7WMK
 
 | | PQQ-dependent alcohol dehydrogenase complexed with PQQ | | Descriptor: | 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, ACETATE ION, CALCIUM ION, ... | | Authors: | Chen, M, Yang, H, Lv, F. | | Deposit date: | 2022-01-15 | | Release date: | 2022-09-07 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.47 Å) | | Cite: | Structure-Function Analysis of a Quinone-Dependent Dehydrogenase Capable of Deoxynivalenol Detoxification.
J.Agric.Food Chem., 70, 2022
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7WMD
 | | PQQ-dependent alcohol dehydrogenase detoxifying DON | | Descriptor: | CALCIUM ION, PQQ-dependent alcohol dehydrogenase | | Authors: | Chen, M, Yang, H, Lv, F. | | Deposit date: | 2022-01-14 | | Release date: | 2022-09-07 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Structure-Function Analysis of a Quinone-Dependent Dehydrogenase Capable of Deoxynivalenol Detoxification.
J.Agric.Food Chem., 70, 2022
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8HWN
 | | aldo-keto reductase DepB | | Descriptor: | CHLORIDE ION, DepB, SODIUM ION | | Authors: | Chen, M, Yang, H, Lu, F. | | Deposit date: | 2022-12-31 | | Release date: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | The structure of DepB capable of DON detoxification
To Be Published
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3PHD
 | | Crystal structure of human HDAC6 in complex with ubiquitin | | Descriptor: | Histone deacetylase 6, Polyubiquitin, ZINC ION | | Authors: | Dong, A, Qui, W, Ravichandran, M, Schuetz, A, Loppnau, P, Li, F, Mackenzie, F, Kozieradzki, I, Ouyang, H, Structural Genomics Consortium (SGC) | | Deposit date: | 2010-11-03 | | Release date: | 2011-02-23 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | Protein Aggregates Are Recruited to Aggresome by Histone Deacetylase 6 via Unanchored Ubiquitin C Termini.
J.Biol.Chem., 287, 2012
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1VE7
 | | Crystal structure of an acylpeptide hydrolase/esterase from Aeropyrum pernix K1 in complex with p-nitrophenyl phosphate | | Descriptor: | 4-NITROPHENYL PHOSPHATE, Acylamino-acid-releasing enzyme, GLYCEROL | | Authors: | Bartlam, M, Wang, G, Gao, R, Yang, H, Zhao, X, Xie, G, Cao, S, Feng, Y, Rao, Z. | | Deposit date: | 2004-03-27 | | Release date: | 2004-11-02 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Crystal structure of an acylpeptide hydrolase/esterase from Aeropyrum pernix K1
STRUCTURE, 12, 2004
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1LBW
 | | Crystal Structure of apo-form (P32) of dual activity FBPase/IMPase (AF2372) from Archaeoglobus fulgidus | | Descriptor: | fructose 1,6-bisphosphatase/inositol monophosphatase | | Authors: | Stieglitz, K.A, Johnson, K.A, Yang, H, Roberts, M.F, Seaton, B.A, Head, J.F, Stec, B. | | Deposit date: | 2002-04-04 | | Release date: | 2002-05-22 | | Last modified: | 2023-08-16 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Crystal structure of a dual activity IMPase/FBPase (AF2372) from Archaeoglobus fulgidus. The story of a mobile loop.
J.Biol.Chem., 277, 2002
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1LBZ
 | | Crystal Structure of a complex (P32 crystal form) of dual activity FBPase/IMPase (AF2372) from Archaeoglobus fulgidus with 3 Calcium ions and Fructose-1,6 bisphosphate | | Descriptor: | 1,6-di-O-phosphono-beta-D-fructofuranose, CALCIUM ION, fructose 1,6-bisphosphatase/inositol monophosphatase | | Authors: | Stieglitz, K.A, Johnson, K.A, Yang, H, Roberts, M.F, Seaton, B.A, Head, J.F, Stec, B. | | Deposit date: | 2002-04-04 | | Release date: | 2002-05-22 | | Last modified: | 2023-08-16 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Crystal structure of a dual activity IMPase/FBPase (AF2372) from Archaeoglobus fulgidus. The story of a mobile loop.
J.Biol.Chem., 277, 2002
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1LBX
 | | Crystal Structure of a ternary complex of dual activity FBPase/IMPase (AF2372) from Archaeoglobus fulgidus with Calcium ions and D-myo-Inositol-1-Phosphate | | Descriptor: | CALCIUM ION, D-MYO-INOSITOL-1-PHOSPHATE, fructose 1,6-bisphosphatase/inositol monophosphatase | | Authors: | Stieglitz, K.A, Johnson, K.A, Yang, H, Roberts, M.F, Seaton, B.A, Head, J.F, Stec, B. | | Deposit date: | 2002-04-04 | | Release date: | 2002-05-22 | | Last modified: | 2023-08-16 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Crystal structure of a dual activity IMPase/FBPase (AF2372) from Archaeoglobus fulgidus. The story of a mobile loop.
J.Biol.Chem., 277, 2002
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3GIZ
 | | Crystal structure of the Fab fragment of anti-CD20 antibody Ofatumumab | | Descriptor: | Fab fragment of anti-CD20 antibody Ofatumumab, heavy chain, light chain, ... | | Authors: | Du, J, Yang, H, Ding, J. | | Deposit date: | 2009-03-07 | | Release date: | 2009-05-26 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Structure of the Fab fragment of therapeutic antibody Ofatumumab provides insights into the recognition mechanism with CD20
Mol.Immunol., 46, 2009
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1LM8
 | | Structure of a HIF-1a-pVHL-ElonginB-ElonginC Complex | | Descriptor: | ELONGIN B, ELONGIN C, Hypoxia-inducible factor 1 alpha, ... | | Authors: | Min, J.-H, Yang, H, Ivan, M, Gertler, F, Kaelin JR, W.G, Pavletich, N.P. | | Deposit date: | 2002-04-30 | | Release date: | 2002-06-12 | | Last modified: | 2023-08-16 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Structure of an HIF-1alpha -pVHL complex: hydroxyproline recognition in signaling.
Science, 296, 2002
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6NR4
 | | Cryo-EM structure of the TRPM8 ion channel with low occupancy icilin, PI(4,5)P2, and calcium | | Descriptor: | Transient receptor potential cation channel subfamily M member 8 | | Authors: | Yin, Y, Le, S.C, Hsu, A.L, Borgnia, M.J, Yang, H, Lee, S.-Y. | | Deposit date: | 2019-01-22 | | Release date: | 2019-02-20 | | Last modified: | 2019-12-18 | | Method: | ELECTRON MICROSCOPY (4.3 Å) | | Cite: | Structural basis of cooling agent and lipid sensing by the cold-activated TRPM8 channel.
Science, 363, 2019
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6NR2
 | | Cryo-EM structure of the TRPM8 ion channel in complex with the menthol analog WS-12 and PI(4,5)P2 | | Descriptor: | (1R,2S,5R)-N-(4-methoxyphenyl)-5-methyl-2-(propan-2-yl)cyclohexane-1-carboxamide, (2S)-1-{[(R)-hydroxy{[(1R,2R,3S,4R,5R,6S)-2,3,6-trihydroxy-4,5-bis(phosphonooxy)cyclohexyl]oxy}phosphoryl]oxy}-3-(octadecanoyloxy)propan-2-yl icosa-5,8,11,14-tetraenoate, Transient receptor potential cation channel subfamily M member 8 | | Authors: | Yin, Y, Le, S.C, Hsu, A.L, Borgnia, M.J, Yang, H, Lee, S.-Y. | | Deposit date: | 2019-01-22 | | Release date: | 2019-02-20 | | Last modified: | 2019-12-18 | | Method: | ELECTRON MICROSCOPY (4 Å) | | Cite: | Structural basis of cooling agent and lipid sensing by the cold-activated TRPM8 channel.
Science, 363, 2019
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5QD4
 | | Crystal structure of BACE complex with BMC023 | | Descriptor: | Beta-secretase 1, {(E)-(3R,6S,9R)-3-[(1S,3R)-3-((S)-1 -BUTYLCARBAMOYL-2-METHYL-PROPYLCARB AMOYL)-1-HYDROXY-BUTYL]-6-METHYL-5, 8-DIOXO-1,11-DITHIA-4,7-DIAZA-CYCLO PENTADEC-13-EN-9-YL}-CARBAMIC ACID TERT-BUTYL ESTER | | 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 (2.112 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
 | | 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
 | | 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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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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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
 | | 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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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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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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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
 | | 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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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
 | | 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
 | | 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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