2OC0
 
 | | Structure of NS3 complexed with a ketoamide inhibitor SCh491762 | | Descriptor: | BETA-MERCAPTOETHANOL, Hepatitis C Virus, Hepatitis C virus, ... | | Authors: | Prongay, A.J, Guo, Z, Yao, N, Fischmann, T, Strickland, C, Myers Jr, J, Weber, P.C, Malcolm, B, Beyer, B.M, Ingram, R, Pichardo, J, Hong, Z, Prosise, W.W, Ramanathan, L, Taremi, S.S, Yarosh-Tomaine, T, Zhang, R, Senior, M, Yang, R, Arasappan, A, Bennett, F, Bogen, S.F, Chen, K, Jao, E, Liu, Y, Love, R.G, Saksena, A.K, Venkatraman, S, Girijavallabhan, V, Njoroge, F.G, Madison, V. | | Deposit date: | 2006-12-20 | | Release date: | 2007-07-31 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Discovery of the HCV NS3/4A protease inhibitor (1R,5S)-N-[3-amino-1-(cyclobutylmethyl)-2,3-dioxopropyl]-3- [2(S)-[[[(1,1-dimethylethyl)amino]carbonyl]amino]-3,3-dimethyl-1-oxobutyl]- 6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2(S)-carboxamide (Sch 503034) II. Key steps in structure-based optimization.
J.Med.Chem., 50, 2007
|
|
2OC8
 | | Structure of Hepatitis C Viral NS3 protease domain complexed with NS4A peptide and ketoamide SCH503034 | | Descriptor: | BETA-MERCAPTOETHANOL, Hepatitis C virus, ZINC ION, ... | | Authors: | Prongay, A.J, Guo, Z, Yao, N, Fischmann, T, Strickland, C, Myers, J, Weber, P.C, Malcolm, B, Beyer, B.M, Ingram, R, Pichardo, J, Hong, Z, Prosise, W.W, Ramanathan, L, Taremi, S.S, Yarosh-Tomaine, T, Zhang, R, Senior, M, Yang, R.S, Arasappan, A, Bennett, F, Bogen, S.L, Chen, K, Jao, E, Liu, Y.T, Lovey, R.G, Saksena, A.K, Venkatraman, S, Girijavallabhan, V, Njoroge, F.G, Madison, V. | | Deposit date: | 2006-12-20 | | Release date: | 2007-07-31 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (2.66 Å) | | Cite: | Discovery of the HCV NS3/4A protease inhibitor (1R,5S)-N-[3-amino-1-(cyclobutylmethyl)-2,3-dioxopropyl]-3- [2(S)-[[[(1,1-dimethylethyl)amino]carbonyl]amino]-3,3-dimethyl-1-oxobutyl]- 6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2(S)-carboxamide (Sch 503034) II. Key steps in structure-based optimization.
J.Med.Chem., 50, 2007
|
|
2OBO
 | | Structure of HEPATITIS C VIRAL NS3 protease domain complexed with NS4A peptide and ketoamide SCH476776 | | Descriptor: | BETA-MERCAPTOETHANOL, HCV NS3 protease, HCV NS4A peptide, ... | | Authors: | Prongay, A.J, Guo, Z, Yao, N, Fischmann, T, Strickland, C, Myers Jr, J, Weber, P.C, Malcolm, B, Beyer, B.M, Ingram, R, Pichardo, J, Hong, Z, Prosise, W.W, Ramanathan, L, Taremi, S.S, Yarosh-Tomaine, T, Zhang, R, Senior, M, Yang, R, Arasappan, A, Bennett, F, Bogen, S.F, Chen, K, Jao, E, Liu, Y, Love, R.G, Saksena, A.K, Venkatraman, S, Girijavallabhan, V, Njoroge, F.G, Madison, V. | | Deposit date: | 2006-12-19 | | Release date: | 2007-07-31 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Discovery of the HCV NS3/4A protease inhibitor (1R,5S)-N-[3-amino-1-(cyclobutylmethyl)-2,3-dioxopropyl]-3- [2(S)-[[[(1,1-dimethylethyl)amino]carbonyl]amino]-3,3-dimethyl-1-oxobutyl]- 6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2(S)-carboxamide (Sch 503034) II. Key steps in structure-based optimization.
J.Med.Chem., 50, 2007
|
|
3U82
 | | Binding of herpes simplex virus glycoprotein D to nectin-1 exploits host cell adhesion | | Descriptor: | Envelope glycoprotein D, Poliovirus receptor-related protein 1 | | Authors: | Zhang, N, Yan, J, Lu, G, Guo, Z, Fan, Z, Wang, J, Shi, Y, Qi, J, Gao, G.F. | | Deposit date: | 2011-10-15 | | Release date: | 2012-03-21 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (3.164 Å) | | Cite: | Binding of herpes simplex virus glycoprotein D to nectin-1 exploits host cell adhesion.
Nat Commun, 2, 2011
|
|
3EDZ
 | | Crystal structure of catalytic domain of TACE with hydroxamate inhibitor | | Descriptor: | ADAM 17, CITRIC ACID, N-{(2R)-2-[2-(hydroxyamino)-2-oxoethyl]-4-methylpentanoyl}-3-methyl-L-valyl-N-(2-aminoethyl)-L-alaninamide, ... | | Authors: | Mazzola, R.D, Zhu, Z, Sinning, L, McKittrick, B, Lavey, B, Spitler, J, Kozlowski, J, Neng-Yang, S, Zhou, G, Guo, Z, Orth, P, Madison, V, Sun, J, Lundell, D, Niu, X. | | Deposit date: | 2008-09-03 | | Release date: | 2008-09-23 | | Last modified: | 2021-10-20 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Discovery of novel hydroxamates as highly potent tumor necrosis factor-alpha converting enzyme inhibitors. Part II: optimization of the S3' pocket.
Bioorg.Med.Chem.Lett., 18, 2008
|
|
3U83
 | | Crystal structure of nectin-1 | | Descriptor: | 1-(2-METHOXY-ETHOXY)-2-{2-[2-(2-METHOXY-ETHOXY]-ETHOXY}-ETHANE, Poliovirus receptor-related protein 1 | | Authors: | Zhang, N, Yan, J, Lu, G, Guo, Z, Fan, Z, Wang, J, Shi, Y, Qi, J, Gao, G.F. | | Deposit date: | 2011-10-15 | | Release date: | 2012-03-21 | | Last modified: | 2024-10-09 | | Method: | X-RAY DIFFRACTION (2.499 Å) | | Cite: | Binding of herpes simplex virus glycoprotein D to nectin-1 exploits host cell adhesion.
Nat Commun, 2, 2011
|
|
6X5P
 | | Discovery of Hydroxy Pyrimidine Factor IXa Inhibitors | | Descriptor: | 3-chloro-4-{[5-hydroxy-6-(4-methylphenyl)pyrimidin-4-yl]amino}benzene-1-carboximidamide, CITRIC ACID, Coagulation factor IX, ... | | Authors: | Jayne, C.L, Andreani, T, Chan, T, Chelliah, M.V, Clasby, M.C, Dwyer, M, Eagen, K.A, Fried, S, Greenlee, W.J, Guo, Z, Hawes, B, Hruza, A, Ingram, R, Keertikar, K.M, Neelamkavil, S, Reichert, P, Xia, Y, Chackalamannil, S. | | Deposit date: | 2020-05-26 | | Release date: | 2020-06-24 | | Method: | X-RAY DIFFRACTION (1.997 Å) | | Cite: | Discovery of hydroxy pyrimidine Factor IXa inhibitors.
Bioorg.Med.Chem.Lett., 30, 2020
|
|
6X5J
 | | Discovery of Hydroxy Pyrimidine Factor IXa Inhibitors | | Descriptor: | 2-(4-HYDROXY-5-PHENYL-1H-PYRAZOL-3-YL)-1H-BENZOIMIDAZOLE-5-CARBOXAMIDINE, CITRIC ACID, Coagulation factor IX, ... | | Authors: | Jayne, C.L, Andreani, T, Chan, T, Chelliah, M.V, Clasby, M.C, Dwyer, M, Eagen, K.A, Fried, S, Greenlee, W.J, Guo, Z, Hawes, B, Hruza, A, Ingram, R, Keertikar, K.M, Neelamkavil, S, Reichert, P, Xia, Y, Chackalamannil, S. | | Deposit date: | 2020-05-26 | | Release date: | 2020-06-24 | | Method: | X-RAY DIFFRACTION (2.513 Å) | | Cite: | Discovery of hydroxy pyrimidine Factor IXa inhibitors.
Bioorg.Med.Chem.Lett., 30, 2020
|
|
6X5L
 | | Discovery of Hydroxy Pyrimidine Factor IXa Inhibitors | | Descriptor: | 4-{[5-hydroxy-6-(4-methylphenyl)pyrimidin-4-yl]amino}benzene-1-carboximidamide, CITRIC ACID, Coagulation factor IX, ... | | Authors: | Jayne, C.L, Andreani, T, Chan, T, Chelliah, M.V, Clasby, M.C, Dwyer, M, Eagen, K.A, Fried, S, Greenlee, W.J, Guo, Z, Hawes, B, Hruza, A, Ingram, R, Keertikar, K.M, Neelamkavil, S, Reichert, P, Xia, Y, Chackalamannil, S. | | Deposit date: | 2020-05-26 | | Release date: | 2020-06-24 | | Method: | X-RAY DIFFRACTION (2.246 Å) | | Cite: | Discovery of hydroxy pyrimidine Factor IXa inhibitors.
Bioorg.Med.Chem.Lett., 30, 2020
|
|
5BUQ
 | | Unliganded Form of O-succinylbenzoate Coenzyme A Synthetase (MenE) from Bacillus Subtilis, Solved at 1.98 Angstroms | | Descriptor: | 2-succinylbenzoate--CoA ligase, ACETATE ION, CALCIUM ION | | Authors: | Chen, Y, Sun, Y, Song, H, Guo, Z. | | Deposit date: | 2015-06-04 | | Release date: | 2015-08-26 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (1.98 Å) | | Cite: | Structural Basis for the ATP-dependent Configuration of Adenylation Active Site in Bacillus subtilis o-Succinylbenzoyl-CoA Synthetase
J.Biol.Chem., 290, 2015
|
|
5BUR
 | | O-succinylbenzoate Coenzyme A Synthetase (MenE) from Bacillus Subtilis, in Complex with ATP and Magnesium Ion | | Descriptor: | 1,2-ETHANEDIOL, 2-succinylbenzoate--CoA ligase, ADENOSINE-5'-TRIPHOSPHATE, ... | | Authors: | Chen, Y, Sun, Y, Song, H, Guo, Z. | | Deposit date: | 2015-06-04 | | Release date: | 2015-08-26 | | Last modified: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (2.82 Å) | | Cite: | Structural Basis for the ATP-dependent Configuration of Adenylation Active Site in Bacillus subtilis o-Succinylbenzoyl-CoA Synthetase
J.Biol.Chem., 290, 2015
|
|
5BUS
 | | O-succinylbenzoate Coenzyme A Synthetase (MenE) from Bacillus Subtilis, in complex with AMP | | Descriptor: | 2-succinylbenzoate--CoA ligase, ADENOSINE MONOPHOSPHATE, CHLORIDE ION | | Authors: | Chen, Y, Sun, Y, Song, H, Guo, Z. | | Deposit date: | 2015-06-04 | | Release date: | 2015-08-26 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (2.603 Å) | | Cite: | Structural Basis for the ATP-dependent Configuration of Adenylation Active Site in Bacillus subtilis o-Succinylbenzoyl-CoA Synthetase
J.Biol.Chem., 290, 2015
|
|
4O8C
 | | Structure of the H170Y mutant of thermostable p-nitrophenylphosphatase from Bacillus Stearothermophilus | | Descriptor: | MAGNESIUM ION, SULFATE ION, Thermostable NPPase | | Authors: | Shen, T, Guo, Z, Wang, F, Gong, W, Ji, C. | | Deposit date: | 2013-12-27 | | Release date: | 2014-06-18 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Structure of a His170Tyr mutant of thermostable pNPPase from Geobacillus stearothermophilus.
Acta Crystallogr.,Sect.F, 70, 2014
|
|
5GTD
 | |
5VKQ
 | | Structure of a mechanotransduction ion channel Drosophila NOMPC in nanodisc | | Descriptor: | 1,2-DIACYL-SN-GLYCERO-3-PHOSHOCHOLINE, No mechanoreceptor potential C isoform L | | Authors: | Jin, P, Bulkley, D, Guo, Y, Zhang, W, Guo, Z, Huynh, W, Wu, S, Meltzer, S, Chen, T, Jan, L.Y, Jan, Y.-N, Cheng, Y. | | Deposit date: | 2017-04-22 | | Release date: | 2017-06-28 | | Last modified: | 2024-03-13 | | Method: | ELECTRON MICROSCOPY (3.55 Å) | | Cite: | Electron cryo-microscopy structure of the mechanotransduction channel NOMPC.
Nature, 547, 2017
|
|
8XYS
 | | De novo designed protein GPX4-1 | | Descriptor: | De novo designed GPX4-1 | | Authors: | Liu, J.L, Guo, Z, Lai, L.H. | | Deposit date: | 2024-01-20 | | Release date: | 2024-10-02 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | All-Atom Protein Sequence Design Based on Geometric Deep Learning.
Angew.Chem.Int.Ed.Engl., 2024
|
|
8XYT
 | | De novo designed protein GPX4-4 | | Descriptor: | De novo designed GPX4-4 | | Authors: | Liu, J.L, Guo, Z, Lai, L.H. | | Deposit date: | 2024-01-20 | | Release date: | 2024-10-02 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | All-Atom Protein Sequence Design Based on Geometric Deep Learning.
Angew.Chem.Int.Ed.Engl., 2024
|
|
8XYR
 | | De novo designed protein GPX4-2 | | Descriptor: | De novo designed GPX4-2 | | Authors: | Liu, L.J, Guo, Z, Lai, L.H. | | Deposit date: | 2024-01-20 | | Release date: | 2024-10-02 | | Method: | X-RAY DIFFRACTION (1.87 Å) | | Cite: | All-Atom Protein Sequence Design Based on Geometric Deep Learning.
Angew.Chem.Int.Ed.Engl., 2024
|
|
8XYV
 | | De novo designed protein 0705-5 | | Descriptor: | De novo designed protein 0705-5 | | Authors: | Liu, J.L, Guo, Z, Lai, L.H. | | Deposit date: | 2024-01-20 | | Release date: | 2024-10-02 | | Method: | X-RAY DIFFRACTION (1.81 Å) | | Cite: | All-Atom Protein Sequence Design Based on Geometric Deep Learning.
Angew.Chem.Int.Ed.Engl., 2024
|
|
8XYW
 | | De novo designed protein Trx-3 | | Descriptor: | De novo designed Trx-3 | | Authors: | Liu, J.L, Guo, Z, Lai, L.H. | | Deposit date: | 2024-01-20 | | Release date: | 2024-10-02 | | Method: | X-RAY DIFFRACTION (1.41 Å) | | Cite: | All-Atom Protein Sequence Design Based on Geometric Deep Learning.
Angew.Chem.Int.Ed.Engl., 2024
|
|
4MC5
 | | Crystal structure of a subtype H18 hemagglutinin homologue from A/flat-faced bat/Peru/033/2010 (H18N11) | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Hemagglutinin, ... | | Authors: | Yang, H, Carney, P.J, Chang, J.C, Guo, Z, Stevens, J. | | Deposit date: | 2013-08-21 | | Release date: | 2013-10-23 | | Last modified: | 2020-07-29 | | Method: | X-RAY DIFFRACTION (2.238 Å) | | Cite: | New world bats harbor diverse influenza a viruses.
Plos Pathog., 9, 2013
|
|
4MC7
 | | Crystal structure of a subtype N11 neuraminidase-like protein of A/flat-faced bat/Peru/033/2010 (H18N11) | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, CALCIUM ION, NEURAMINIDASE | | Authors: | Yang, H, Carney, P.J, Chang, J.C, Guo, Z, Stevens, J. | | Deposit date: | 2013-08-21 | | Release date: | 2013-10-23 | | Last modified: | 2020-07-29 | | Method: | X-RAY DIFFRACTION (2.99 Å) | | Cite: | New world bats harbor diverse influenza a viruses.
Plos Pathog., 9, 2013
|
|
4MYS
 | | 1.4 Angstrom Crystal Structure of 2-succinyl-6-hydroxy-2,4-cyclohexadiene-1-carboxylate synthase with SHCHC and Pyruvate | | Descriptor: | 2-(3-CARBOXYPROPIONYL)-6-HYDROXY-CYCLOHEXA-2,4-DIENE CARBOXYLIC ACID, 2-succinyl-6-hydroxy-2,4-cyclohexadiene-1-carboxylate synthase, GLYCEROL, ... | | Authors: | Sun, Y, Yin, S, Feng, Y, Li, J, Zhou, J, Liu, C, Zhu, G, Guo, Z. | | Deposit date: | 2013-09-28 | | Release date: | 2014-04-23 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (1.423 Å) | | Cite: | Molecular basis of the general base catalysis of an alpha / beta-hydrolase catalytic triad.
J.Biol.Chem., 289, 2014
|
|
4LXV
 | | Crystal Structure of the Hemagglutinin from a H1N1pdm A/WASHINGTON/5/2011 virus | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Hemagglutinin | | Authors: | Yang, H, Chang, J.C, Guo, Z, Carney, P.J, Shore, D.A, Donis, R.O, Cox, N.J, Villanueva, J.M, Klimov, A.I, Stevens, J. | | Deposit date: | 2013-07-30 | | Release date: | 2014-02-26 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | Structural Stability of Influenza A(H1N1)pdm09 Virus Hemagglutinins.
J.Virol., 88, 2014
|
|
4MXD
 | | 1.45 angstronm crystal structure of E.coli 2-succinyl-6-hydroxy-2,4-cyclohexadiene-1-carboxylate synthase (MenH) | | Descriptor: | 2-succinyl-6-hydroxy-2,4-cyclohexadiene-1-carboxylate synthase, DI(HYDROXYETHYL)ETHER, GLYCEROL, ... | | Authors: | Sun, Y, Yin, S, Feng, Y, Li, J, Zhou, J, Liu, C, Zhu, G, Guo, Z. | | Deposit date: | 2013-09-26 | | Release date: | 2014-04-23 | | Last modified: | 2024-10-09 | | Method: | X-RAY DIFFRACTION (1.45 Å) | | Cite: | Molecular basis of the general base catalysis of an alpha / beta-hydrolase catalytic triad.
J.Biol.Chem., 289, 2014
|
|
