5QC1
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![BU of 5qc1 by Molmil](/molmil-images/mine/5qc1) | Crystal structure of human Cathepsin-S with bound ligand | Descriptor: | (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, Cathepsin S | Authors: | Bembenek, S.D, Ameriks, M.K, Mirzadegan, T, Yang, H, Shao, C, Burley, S.K. | Deposit date: | 2017-08-04 | Release date: | 2017-12-20 | Last modified: | 2021-11-17 | Method: | X-RAY DIFFRACTION (2.082 Å) | Cite: | Crystal structure of human Cathepsin-S with bound ligand To be published
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5QCH
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![BU of 5qch by Molmil](/molmil-images/mine/5qch) | Crystal structure of human Cathepsin-S with bound ligand | Descriptor: | 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, Cathepsin S, GLYCEROL, ... | Authors: | Bembenek, S.D, Ameriks, M.K, Mirzadegan, T, Yang, H, Shao, C, Burley, S.K. | Deposit date: | 2017-08-04 | Release date: | 2017-12-20 | Last modified: | 2021-11-17 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Crystal structure of human Cathepsin-S with bound ligand To be published
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5QD3
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![BU of 5qd3 by Molmil](/molmil-images/mine/5qd3) | Crystal structure of BACE complex with BMC010 | Descriptor: | (10R,12S)-12-[(1R)-1-hydroxy-2-({[3-(propan-2-yl)phenyl]methyl}amino)ethyl]-17-(methoxymethyl)-10-methyl-2,13-diazabicyclo[13.3.1]nonadeca-1(19),15,17-trien-14-one, Beta-secretase 1 | Authors: | Rondeau, J.M, Shao, C, Yang, H, Burley, S.K. | Deposit date: | 2017-12-01 | Release date: | 2020-06-03 | Last modified: | 2021-02-10 | Method: | X-RAY DIFFRACTION (2.46 Å) | Cite: | D3R grand challenge 4: blind prediction of protein-ligand poses, affinity rankings, and relative binding free energies. J.Comput.Aided Mol.Des., 34, 2020
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5QC0
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![BU of 5qc0 by Molmil](/molmil-images/mine/5qc0) | Crystal structure of human Cathepsin-S with bound ligand | Descriptor: | 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, Cathepsin S | Authors: | Bembenek, S.D, Ameriks, M.K, Mirzadegan, T, Yang, H, Shao, C, Burley, S.K. | Deposit date: | 2017-08-04 | Release date: | 2017-12-20 | Last modified: | 2021-11-17 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Crystal structure of human Cathepsin-S with bound ligand To be published
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5QCG
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![BU of 5qcg by Molmil](/molmil-images/mine/5qcg) | Crystal structure of human Cathepsin-S with bound ligand | Descriptor: | Cathepsin S, 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, SULFATE ION | Authors: | Bembenek, S.D, Ameriks, M.K, Mirzadegan, T, Yang, H, Shao, C, Burley, S.K. | Deposit date: | 2017-08-04 | Release date: | 2017-12-20 | Last modified: | 2021-11-17 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Crystal structure of human Cathepsin-S with bound ligand To be published
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5QCD
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![BU of 5qcd by Molmil](/molmil-images/mine/5qcd) | Crystal structure of human Cathepsin-S with bound ligand | Descriptor: | Cathepsin S, SULFATE ION, {(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 | Authors: | Bembenek, S.D, Ameriks, M.K, Mirzadegan, T, Yang, H, Shao, C, Burley, S.K. | Deposit date: | 2017-08-04 | Release date: | 2017-12-20 | Last modified: | 2021-11-17 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Crystal structure of human Cathepsin-S with bound ligand To be published
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5QCY
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![BU of 5qcy by Molmil](/molmil-images/mine/5qcy) | Crystal structure of BACE complex with BMC008 | Descriptor: | (9R,11S)-11-[(1R)-1-hydroxy-2-({[3-(propan-2-yl)phenyl]methyl}amino)ethyl]-9-methyl-16-(1,3-oxazol-2-yl)-3-[(1R)-1-phenylethyl]-3,12-diazabicyclo[12.3.1]octadeca-1(18),14,16-triene-2,13-dione, Beta-secretase 1 | Authors: | Rondeau, J.M, Shao, C, Yang, H, Burley, S.K. | Deposit date: | 2017-12-01 | Release date: | 2020-06-03 | Last modified: | 2021-02-10 | Method: | X-RAY DIFFRACTION (2.15 Å) | Cite: | D3R grand challenge 4: blind prediction of protein-ligand poses, affinity rankings, and relative binding free energies. J.Comput.Aided Mol.Des., 34, 2020
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5QCX
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![BU of 5qcx by Molmil](/molmil-images/mine/5qcx) | Crystal structure of BACE complex with BMC007 | Descriptor: | (9R,11S)-3-ethyl-11-[(1R)-1-hydroxy-2-({[3-(propan-2-yl)phenyl]methyl}amino)ethyl]-9-methyl-3,12-diazabicyclo[12.3.1]octadeca-1(18),14,16-triene-2,13-dione, Beta-secretase 1 | Authors: | Rondeau, J.M, Shao, C, Yang, H, Burley, S.K. | Deposit date: | 2017-12-01 | Release date: | 2020-06-03 | Last modified: | 2021-02-10 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | D3R grand challenge 4: blind prediction of protein-ligand poses, affinity rankings, and relative binding free energies. J.Comput.Aided Mol.Des., 34, 2020
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5QD9
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![BU of 5qd9 by Molmil](/molmil-images/mine/5qd9) | Crystal structure of BACE complex with BMC005 | Descriptor: | (5S,8S,10R)-8-[(1R)-2-{[1-(3-tert-butylphenyl)cyclopropyl]amino}-1-hydroxyethyl]-4,5,10-trimethyl-1-oxa-4,7-diazacyclohexadecane-3,6-dione, Beta-secretase 1 | Authors: | Rondeau, J.M, Shao, C, Yang, H, Burley, S.K. | Deposit date: | 2017-12-01 | Release date: | 2020-06-03 | Last modified: | 2021-02-10 | Method: | X-RAY DIFFRACTION (2.602 Å) | Cite: | D3R grand challenge 4: blind prediction of protein-ligand poses, affinity rankings, and relative binding free energies. J.Comput.Aided Mol.Des., 34, 2020
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5JGL
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![BU of 5jgl by Molmil](/molmil-images/mine/5jgl) | Crystal structure of GtmA in complex with S-Adenosylmethionine | Descriptor: | S-ADENOSYLMETHIONINE, SODIUM ION, UbiE/COQ5 family methyltransferase, ... | Authors: | Dolan, S.K, Bock, T, Hering, V, Jones, G.W, Blankenfeldt, W, Doyle, S. | Deposit date: | 2016-04-20 | Release date: | 2017-03-01 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.28 Å) | Cite: | Structural, mechanistic and functional insight into gliotoxinbis-thiomethylation inAspergillus fumigatus. Open Biol, 7, 2017
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5QC9
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![BU of 5qc9 by Molmil](/molmil-images/mine/5qc9) | Crystal structure of human Cathepsin-S with bound ligand | Descriptor: | Cathepsin S, 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 | Authors: | Bembenek, S.D, Ameriks, M.K, Mirzadegan, T, Yang, H, Shao, C, Burley, S.K. | Deposit date: | 2017-08-04 | Release date: | 2017-12-20 | Last modified: | 2021-11-17 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Crystal structure of human Cathepsin-S with bound ligand To be published
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5QCP
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![BU of 5qcp by Molmil](/molmil-images/mine/5qcp) | Crystal structure of BACE complex with BMC018 | Descriptor: | (4S)-4-[(1R)-1-hydroxy-2-({[3-(propan-2-yl)phenyl]methyl}amino)ethyl]-19-(2-oxopropoxy)-11,16-dioxa-3-azatricyclo[15.3.1.1~6,10~]docosa-1(21),6(22),7,9,17,19-hexaen-2-one, Beta-secretase 1 | Authors: | Rondeau, J.M, Shao, C, Yang, H, Burley, S.K. | Deposit date: | 2017-12-01 | Release date: | 2020-06-03 | Last modified: | 2021-02-10 | Method: | X-RAY DIFFRACTION (2.45 Å) | Cite: | D3R grand challenge 4: blind prediction of protein-ligand poses, affinity rankings, and relative binding free energies. J.Comput.Aided Mol.Des., 34, 2020
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5QD5
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![BU of 5qd5 by Molmil](/molmil-images/mine/5qd5) | Crystal structure of BACE complex with BMC009 | Descriptor: | (10S,12S)-17-chloro-12-[(1R)-1-hydroxy-2-({[3-(propan-2-yl)phenyl]methyl}amino)ethyl]-10-methyl-7-oxa-2,13,18-triazabicyclo[13.3.1]nonadeca-1(19),15,17-trien-14-one, Beta-secretase 1 | Authors: | Rondeau, J.M, Shao, C, Yang, H, Burley, S.K. | Deposit date: | 2017-12-01 | Release date: | 2020-06-03 | Last modified: | 2021-02-10 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | D3R grand challenge 4: blind prediction of protein-ligand poses, affinity rankings, and relative binding free energies. J.Comput.Aided Mol.Des., 34, 2020
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5JI7
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![BU of 5ji7 by Molmil](/molmil-images/mine/5ji7) | |
5JI9
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![BU of 5ji9 by Molmil](/molmil-images/mine/5ji9) | |
5JIU
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![BU of 5jiu by Molmil](/molmil-images/mine/5jiu) | |
5JGJ
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![BU of 5jgj by Molmil](/molmil-images/mine/5jgj) | Crystal structure of GtmA | Descriptor: | UbiE/COQ5 family methyltransferase, putative | Authors: | Dolan, S.K, Bock, T, Hering, V, Jones, G.W, Blankenfeldt, W, Doyle, S. | Deposit date: | 2016-04-20 | Release date: | 2017-03-01 | Last modified: | 2018-03-28 | Method: | X-RAY DIFFRACTION (1.66 Å) | Cite: | Structural, mechanistic and functional insight into gliotoxinbis-thiomethylation inAspergillus fumigatus. Open Biol, 7, 2017
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5JIA
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![BU of 5jia by Molmil](/molmil-images/mine/5jia) | |
5QCA
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![BU of 5qca by Molmil](/molmil-images/mine/5qca) | Crystal structure of human Cathepsin-S with bound ligand | Descriptor: | 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, Cathepsin S, SULFATE ION | Authors: | Bembenek, S.D, Ameriks, M.K, Mirzadegan, T, Yang, H, Shao, C, Burley, S.K. | Deposit date: | 2017-08-04 | Release date: | 2017-12-20 | Last modified: | 2021-11-17 | Method: | X-RAY DIFFRACTION (2.29 Å) | Cite: | Crystal structure of human Cathepsin-S with bound ligand To be published
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5QD1
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![BU of 5qd1 by Molmil](/molmil-images/mine/5qd1) | Crystal structure of BACE complex with BMC011 | Descriptor: | (10S,12S)-12-[(1R)-1-hydroxy-2-({[3-(propan-2-yl)phenyl]methyl}amino)ethyl]-17-(methoxymethyl)-10-methyl-7-oxa-2,13-diazabicyclo[13.3.1]nonadeca-1(19),15,17-trien-14-one, Beta-secretase 1 | Authors: | Rondeau, J.M, Shao, C, Yang, H, Burley, S.K. | Deposit date: | 2017-12-01 | Release date: | 2020-06-03 | Last modified: | 2021-02-10 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | D3R grand challenge 4: blind prediction of protein-ligand poses, affinity rankings, and relative binding free energies. J.Comput.Aided Mol.Des., 34, 2020
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5QC2
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![BU of 5qc2 by Molmil](/molmil-images/mine/5qc2) | Crystal structure of human Cathepsin-S with bound ligand | Descriptor: | 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, Cathepsin S | Authors: | Bembenek, S.D, Ameriks, M.K, Mirzadegan, T, Yang, H, Shao, C, Burley, S.K. | Deposit date: | 2017-08-04 | Release date: | 2017-12-20 | Last modified: | 2021-11-17 | Method: | X-RAY DIFFRACTION (2.26 Å) | Cite: | Crystal structure of human Cathepsin-S with bound ligand To be published
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5QCI
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![BU of 5qci by Molmil](/molmil-images/mine/5qci) | Crystal structure of human Cathepsin-S with bound ligand | Descriptor: | Cathepsin S, GLYCEROL, 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, ... | Authors: | Bembenek, S.D, Ameriks, M.K, Mirzadegan, T, Yang, H, Shao, C, Burley, S.K. | Deposit date: | 2017-08-04 | Release date: | 2017-12-20 | Last modified: | 2021-11-17 | Method: | X-RAY DIFFRACTION (2.179 Å) | Cite: | Crystal structure of human Cathepsin-S with bound ligand To be published
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5QCU
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![BU of 5qcu by Molmil](/molmil-images/mine/5qcu) | Crystal structure of BACE complex with BMC022 | Descriptor: | (2R,4S)-N-butyl-4-[(5S,8S,10R)-5,10-dimethyl-3,3,6-trioxo-3lambda~6~-thia-7-azabicyclo[11.3.1]heptadeca-1(17),13,15-trien-8-yl]-4-hydroxy-2-methylbutanamide, Beta-secretase 1 | Authors: | Rondeau, J.M, Shao, C, Yang, H, Burley, S.K. | Deposit date: | 2017-12-01 | Release date: | 2020-06-03 | Last modified: | 2021-02-10 | Method: | X-RAY DIFFRACTION (1.951 Å) | Cite: | D3R grand challenge 4: blind prediction of protein-ligand poses, affinity rankings, and relative binding free energies. J.Comput.Aided Mol.Des., 34, 2020
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5QD6
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![BU of 5qd6 by Molmil](/molmil-images/mine/5qd6) | Crystal structure of BACE complex with BMC004 | Descriptor: | (3S,14R,16S)-16-[1,1-dihydroxy-2-({[3-(propan-2-yl)phenyl]methyl}amino)ethyl]-3,4,14-trimethyl-1,4-diazacyclohexadecane-2,5-dione, Beta-secretase 1 | Authors: | Rondeau, J.M, Shao, C, Yang, H, Burley, S.K. | Deposit date: | 2017-12-01 | Release date: | 2020-06-03 | Last modified: | 2021-02-10 | Method: | X-RAY DIFFRACTION (2.51 Å) | Cite: | D3R grand challenge 4: blind prediction of protein-ligand poses, affinity rankings, and relative binding free energies. J.Comput.Aided Mol.Des., 34, 2020
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5QBX
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![BU of 5qbx by Molmil](/molmil-images/mine/5qbx) | Crystal structure of human Cathepsin-S with bound ligand | Descriptor: | (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, Cathepsin S | Authors: | Bembenek, S.D, Ameriks, M.K, Mirzadegan, T, Yang, H, Shao, C, Burley, S.K. | Deposit date: | 2017-08-04 | Release date: | 2017-12-20 | Last modified: | 2021-11-17 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Crystal structure of human Cathepsin-S with bound ligand To be published
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