1KFL
 
 | | Crystal structure of phenylalanine-regulated 3-deoxy-D-arabino-heptulosonate-7-phosphate synthase (DAHP synthase) from E.coli complexed with Mn2+, PEP, and Phe | | Descriptor: | 3-deoxy-D-arabino-heptulosonate-7-phosphate synthase, MANGANESE (II) ION, PHENYLALANINE, ... | | Authors: | Shumilin, I.A, Zhao, C, Bauerle, R, Kretsinger, R.H. | | Deposit date: | 2001-11-21 | | Release date: | 2002-08-23 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Allosteric inhibition of 3-deoxy-D-arabino-heptulosonate-7-phosphate synthase alters the coordination of both substrates.
J.Mol.Biol., 320, 2002
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5YKJ
 | | Structural basis of the thiol resolving mechanism in yeast mitochondrial 1-Cys peroxiredoxin via glutathione/thioredoxin systems | | Descriptor: | GLYCEROL, Peroxiredoxin PRX1, mitochondrial, ... | | Authors: | Li, C.C, Yang, J, Yang, M.J, Liu, L, Peng, C.T, Li, T, He, L.H, Song, Y.J, Zhu, Y.B, Zhao, N.L, Zhao, C, Bao, R. | | Deposit date: | 2017-10-14 | | Release date: | 2018-10-24 | | Last modified: | 2019-11-06 | | Method: | X-RAY DIFFRACTION (1.53 Å) | | Cite: | Structural basis of the thiol resolving mechanism in yeast mitochondrial 1-Cys peroxiredoxin via glutathione/thioredoxin systems
To be published
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5ZMR
 | | Solution Structure of the N-terminal Domain of the Yeast Rpn5 | | Descriptor: | 26S proteasome regulatory subunit RPN5 | | Authors: | Zhang, W, Zhao, C, Li, H, Hu, Y, Jin, C. | | Deposit date: | 2018-04-05 | | Release date: | 2018-09-26 | | Last modified: | 2024-05-15 | | Method: | SOLUTION NMR | | Cite: | Solution structure of the N-terminal domain of proteasome lid subunit Rpn5
Biochem. Biophys. Res. Commun., 504, 2018
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6BNH
 | | Solution NMR structures of BRD4 ET domain with JMJD6 peptide | | Descriptor: | Bifunctional arginine demethylase and lysyl-hydroxylase JMJD6, Bromodomain-containing protein 4 | | Authors: | Konuma, T, Yu, D, Zhao, C, Ju, Y, Sharma, R, Ren, C, Zhang, Q, Zhou, M.-M, Zeng, L. | | Deposit date: | 2017-11-16 | | Release date: | 2017-12-20 | | Last modified: | 2024-05-15 | | Method: | SOLUTION NMR | | Cite: | Structural Mechanism of the Oxygenase JMJD6 Recognition by the Extraterminal (ET) Domain of BRD4.
Sci Rep, 7, 2017
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5QDB
 | | Crystal structure of BACE complex with BMC002 | | Descriptor: | (3S,14R,16S)-16-[(1R)-1-hydroxy-2-{[3-(1-methylethyl)benzyl]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 (2.1 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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1YT9
 | | HIV Protease with oximinoarylsulfonamide bound | | Descriptor: | (S)-N-((2S,3R)-3-HYDROXY-4-(4-((E)-(HYDROXYIMINO)METHYL)-N-ISOBUTYLPHENYLSULFONAMIDO)-1-PHENYLBUTAN-2-YL)-3-METHYL-2-(3 -((2-METHYLTHIAZOL-4-YL)METHYL)-2-OXOIMIDAZOLIDIN-1-YL)BUTANAMIDE, Pol polyprotein | | Authors: | Yeung, C.M, Klein, L.L, Flentge, C.A, Randolph, J.T, Zhao, C, Sun, M, Dekhtyar, T, Stoll, V.S, Kempf, D.J. | | Deposit date: | 2005-02-10 | | Release date: | 2005-04-12 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | Oximinoarylsulfonamides as potent HIV protease inhibitors.
Bioorg.Med.Chem.Lett., 15, 2005
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3EA3
 | | Crystal Structure of the Y246S/Y247S/Y248S/Y251S Mutant of Phosphatidylinositol-Specific Phospholipase C from Bacillus Thuringiensis | | Descriptor: | 1-phosphatidylinositol phosphodiesterase, MANGANESE (II) ION | | Authors: | Shi, X, Shao, C, Zhang, X, Zambonelli, C, Redfied, A.G, Head, J.F, Seaton, B.A, Roberts, M.F. | | Deposit date: | 2008-08-24 | | Release date: | 2009-04-14 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (1.78 Å) | | Cite: | Modulation of Bacillus thuringiensis Phosphatidylinositol-specific Phospholipase C Activity by Mutations in the Putative Dimerization Interface.
J.Biol.Chem., 284, 2009
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3EA2
 | | Crystal Structure of the Myo-inositol bound Y247S/Y251S Mutant of Phosphatidylinositol-Specific Phospholipase C from Bacillus Thuringiensis | | Descriptor: | 1,2,3,4,5,6-HEXAHYDROXY-CYCLOHEXANE, 1-phosphatidylinositol phosphodiesterase, ZINC ION | | Authors: | Shi, X, Shao, C, Zhang, X, Zambonelli, C, Redfied, A.G, Head, J.F, Seaton, B.A, Roberts, M.F. | | Deposit date: | 2008-08-24 | | Release date: | 2009-04-14 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Modulation of bacillus thuringiensis phosphatidylinositol-specific phospholipase C activity by mutations in the putative dimerization interface.
J.Biol.Chem., 284, 2009
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5YKW
 | | Structural basis of the thiol resolving mechanism in yeast mitochondrial 1-Cys peroxiredoxin via glutathione/thioredoxin systems | | Descriptor: | Thioredoxin-3, mitochondrial, peptide THR-PRO-VAL-CYS-THR-THR-GLU-VAL | | Authors: | Li, C.C, Yang, J, Yang, M.J, Liu, L, Peng, C.T, Li, T, He, L.H, Song, Y.J, Zhu, Y.B, Zhao, N.L, Zhao, C, Bao, R. | | Deposit date: | 2017-10-16 | | Release date: | 2018-10-24 | | Last modified: | 2019-11-06 | | Method: | X-RAY DIFFRACTION (2.08 Å) | | Cite: | Structural basis of the thiol resolving mechanism in yeast mitochondrial 1-Cys peroxiredoxin via glutathione/thioredoxin systems
to be published
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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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5QCZ
 | | Crystal structure of BACE complex with BMC015 | | Descriptor: | (4S)-4-{(S)-hydroxy[(3R,6R)-6-(methoxymethyl)morpholin-3-yl]methyl}-19-(methoxymethyl)-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 (2.3 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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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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5QD0
 | | Crystal structure of BACE complex withBMC006 | | Descriptor: | (5S,8S,10R)-8-[(1R)-1-hydroxy-2-{[(5-propyl-1H-pyrazol-3-yl)methyl]amino}ethyl]-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 (2.6 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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5QCV
 | | Crystal structure of BACE complex with BMC023 | | Descriptor: | (10S,13S)-13-[(1R)-1-hydroxy-2-({[3-(propan-2-yl)phenyl]methyl}amino)ethyl]-9,10-dimethyl-2-oxa-9,12-diazabicyclo[13.3.1]nonadeca-1(19),15,17-triene-8,11-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 (2.25 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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5T1A
 | | Structure of CC Chemokine Receptor 2 with Orthosteric and Allosteric Antagonists | | Descriptor: | (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, (2~{R})-1-(4-chloranyl-2-fluoranyl-phenyl)-2-cyclohexyl-3-ethanoyl-4-oxidanyl-2~{H}-pyrrol-5-one, (3S)-1-{(1S,2R,4R)-4-[methyl(propan-2-yl)amino]-2-propylcyclohexyl}-3-{[6-(trifluoromethyl)quinazolin-4-yl]amino}pyrrolidin-2-one, ... | | Authors: | Zheng, Y, Qin, L, Ortiz Zacarias, N.V, de Vries, H, Han, G.W, Gustavsson, M, Dabros, M, Zhao, C, Cherney, R.J, Carter, P, Stamos, D, Abagyan, R, Cherezov, V, Stevens, R.C, IJzerman, A.P, Heitman, L.H, Tebben, A, Kufareva, I, Handel, T.M. | | Deposit date: | 2016-08-18 | | Release date: | 2016-12-14 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.806 Å) | | Cite: | Structure of CC chemokine receptor 2 with orthosteric and allosteric antagonists.
Nature, 540, 2016
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5CB5
 | | Structural Insights into the Mechanism of Escherichia coli Ymdb | | Descriptor: | ACETATE ION, ADENOSINE-5-DIPHOSPHORIBOSE, O-acetyl-ADP-ribose deacetylase, ... | | Authors: | Zhang, W, Wang, C, Song, Y, Shao, C, Zhang, X, Zang, J. | | Deposit date: | 2015-06-30 | | Release date: | 2015-11-04 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Structural insights into the mechanism of Escherichia coli YmdB: A 2'-O-acetyl-ADP-ribose deacetylase
J.Struct.Biol., 192, 2015
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3MTV
 | | The Crystal Structure of the PRRSV Nonstructural Protein Nsp1 | | Descriptor: | Papain-like cysteine protease | | Authors: | Xue, F, Sun, Y.N, Yan, L.M, Zhao, C, Lou, Z.Y, Rao, Z.H. | | Deposit date: | 2010-04-30 | | Release date: | 2010-05-19 | | Last modified: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | The crystal structure of porcine reproductive and respiratory syndrome virus nonstructural protein Nsp1beta reveals a novel metal-dependent nuclease
J.Virol., 84, 2010
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5CB3
 | | Structural Insights into the Mechanism of Escherichia coli Ymdb | | Descriptor: | ADENOSINE-5-DIPHOSPHORIBOSE, O-acetyl-ADP-ribose deacetylase | | Authors: | Zhang, W, Wang, C, Song, Y, Shao, C, Zhang, X, Zang, J. | | Deposit date: | 2015-06-30 | | Release date: | 2015-11-04 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Structural insights into the mechanism of Escherichia coli YmdB: A 2'-O-acetyl-ADP-ribose deacetylase
J.Struct.Biol., 192, 2015
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5CMS
 | | Structural Insights into the Mechanism of Escherichia coli Ymdb | | Descriptor: | ADENOSINE-5-DIPHOSPHORIBOSE, O-acetyl-ADP-ribose deacetylase, SULFATE ION | | Authors: | Zhang, W, Wang, C, Song, Y, Shao, C, Zhang, X, Zang, J. | | Deposit date: | 2015-07-17 | | Release date: | 2015-11-04 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (2.98 Å) | | Cite: | Structural insights into the mechanism of Escherichia coli YmdB: A 2'-O-acetyl-ADP-ribose deacetylase
J.Struct.Biol., 192, 2015
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8GHF
 | | cryo-EM structure of hSlo1 in plasma membrane vesicles | | Descriptor: | (2S)-3-(hexadecanoyloxy)-2-[(9Z)-octadec-9-enoyloxy]propyl 2-(trimethylammonio)ethyl phosphate, CALCIUM ION, CHOLESTEROL, ... | | Authors: | Tao, X, Zhao, C, MacKinnon, R. | | Deposit date: | 2023-03-10 | | Release date: | 2023-05-10 | | Last modified: | 2024-06-19 | | Method: | ELECTRON MICROSCOPY (2.7 Å) | | Cite: | Membrane protein isolation and structure determination in cell-derived membrane vesicles.
Proc.Natl.Acad.Sci.USA, 120, 2023
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8GHG
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8GH9
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5C1U
 | | Crystal structure of EV71 3C Proteinase in complex with Compound Xb | | Descriptor: | (2S)-2-[[(E)-3-[4-(dimethylamino)phenyl]prop-2-enoyl]amino]-N-[(2S)-1-oxidanyl-3-[(3S)-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]-3-phenyl-propanamide, 3C proteinase | | Authors: | Zhang, L, Huang, G, Cai, Q, Zhao, C, Ren, H, Li, P, Li, N, Chen, S, Li, J, Lin, T. | | Deposit date: | 2015-06-15 | | Release date: | 2016-06-01 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (1.49 Å) | | Cite: | Optimize the interactions at S4 with efficient inhibitors targeting 3C proteinase from enterovirus 71
J.Mol.Recognit., 29, 2016
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5C1X
 | | Crystal structure of EV71 3C Proteinase in complex with Compound VIII | | Descriptor: | (phenylmethyl) N-[(2S)-1-oxidanylidene-1-[[(2S)-1-oxidanyl-3-[(3S)-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]amino]-3-phenyl-propan-2-yl]carbamate, 3C proteinase | | Authors: | Zhang, L, Huang, G, Cai, Q, Zhao, C, Ren, H, Li, P, Li, N, Chen, S, Li, J, Lin, T. | | Deposit date: | 2015-06-15 | | Release date: | 2016-06-01 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (1.86 Å) | | Cite: | Optimize the interactions at S4 with efficient inhibitors targeting 3C proteinase from enterovirus 71
J.Mol.Recognit., 29, 2016
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