin-S with bound ligand
Journal, issue, pagesTo be published
Publish dateAug 4, 2017 (structure data deposition date)
AuthorsBembenek, S.D. / Ameriks, M.K. / Mirzadegan, T. / Yang, H. / Shao, C. / Burley, S.K.
External linksSearch PubMed
MethodsX-ray diffraction
Resolution1.74 - 3.01 Å
Structure data

PDB-5qbu:
Crystal structure of human Cathepsin-S with bound ligand
Method: X-RAY DIFFRACTION / Resolution: 2.78 Å

PDB-5qbw:
Crystal structure of human Cathepsin-S with bound ligand
Method: X-RAY DIFFRACTION / Resolution: 3.01 Å

PDB-5qbx:
Crystal structure of human Cathepsin-S with bound ligand
Method: X-RAY DIFFRACTION / Resolution: 2.1 Å

PDB-5qbz:
Crystal structure of human Cathepsin-S with bound ligand
Method: X-RAY DIFFRACTION / Resolution: 2.8 Å

PDB-5qc0:
Crystal structure of human Cathepsin-S with bound ligand
Method: X-RAY DIFFRACTION / Resolution: 1.9 Å

PDB-5qc1:
Crystal structure of human Cathepsin-S with bound ligand
Method: X-RAY DIFFRACTION / Resolution: 2.082 Å

PDB-5qc2:
Crystal structure of human Cathepsin-S with bound ligand
Method: X-RAY DIFFRACTION / Resolution: 2.26 Å

PDB-5qc3:
Crystal structure of human Cathepsin-S with bound ligand
Method: X-RAY DIFFRACTION / Resolution: 1.998 Å

PDB-5qc5:
Crystal structure of human Cathepsin-S with bound ligand
Method: X-RAY DIFFRACTION / Resolution: 2.4 Å

PDB-5qc6:
Crystal structure of human Cathepsin-S with bound ligand
Method: X-RAY DIFFRACTION / Resolution: 2.1 Å

PDB-5qc7:
Crystal structure of human Cathepsin-S with bound ligand
Method: X-RAY DIFFRACTION / Resolution: 1.9 Å

PDB-5qc8:
Crystal structure of human Cathepsin-S with bound ligand
Method: X-RAY DIFFRACTION / Resolution: 1.74 Å

PDB-5qc9:
Crystal structure of human Cathepsin-S with bound ligand
Method: X-RAY DIFFRACTION / Resolution: 2 Å

PDB-5qca:
Crystal structure of human Cathepsin-S with bound ligand
Method: X-RAY DIFFRACTION / Resolution: 2.29 Å

PDB-5qcb:
Crystal structure of human Cathepsin-S with bound ligand
Method: X-RAY DIFFRACTION / Resolution: 2.2 Å

PDB-5qcc:
Crystal structure of human Cathepsin-S with bound ligand
Method: X-RAY DIFFRACTION / Resolution: 1.8 Å

PDB-5qcd:
Crystal structure of human Cathepsin-S with bound ligand
Method: X-RAY DIFFRACTION / Resolution: 1.95 Å

PDB-5qce:
Crystal structure of human Cathepsin-S with bound ligand
Method: X-RAY DIFFRACTION / Resolution: 2.78 Å

PDB-5qcf:
Crystal structure of human Cathepsin-S with bound ligand
Method: X-RAY DIFFRACTION / Resolution: 2.1 Å

PDB-5qcg:
Crystal structure of human Cathepsin-S with bound ligand
Method: X-RAY DIFFRACTION / Resolution: 2.7 Å

PDB-5qch:
Crystal structure of human Cathepsin-S with bound ligand
Method: X-RAY DIFFRACTION / Resolution: 2.2 Å

PDB-5qci:
Crystal structure of human Cathepsin-S with bound ligand
Method: X-RAY DIFFRACTION / Resolution: 2.179 Å

PDB-5qcj:
Crystal structure of human Cathepsin-S with bound ligand
Method: X-RAY DIFFRACTION / Resolution: 2 Å

Chemicals

ChemComp-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

ChemComp-HOH:
WATER

ChemComp-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

ChemComp-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

ChemComp-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

ChemComp-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

ChemComp-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

ChemComp-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

ChemComp-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

ChemComp-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

ChemComp-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

ChemComp-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

ChemComp-EOH:
ETHANOL

ChemComp-DMS:
DIMETHYL SULFOXIDE / DMSO, precipitant*YM

ChemComp-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

ChemComp-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

ChemComp-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

ChemComp-SO4:
SULFATE ION

ChemComp-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

ChemComp-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

ChemComp-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

ChemComp-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

ChemComp-GOL:
GLYCEROL

ChemComp-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

ChemComp-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

ChemComp-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

ChemComp-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

Source
  • homo sapiens (human)
KeywordsHYDROLASE / D3R / Cathepsin S / Ligand Docking

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