5QC7
 
 | | Crystal structure of human Cathepsin-S with bound ligand | | Descriptor: | 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, Cathepsin S, DIMETHYL SULFOXIDE, ... | | 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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5QCF
 | | Crystal structure of human Cathepsin-S with bound ligand | | Descriptor: | Cathepsin S, GLYCEROL, 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, ... | | 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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5QBU
 | | Crystal structure of human Cathepsin-S with bound ligand | | Descriptor: | 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, 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 (2.78 Å) | | Cite: | Crystal structure of human Cathepsin-S with bound ligand
To be published
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5QC5
 | | Crystal structure of human Cathepsin-S with bound ligand | | Descriptor: | 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, 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 (2.4 Å) | | Cite: | Crystal structure of human Cathepsin-S with bound ligand
To be published
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1KLT
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3DYA
 | | HIV-1 RT with non-nucleoside inhibitor annulated Pyrazole 1 | | Descriptor: | 3-[6-bromo-2-fluoro-3-(1H-pyrazolo[3,4-c]pyridazin-3-ylmethyl)phenoxy]-5-chlorobenzonitrile, REVERSE TRANSCRIPTASE/RIBONUCLEASE H, p51 RT | | Authors: | Harris, S.F, Villasenor, A. | | Deposit date: | 2008-07-25 | | Release date: | 2008-11-25 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Design of annulated pyrazoles as inhibitors of HIV-1 reverse transcriptase
J.Med.Chem., 51, 2008
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3E01
 | | HIV-RT with non-nucleoside inhibitor annulated pyrazole 2 | | Descriptor: | 3-[2-bromo-4-(1H-pyrazolo[3,4-c]pyridazin-3-ylmethyl)phenoxy]-5-methylbenzonitrile, Gag-Pol polyprotein | | Authors: | Harris, S.F, Villasenor, A. | | Deposit date: | 2008-07-30 | | Release date: | 2008-11-25 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (2.95 Å) | | Cite: | Design of annulated pyrazoles as inhibitors of HIV-1 reverse transcriptase
J.Med.Chem., 51, 2008
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3DI6
 | | HIV-1 RT with pyridazinone non-nucleoside inhibitor | | Descriptor: | 6-(4-chloro-2-fluoro-3-phenoxybenzyl)pyridazin-3(2H)-one, Reverse transcriptase/ribonuclease H, p51 RT | | Authors: | Harris, S.F, Villasenor, A, Dunten, P. | | Deposit date: | 2008-06-19 | | Release date: | 2008-08-19 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (2.65 Å) | | Cite: | Discovery and optimization of pyridazinone non-nucleoside inhibitors of HIV-1 reverse transcriptase.
Bioorg.Med.Chem.Lett., 18, 2008
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2M50
 | | Analysis of the structural and molecular basis of voltage-sensitive sodium channel inhibition by the spider toxin, Huwentoxin-IV (-TRTX-Hh2a). | | Descriptor: | Mu-theraphotoxin-Hh2a | | Authors: | Gibbs, A, Minassian, N, Flinspach, M, Wickenden, A. | | Deposit date: | 2013-02-12 | | Release date: | 2013-06-19 | | Last modified: | 2023-11-29 | | Method: | SOLUTION NMR | | Cite: | Analysis of the Structural and Molecular Basis of Voltage-sensitive Sodium Channel Inhibition by the Spider Toxin Huwentoxin-IV ( mu-TRTX-Hh2a).
J.Biol.Chem., 288, 2013
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2M4Z
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2M4X
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3M8P
 | | HIV-1 RT with NNRTI TMC-125 | | Descriptor: | 4-({6-AMINO-5-BROMO-2-[(4-CYANOPHENYL)AMINO]PYRIMIDIN-4-YL}OXY)-3,5-DIMETHYLBENZONITRILE, Reverse transcriptase/ribonuclease H, p51 RT | | Authors: | Harris, S.F, Villasenor, A. | | Deposit date: | 2010-03-18 | | Release date: | 2010-05-19 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (2.67 Å) | | Cite: | Discovery of piperidin-4-yl-aminopyrimidines as HIV-1 reverse transcriptase inhibitors. N-benzyl derivatives with broad potency against resistant mutant viruses.
Bioorg.Med.Chem.Lett., 20, 2010
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3M8Q
 | | HIV-1 RT with AMINOPYRIMIDINE NNRTI | | Descriptor: | 3,5-dimethyl-4-{[2-({1-[4-(methylsulfonyl)benzyl]piperidin-4-yl}amino)pyrimidin-4-yl]oxy}benzonitrile, Reverse transcriptase/ribonuclease H, p51 RT | | Authors: | Harris, S.F, Villasenor, A. | | Deposit date: | 2010-03-18 | | Release date: | 2010-05-19 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Discovery of piperidin-4-yl-aminopyrimidines as HIV-1 reverse transcriptase inhibitors. N-benzyl derivatives with broad potency against resistant mutant viruses.
Bioorg.Med.Chem.Lett., 20, 2010
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3OUH
 | | PHD2-R127 with JNJ41536014 | | Descriptor: | 1-(5-chloro-6-fluoro-1H-benzimidazol-2-yl)-1H-pyrazole-4-carboxylic acid, Egl nine homolog 1, FE (II) ION, ... | | Authors: | Kim, H, Clark, R. | | Deposit date: | 2010-09-14 | | Release date: | 2010-12-01 | | Last modified: | 2018-04-18 | | Method: | X-RAY DIFFRACTION (2.51 Å) | | Cite: | Benzimidazole-2-pyrazole HIF Prolyl 4-Hydroxylase Inhibitors as Oral Erythropoietin Secretagogues.
ACS Med Chem Lett, 1, 2010
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3NBP
 | | HIV-1 reverse transcriptase with aminopyrimidine inhibitor 2 | | Descriptor: | 4-(4-{[4-(4-cyano-2,6-dimethylphenoxy)pyrimidin-2-yl]amino}piperidin-1-yl)benzenesulfonamide, MANGANESE (II) ION, Reverse transcriptase/ribonuclease H, ... | | Authors: | Harris, S.F, Villasenor, A.G. | | Deposit date: | 2010-06-03 | | Release date: | 2010-08-18 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (2.95 Å) | | Cite: | Discovery of piperidin-4-yl-aminopyrimidines as HIV-1 reverse transcriptase inhibitors. N-benzyl derivatives with broad potency against resistant mutant viruses.
Bioorg.Med.Chem.Lett., 20, 2010
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3OUI
 | | PHD2-R717 with 40787422 | | Descriptor: | ACETATE ION, DI(HYDROXYETHYL)ETHER, Egl nine homolog 1, ... | | Authors: | Arakaki, T.L, Kim, H. | | Deposit date: | 2010-09-14 | | Release date: | 2010-12-01 | | Last modified: | 2018-04-18 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Benzimidazole-2-pyrazole HIF Prolyl 4-Hydroxylase Inhibitors as Oral Erythropoietin Secretagogues.
ACS Med Chem Lett, 1, 2010
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3OUJ
 | | PHD2 with 2-Oxoglutarate | | Descriptor: | 2-OXOGLUTARIC ACID, Egl nine homolog 1, FE (II) ION, ... | | Authors: | Staker, B.L, Arakaki, T.L. | | Deposit date: | 2010-09-14 | | Release date: | 2010-12-01 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Benzimidazole-2-pyrazole HIF Prolyl 4-Hydroxylase Inhibitors as Oral Erythropoietin Secretagogues.
ACS Med Chem Lett, 1, 2010
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1PJP
 | | THE 2.2 A CRYSTAL STRUCTURE OF HUMAN CHYMASE IN COMPLEX WITH SUCCINYL-ALA-ALA-PRO-PHE-CHLOROMETHYLKETONE | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Chymase, SUCCINYL-ALA-ALA-PRO-PHE-CHLOROMETHYLKETONE INHIBITOR, ... | | Authors: | Pereira, P.J.B, Wang, Z.M, Rubin, H, Huber, R, Bode, W, Schechter, N.M, Strobl, S. | | Deposit date: | 1998-09-07 | | Release date: | 1999-03-02 | | Last modified: | 2024-04-24 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | The 2.2 A crystal structure of human chymase in complex with succinyl-Ala-Ala-Pro-Phe-chloromethylketone: structural explanation for its dipeptidyl carboxypeptidase specificity.
J.Mol.Biol., 286, 1999
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1NN6
 | | Human Pro-Chymase | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Chymase | | Authors: | Reiling, K.K, Krucinski, J, Miercke, L.J.W, Raymond, W.W, Caughey, G.H, Stroud, R.M. | | Deposit date: | 2003-01-12 | | Release date: | 2003-03-04 | | Last modified: | 2023-08-16 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Structure of human pro-chymase: a model for the activating transition of granule-associated proteases.
Biochemistry, 42, 2003
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5QD2
 | | Crystal structure of BACE complex with BMC017 | | Descriptor: | (4S)-4-[(1R)-1-hydroxy-2-({[3-(propan-2-yl)phenyl]methyl}amino)ethyl]-19-(methoxymethyl)-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 (2.5 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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5QCS
 | | Crystal structure of BACE complex with BMC024 | | Descriptor: | (2R,4S)-N-BUTYL-4-HYDROXY-2-METHYL- 4-((E)-(4AS,12R,15S,17AS)-15-METHYL -14,17-DIOXO-2,3,4,4A,6,9,11,12,13, 14,15,16,17,17A-TETRADECAHYDRO-1H-5 ,10-DITHIA-1,13,16-TRIAZA-BENZOCYCL OPENTADECEN-12-YL)-BUTYRAMIDE, 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 (2.31 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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5QDC
 | | Crystal structure of BACE complex with BMC019 hydrolyzed | | Descriptor: | (4S)-4-[(1R)-1,2-dihydroxyethyl]-N,N-dimethyl-2-oxo-11,16-dioxa-3-azatricyclo[15.3.1.1~6,10~]docosa-1(21),6(22),7,9,17,19-hexaene-19-carboxamide, Beta-secretase 1, GLYCEROL | | 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 (2.1 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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5QCW
 | | Crystal structure of BACE complex with BMC021 | | Descriptor: | (2R,4S)-N-butyl-4-[(2S,5S,7R)-2,7-dimethyl-3,15-dioxo-1,4-diazacyclopentadecan-5-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 (2.1 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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5QDA
 | | Crystal structure of BACE complex with BMC013 | | Descriptor: | (4S)-4-[(1R)-1-hydroxy-2-({[3-(propan-2-yl)phenyl]methyl}amino)ethyl]-18-methoxy-3,15,17-triazatricyclo[14.3.1.1~6,10~]henicosa-1(20),6(21),7,9,16,18-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 (2.1 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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5QCO
 | | Crystal structure of BACE complex with BMC016 | | Descriptor: | (4S)-19-acetyl-4-[(1R)-1-hydroxy-2-({1-[3-(propan-2-yl)phenyl]cyclopropyl}amino)ethyl]-11-oxa-3,16-diazatricyclo[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 (2.7 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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