1P2A
 
 | | The structure of cyclin dependent kinase 2 (CKD2) with a trisubstituted naphthostyril inhibitor | | Descriptor: | 5-[(2-AMINOETHYL)AMINO]-6-FLUORO-3-(1H-PYRROL-2-YL)BENZO[CD]INDOL-2(1H)-ONE, Cell division protein kinase 2 | | Authors: | Liu, J.-J, Dermatakis, A, Lukacs, C.M, Konzelmann, F, Chen, Y, Kammlott, U, Depinto, W, Yang, H, Yin, X, Chen, Y, Schutt, A, Simcox, M.E, Luk, K.-C. | | Deposit date: | 2003-04-15 | | Release date: | 2003-07-15 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | 3,5,6-Trisubstituted Naphthostyrils as CDK2 Inhibitors
BIOORG.MED.CHEM., 13, 2003
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8HEC
 | | SARS-CoV-2 Spike trimer in complex with RmAb 9H1 Fab in the class 2 conformation | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Spike glycoprotein, ... | | Authors: | Guo, H, Gao, Y, Lu, Y, Yang, H, Ji, X. | | Deposit date: | 2022-11-08 | | Release date: | 2023-04-26 | | Method: | ELECTRON MICROSCOPY (3.5 Å) | | Cite: | Mechanism of an RBM-targeted rabbit monoclonal antibody 9H1 neutralizing SARS-CoV-2.
Biochem.Biophys.Res.Commun., 660, 2023
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8HED
 | | Local refinement of the SARS-CoV-2 Spike trimer in complex with RmAb 9H1 Fab | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Spike protein S1, ... | | Authors: | Guo, H, Gao, Y, Lu, Y, Yang, H, Ji, X. | | Deposit date: | 2022-11-08 | | Release date: | 2023-04-26 | | Method: | ELECTRON MICROSCOPY (3.59 Å) | | Cite: | Mechanism of an RBM-targeted rabbit monoclonal antibody 9H1 neutralizing SARS-CoV-2.
Biochem.Biophys.Res.Commun., 660, 2023
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8HEB
 | | SARS-CoV-2 Spike trimer in complex with RmAb 9H1 Fab in the class 1 conformation | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Spike glycoprotein, ... | | Authors: | Guo, H, Gao, Y, Lu, Y, Yang, H, Ji, X. | | Deposit date: | 2022-11-08 | | Release date: | 2023-04-26 | | Method: | ELECTRON MICROSCOPY (3.53 Å) | | Cite: | Mechanism of an RBM-targeted rabbit monoclonal antibody 9H1 neutralizing SARS-CoV-2.
Biochem.Biophys.Res.Commun., 660, 2023
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4YOC
 | | Crystal Structure of human DNMT1 and USP7/HAUSP complex | | Descriptor: | DNA (cytosine-5)-methyltransferase 1, Ubiquitin carboxyl-terminal hydrolase 7, ZINC ION | | Authors: | Cheng, J, Yang, H, Fang, J, Gong, R, Wang, P, Li, Z, Xu, Y. | | Deposit date: | 2015-03-11 | | Release date: | 2015-05-27 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (2.916 Å) | | Cite: | Molecular mechanism for USP7-mediated DNMT1 stabilization by acetylation.
Nat Commun, 6, 2015
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5IAY
 | | NMR structure of UHRF1 Tandem Tudor Domains in a complex with Spacer peptide | | Descriptor: | E3 ubiquitin-protein ligase UHRF1, Spacer | | Authors: | Fang, J, Cheng, J, Wang, J, Zhang, Q, Liu, M, Gong, R, Wang, P, Zhang, X, Feng, Y, Lan, W, Gong, Z, Tang, C, Wong, J, Yang, H, Cao, C, Xu, Y. | | Deposit date: | 2016-02-22 | | Release date: | 2016-04-20 | | Last modified: | 2024-05-01 | | Method: | SOLUTION NMR | | Cite: | Hemi-methylated DNA opens a closed conformation of UHRF1 to facilitate its histone recognition
Nat Commun, 7, 2016
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7BQY
 | | THE CRYSTAL STRUCTURE OF COVID-19 MAIN PROTEASE IN COMPLEX WITH AN INHIBITOR N3 at 1.7 angstrom | | Descriptor: | 3C-like proteinase, N-[(5-METHYLISOXAZOL-3-YL)CARBONYL]ALANYL-L-VALYL-N~1~-((1R,2Z)-4-(BENZYLOXY)-4-OXO-1-{[(3R)-2-OXOPYRROLIDIN-3-YL]METHYL}BUT-2-ENYL)-L-LEUCINAMIDE | | Authors: | Liu, X, Zhang, B, Jin, Z, Yang, H, Rao, Z. | | Deposit date: | 2020-03-26 | | Release date: | 2020-04-22 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Structure of Mprofrom SARS-CoV-2 and discovery of its inhibitors.
Nature, 582, 2020
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2PH7
 | | Crystal structure of AF2093 from Archaeoglobus fulgidus | | Descriptor: | Uncharacterized protein AF_2093 | | Authors: | Chang, J.C, Yang, H, Hwang, J, Zhu, J, Chen, L, Fu, Z.-Q, Xu, H, Rose, J.P, Wang, B.-C, Southeast Collaboratory for Structural Genomics (SECSG) | | Deposit date: | 2007-04-10 | | Release date: | 2007-05-08 | | Last modified: | 2018-01-24 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Crystal structure of AF2093 from Archaeoglobus fulgidus.
To be Published
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2Q62
 | | Crystal Structure of ArsH from Sinorhizobium meliloti | | Descriptor: | SULFATE ION, arsH | | Authors: | Ye, J, Yang, H, Bhattacharjee, H, Rosen, B.P. | | Deposit date: | 2007-06-04 | | Release date: | 2007-12-11 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Crystal structure of the flavoprotein ArsH from Sinorhizobium meliloti
FEBS Lett., 581, 2007
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5Q0K
 | | Ligand binding to FARNESOID-X-RECEPTOR | | Descriptor: | Bile acid receptor, COACTIVATOR PEPTIDE SRC-1 HD3 | | Authors: | Rudolph, M.G, Benz, J, Burger, D, Thoma, R, Ruf, A, Joseph, C, Kuhn, B, Shao, C, Yang, H, Burley, S.K. | | Deposit date: | 2017-05-31 | | Release date: | 2017-07-05 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | D3R Grand Challenge 2: blind prediction of protein-ligand poses, affinity rankings, and relative binding free energies.
J. Comput. Aided Mol. Des., 32, 2018
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5Q0V
 | | Ligand binding to FARNESOID-X-RECEPTOR | | Descriptor: | (2S)-2-[2-(4-chlorophenyl)-5,6-difluoro-1H-benzimidazol-1-yl]-2-cyclohexyl-N-(2-fluorophenyl)acetamide, Bile acid receptor, COACTIVATOR PEPTIDE SRC-1 HD3 | | Authors: | Rudolph, M.G, Benz, J, Burger, D, Thoma, R, Ruf, A, Joseph, C, Kuhn, B, Shao, C, Yang, H, Burley, S.K. | | Deposit date: | 2017-05-31 | | Release date: | 2017-07-05 | | Last modified: | 2021-11-17 | | Method: | X-RAY DIFFRACTION (1.87 Å) | | Cite: | D3R Grand Challenge 2: blind prediction of protein-ligand poses, affinity rankings, and relative binding free energies.
J. Comput. Aided Mol. Des., 32, 2018
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5Q1A
 | | Ligand binding to FARNESOID-X-RECEPTOR | | Descriptor: | (2S)-2-cyclohexyl-2-[2-(2,4-dimethoxyphenyl)-1H-benzimidazol-1-yl]-N-(2,6-dimethylphenyl)acetamide, Bile acid receptor, COACTIVATOR PEPTIDE SRC-1 HD3 | | Authors: | Rudolph, M.G, Benz, J, Burger, D, Thoma, R, Ruf, A, Joseph, C, Kuhn, B, Shao, C, Yang, H, Burley, S.K. | | Deposit date: | 2017-05-31 | | Release date: | 2017-07-05 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | D3R Grand Challenge 2: blind prediction of protein-ligand poses, affinity rankings, and relative binding free energies.
J. Comput. Aided Mol. Des., 32, 2018
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5Q0P
 | | Ligand binding to FARNESOID-X-RECEPTOR | | Descriptor: | 4-{(2S)-2-[2-(4-chlorophenyl)-5,6-difluoro-1H-benzimidazol-1-yl]-2-cyclohexylethoxy}benzoic acid, Bile acid receptor, COACTIVATOR PEPTIDE SRC-1 HD3 | | Authors: | Rudolph, M.G, Benz, J, Burger, D, Thoma, R, Ruf, A, Joseph, C, Kuhn, B, Shao, C, Yang, H, Burley, S.K. | | Deposit date: | 2017-05-31 | | Release date: | 2017-07-05 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | D3R Grand Challenge 2: blind prediction of protein-ligand poses, affinity rankings, and relative binding free energies.
J. Comput. Aided Mol. Des., 32, 2018
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5Q16
 | | Ligand binding to FARNESOID-X-RECEPTOR | | Descriptor: | (2S)-2-{2-[(4-chloro-2-methylphenoxy)methyl]-6-fluoro-1H-benzimidazol-1-yl}-N,2-dicyclohexylacetamide, Bile acid receptor, COACTIVATOR PEPTIDE SRC-1 HD3 | | Authors: | Rudolph, M.G, Benz, J, Burger, D, Thoma, R, Ruf, A, Joseph, C, Kuhn, B, Shao, C, Yang, H, Burley, S.K. | | Deposit date: | 2017-05-31 | | Release date: | 2017-07-05 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | D3R Grand Challenge 2: blind prediction of protein-ligand poses, affinity rankings, and relative binding free energies.
J. Comput. Aided Mol. Des., 32, 2018
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5Q19
 | | Ligand binding to FARNESOID-X-RECEPTOR | | Descriptor: | (2S)-N,2-dicyclohexyl-2-[2-(2,4-dimethoxyphenyl)-1H-benzimidazol-1-yl]acetamide, Bile acid receptor, COACTIVATOR PEPTIDE SRC-1 HD3 | | Authors: | Rudolph, M.G, Benz, J, Burger, D, Thoma, R, Ruf, A, Joseph, C, Kuhn, B, Shao, C, Yang, H, Burley, S.K. | | Deposit date: | 2017-05-31 | | Release date: | 2017-07-05 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (1.98 Å) | | Cite: | D3R Grand Challenge 2: blind prediction of protein-ligand poses, affinity rankings, and relative binding free energies.
J. Comput. Aided Mol. Des., 32, 2018
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5Q0R
 | | Ligand binding to FARNESOID-X-RECEPTOR | | Descriptor: | Bile acid receptor, COACTIVATOR PEPTIDE SRC-1 HD3, N,1-dibenzyl-6-[(2-fluorophenyl)sulfonyl]-4,5,6,7-tetrahydro-1H-pyrrolo[2,3-c]pyridine-2-carboxamide | | Authors: | Rudolph, M.G, Benz, J, Burger, D, Thoma, R, Ruf, A, Joseph, C, Kuhn, B, Shao, C, Yang, H, Burley, S.K. | | Deposit date: | 2017-05-31 | | Release date: | 2017-07-05 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (1.91 Å) | | Cite: | D3R Grand Challenge 2: blind prediction of protein-ligand poses, affinity rankings, and relative binding free energies.
J. Comput. Aided Mol. Des., 32, 2018
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5Q0Z
 | | Ligand binding to FARNESOID-X-RECEPTOR | | Descriptor: | Bile acid receptor, COACTIVATOR PEPTIDE SRC-1 HD3, ethyl (5S)-3-(3,4-difluorobenzene-1-carbonyl)-1,1-dimethyl-1,2,3,4,5,6-hexahydroazepino[4,5-b]indole-5-carboxylate | | Authors: | Rudolph, M.G, Benz, J, Burger, D, Thoma, R, Ruf, A, Joseph, C, Kuhn, B, Shao, C, Yang, H, Burley, S.K. | | Deposit date: | 2017-05-31 | | Release date: | 2017-07-05 | | Last modified: | 2021-11-17 | | Method: | X-RAY DIFFRACTION (2.26 Å) | | Cite: | D3R Grand Challenge 2: blind prediction of protein-ligand poses, affinity rankings, and relative binding free energies.
J. Comput. Aided Mol. Des., 32, 2018
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5Q1I
 | | Ligand binding to FARNESOID-X-RECEPTOR | | Descriptor: | 3-(2-chlorophenyl)-N-[(1R)-1-(naphthalen-2-yl)ethyl]-5-(propan-2-yl)-1,2-oxazole-4-carboxamide, Bile acid receptor, COACTIVATOR PEPTIDE SRC-1 HD3 | | Authors: | Rudolph, M.G, Benz, J, Burger, D, Thoma, R, Ruf, A, Joseph, C, Kuhn, B, Shao, C, Yang, H, Burley, S.K. | | Deposit date: | 2017-05-31 | | Release date: | 2017-07-05 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | D3R Grand Challenge 2: blind prediction of protein-ligand poses, affinity rankings, and relative binding free energies.
J. Comput. Aided Mol. Des., 32, 2018
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5QC3
 | | Crystal structure of human Cathepsin-S with bound ligand | | Descriptor: | 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, 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 (1.998 Å) | | Cite: | Crystal structure of human Cathepsin-S with bound ligand
To be published
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5QCJ
 | | Crystal structure of human Cathepsin-S with bound ligand | | Descriptor: | 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, 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 Å) | | Cite: | Crystal structure of human Cathepsin-S with bound ligand
To be published
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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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5QBW
 | | Crystal structure of human Cathepsin-S with bound ligand | | Descriptor: | Cathepsin S, 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 | | 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 (3.01 Å) | | Cite: | Crystal structure of human Cathepsin-S with bound ligand
To be published
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5QCB
 | | Crystal structure of human Cathepsin-S with bound ligand | | Descriptor: | Cathepsin S, 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 | | 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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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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5QCC
 | | Crystal structure of human Cathepsin-S with bound ligand | | Descriptor: | Cathepsin S, 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 | | 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 (1.8 Å) | | Cite: | Crystal structure of human Cathepsin-S with bound ligand
To be published
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