4DSL
 
 | | Crystal structure of fragment DNA polymerase I from Bacillus stearothermophilus with duplex DNA and Calcium | | Descriptor: | DNA (5'-D(*G*GP*CP*TP*AP*CP*AP*GP*GP*AP*CP*TP*C)-3'), DNA (5'-D(*TP*CP*AP*CP*GP*AP*GP*TP*CP*CP*TP*GP*TP*AP*GP*CP*C)-3'), DNA polymerase, ... | | Authors: | Gan, J.H, Abdur, R, Liu, H.H, Sheng, J, Caton-Willians, J, Soares, A.S, Huang, Z. | | Deposit date: | 2012-02-19 | | Release date: | 2013-03-27 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.45 Å) | | Cite: | Biochemical and structural insights into the fidelity of bacillus stearothermophilus DNA polymerase
To be Published
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4DWI
 | | Crystal structure of fragment DNA polymerase I from Bacillus stearothermophilus with self complementary DNA, Se-dGTP and Calcium | | Descriptor: | 9-METHYLGUANINE, CALCIUM ION, DNA (5'-D(*AP*CP*TP*GP*GP*AP*TP*CP*CP*A)-3'), ... | | Authors: | Gan, J.H, Abdur, R, Liu, H.H, Sheng, J, Caton-Willians, J, Soares, A.S, Huang, Z. | | Deposit date: | 2012-02-24 | | Release date: | 2013-03-27 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Biochemical and structural insights into the fidelity of bacillus stearothermophilus DNA polymerase
To be Published
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2CKH
 | | SENP1-SUMO2 complex | | Descriptor: | SENTRIN-SPECIFIC PROTEASE 1, SMALL UBIQUITIN-RELATED MODIFIER 2 | | Authors: | Shen, L.N, Dong, C, Liu, H, Hay, R.T, Naismith, J.H. | | Deposit date: | 2006-04-18 | | Release date: | 2006-04-26 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (3.2 Å) | | Cite: | The Structure of Senp1-Sumo-2 Complex Suggests a Structural Basis for Discrimination between Sumo Paralogues During Processing.
Biochem.J., 397, 2006
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1MYQ
 | | An intramolecular quadruplex of (GGA)(4) triplet repeat DNA with a G:G:G:G tetrad and a G(:A):G(:A):G(:A):G heptad, and its dimeric interaction | | Descriptor: | 5'-D(*GP*GP*AP*GP*GP*AP*GP*GP*AP*GP*GP*A)-3' | | Authors: | Matsugami, A, Ouhashi, K, Kanagawa, M, Liu, H, Kanagawa, S, Uesugi, S, Katahira, M. | | Deposit date: | 2002-10-04 | | Release date: | 2002-10-23 | | Last modified: | 2022-02-23 | | Method: | SOLUTION NMR | | Cite: | An intramolecular quadruplex of (GGA)(4) triplet repeat DNA with a G:G:G:G tetrad and a G(:A):G(:A):G(:A):G heptad, and its dimeric interaction.
J.Mol.Biol., 313, 2001
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5XRA
 | | Crystal structure of the human CB1 in complex with agonist AM11542 | | Descriptor: | (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, (6aR,10aR)-3-(8-bromanyl-2-methyl-octan-2-yl)-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-ol, CHOLESTEROL, ... | | Authors: | Hua, T, Vemuri, K, Nikas, P.S, Laprairie, R.B, Wu, Y, Qu, L, Pu, M, Korde, A, Shan, J, Ho, J.H, Han, G.W, Ding, K, Li, X, Liu, H, Hanson, M.A, Zhao, S, Bohn, L.M, Makriyannis, A, Stevens, R.C, Liu, Z.J. | | Deposit date: | 2017-06-08 | | Release date: | 2017-07-12 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Crystal structures of agonist-bound human cannabinoid receptor CB1
Nature, 547, 2017
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1RQX
 | | Crystal structure of ACC Deaminase complexed with Inhibitor | | Descriptor: | 1-AMINOCYCLOPROPYLPHOSPHONATE, 1-aminocyclopropane-1-carboxylate deaminase, PYRIDOXAL-5'-PHOSPHATE | | Authors: | Karthikeyan, S, Zhao, Z, Kao, C.L, Zhou, Q, Tao, Z, Zhang, H, Liu, H.W. | | Deposit date: | 2003-12-07 | | Release date: | 2004-08-17 | | Last modified: | 2023-08-23 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Structural analysis of 1-aminocyclopropane-1-carboxylate deaminase: observation of an aminyl intermediate and identification of Tyr 294 as the active-site nucleophile.
Angew.Chem.Int.Ed.Engl., 43, 2004
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2W0M
 | | Crystal Structure of sso2452 from Sulfolobus solfataricus P2 | | Descriptor: | PYROPHOSPHATE 2-, SSO2452, ZINC ION | | Authors: | McRobbie, A, Carter, L, Johnson, K.A, Kerou, M, Liu, H, Mcmahon, S, Oke, M, Naismith, J.H, White, M.F. | | Deposit date: | 2008-08-19 | | Release date: | 2009-05-19 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Structural and Functional Characterisation of a Conserved Archaeal Rada Paralog with Antirecombinase Activity.
J.Mol.Biol., 389, 2009
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4PNE
 | | Crystal Structure of the [4+2]-Cyclase SpnF | | Descriptor: | MALONATE ION, Methyltransferase-like protein, S-ADENOSYL-L-HOMOCYSTEINE | | Authors: | Fage, C.D, Isiorho, E.A, Liu, Y.-N, Liu, H.-W, Keatinge-Clay, A.T. | | Deposit date: | 2014-05-23 | | Release date: | 2015-02-18 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | The structure of SpnF, a standalone enzyme that catalyzes [4 + 2] cycloaddition.
Nat.Chem.Biol., 11, 2015
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4O9R
 | | Human Smoothened Receptor structure in complex with cyclopamine | | Descriptor: | Cyclopamine, Smoothened homolog/Soluble cytochrome b562 chimeric protein | | Authors: | Wang, C, Weierstall, U, James, D, White, T.A, Wang, D, Liu, W, Spence, J.C.H, Doak, R.B, Nelson, G, Fromme, P, Fromme, R, Grotjohann, I, Kupitz, C, Zatsepin, N.A, Liu, H, Basu, S, Wacker, D, Han, G.W, Katritch, V, Boutet, S, Messerschmidt, M, Willams, G.J, Koglin, J.E, Seibert, M.M, Klinker, M, Gati, C, Shoeman, R.L, Barty, A, Chapman, H.N, Kirian, R.A, Beyerlein, K.R, Stevens, R.C, Li, D, Shah, S.T.A, Howe, N, Caffrey, M, Cherezov, V, GPCR Network (GPCR) | | Deposit date: | 2014-01-02 | | Release date: | 2014-03-05 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (3.204 Å) | | Cite: | Lipidic cubic phase injector facilitates membrane protein serial femtosecond crystallography.
Nat Commun, 5, 2014
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4AVF
 | | Crystal structure of Pseudomonas aeruginosa inosine 5'-monophosphate dehydrogenase | | Descriptor: | INOSINE-5'-MONOPHOSPHATE DEHYDROGENASE | | Authors: | McMahon, S.A, Moynie, L, Liu, H, Duthie, F, Naismith, J.H. | | Deposit date: | 2012-05-25 | | Release date: | 2013-01-09 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.23 Å) | | Cite: | The Aeropath Project Targeting Pseudomonas Aeruginosa: Crystallographic Studies for Assessment of Potential Targets in Early-Stage Drug Discovery
Acta Crystallogr.,Sect.F, 69, 2013
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6KY5
 | | Crystal structure of a hydrolase mutant | | Descriptor: | PET hydrolase, SULFATE ION | | Authors: | Cui, Y.L, Chen, Y.C, Liu, X.Y, Dong, S.J, Han, J, Xiang, H, Chen, Q, Liu, H.Y, Han, X, Liu, W.D, Tang, S.Y, Wu, B. | | Deposit date: | 2019-09-16 | | Release date: | 2020-09-23 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (1.631 Å) | | Cite: | Computational redesign of PETase for plasticbiodegradation by GRAPE strategy.
Biorxiv, 2020
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4AY9
 | | Structure of follicle-stimulating hormone in complex with the entire ectodomain of its receptor | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, FOLLICLE-STIMULATING HORMONE RECEPTOR, FOLLITROPIN SUBUNIT BETA, ... | | Authors: | Jiang, X, Liu, H, Chen, X, He, X. | | Deposit date: | 2012-06-19 | | Release date: | 2012-08-08 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Structure of Follicle-Stimulating Hormone in Complex with the Entire Ectodomain of its Receptor.
Proc.Natl.Acad.Sci.USA, 109, 2012
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5XR8
 | | Crystal structure of the human CB1 in complex with agonist AM841 | | Descriptor: | (6~{a}~{R},9~{R},10~{a}~{R})-9-(hydroxymethyl)-3-(8-isothiocyanato-2-methyl-octan-2-yl)-6,6-dimethyl-6~{a},7,8,9,10,10~{a}-hexahydrobenzo[c]chromen-1-ol, CHOLESTEROL, Cannabinoid receptor 1,Flavodoxin,Cannabinoid receptor 1, ... | | Authors: | Hua, T, Vemuri, K, Nikas, P.S, Laprairie, R.B, Wu, Y, Qu, L, Pu, M, Korde, A, Shan, J, Ho, J.H, Han, G.W, Ding, K, Li, X, Liu, H, Hanson, M.A, Zhao, S, Bohn, L.M, Makriyannis, A, Stevens, R.C, Liu, Z.J. | | Deposit date: | 2017-06-07 | | Release date: | 2017-07-12 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.95 Å) | | Cite: | Crystal structures of agonist-bound human cannabinoid receptor CB1.
Nature, 547, 2017
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6DDA
 | | Nurr1 Covalently Modified by a Dopamine Metabolite | | Descriptor: | 5-hydroxy-1,2-dihydro-6H-indol-6-one, BROMIDE ION, Nuclear receptor subfamily 4 group A member 2, ... | | Authors: | Bruning, J.M, Wang, Y, Otrabella, F, Boxue, T, Liu, H, Bhattacharya, P, Guo, S, Holton, J.M, Fletterick, R.J, Jacobson, M.P, England, P.M. | | Deposit date: | 2018-05-09 | | Release date: | 2019-03-20 | | Last modified: | 2019-11-06 | | Method: | X-RAY DIFFRACTION (3.2 Å) | | Cite: | Covalent Modification and Regulation of the Nuclear Receptor Nurr1 by a Dopamine Metabolite.
Cell Chem Biol, 26, 2019
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5ZZ8
 | | Structure of the Herpes simplex virus type 2 C-capsid with capsid-vertex-specific component | | Descriptor: | Major capsid protein, UL17, UL25, ... | | Authors: | Wang, J.L, Yuan, S, Zhu, D.J, Tang, H, Wang, N, Chen, W.Y, Gao, Q, Li, Y.H, Wang, J.Z, Liu, H.R, Zhang, X.Z, Rao, Z.H, Wang, X.X. | | Deposit date: | 2018-05-31 | | Release date: | 2018-10-10 | | Last modified: | 2019-11-06 | | Method: | ELECTRON MICROSCOPY (3.75 Å) | | Cite: | Structure of the herpes simplex virus type 2 C-capsid with capsid-vertex-specific component.
Nat Commun, 9, 2018
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5H0R
 | | RNA dependent RNA polymerase ,vp4,dsRNA | | Descriptor: | RNA (42-MER), RNA-dependent RNA polymerase, VP4 protein | | Authors: | Li, X, Zhou, N, Chen, W, Zhu, B, Wang, X, Xu, B, Wang, J, Liu, H, Cheng, L. | | Deposit date: | 2016-10-06 | | Release date: | 2017-01-25 | | Last modified: | 2024-03-27 | | Method: | ELECTRON MICROSCOPY (3.9 Å) | | Cite: | Near-Atomic Resolution Structure Determination of a Cypovirus Capsid and Polymerase Complex Using Cryo-EM at 200kV
J. Mol. Biol., 429, 2017
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7JW8
 | | Crystal structure of SARS-CoV-2 3CL protease in complex with compound 4 in space group P1 | | Descriptor: | 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 3C-like proteinase, ethyl (4R)-4-[[(2S)-4-methyl-2-[[(2S,3R)-3-[(2-methylpropan-2-yl)oxy]-2-(phenylmethoxycarbonylamino)butanoyl]amino]pentanoyl]amino]-5-[(3S)-2-oxidanylidenepyrrolidin-3-yl]pentanoate | | Authors: | Iketani, S, Forouhar, F, Liu, H, Hong, S.J, Lin, F.-Y, Nair, M.S, Zask, A, Xing, L, Stockwell, B.R, Chavez, A, Ho, D.D. | | Deposit date: | 2020-08-25 | | Release date: | 2021-03-10 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.84 Å) | | Cite: | Lead compounds for the development of SARS-CoV-2 3CL protease inhibitors.
Nat Commun, 12, 2021
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4AVY
 | | The AEROPATH project and Pseudomonas aeruginosa high-throughput crystallographic studies for assessment of potential targets in early stage drug discovery. | | Descriptor: | PROBABLE SHORT-CHAIN DEHYDROGENASE | | Authors: | Moynie, L, McMahon, S.A, Alphey, M.S, Liu, H, Duthie, F, Naismith, J.H. | | Deposit date: | 2012-05-30 | | Release date: | 2012-12-12 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | The Aeropath Project Targeting Pseudomonas Aeruginosa: Crystallographic Studies for Assessment of Potential Targets in Early-Stage Drug Discovery
Acta Crystallogr.,Sect.F, 69, 2013
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4B79
 | | THE AEROPATH PROJECT AND PSEUDOMONAS AERUGINOSA HIGH-THROUGHPUT CRYSTALLOGRAPHIC STUDIES FOR ASSESSMENT OF POTENTIAL TARGETS IN EARLY STAGE DRUG DISCOVERY. | | Descriptor: | NICOTINAMIDE-ADENINE-DINUCLEOTIDE, PROBABLE SHORT-CHAIN DEHYDROGENASE | | Authors: | Moynie, L, McMahon, S.A, Alphey, M.S, Liu, H, Duthie, F, Naismith, J.H. | | Deposit date: | 2012-08-16 | | Release date: | 2012-08-29 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.98 Å) | | Cite: | The Aeropath Project Targeting Pseudomonas Aeruginosa: Crystallographic Studies for Assessment of Potential Targets in Early-Stage Drug Discovery
Acta Crystallogr.,Sect.F, 69, 2013
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4AVR
 | | Crystal structure of the hypothetical protein Pa4485 from Pseudomonas aeruginosa | | Descriptor: | PA4485 | | Authors: | McMahon, S.A, Moynie, L, Liu, H, Duthie, F, Alphey, M.S, Naismith, J.H. | | Deposit date: | 2012-05-29 | | Release date: | 2013-01-09 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.08 Å) | | Cite: | The Aeropath Project Targeting Pseudomonas Aeruginosa: Crystallographic Studies for Assessment of Potential Targets in Early-Stage Drug Discovery.
Acta Crystallogr.,Sect.F, 69, 2013
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7TIV
 | | Crystal structure of SARS-CoV-2 3CL in complex with inhibitor EB48 | | Descriptor: | (1S,2S)-2-[(N-{[(3-chlorophenyl)methoxy]carbonyl}-3-cyclohexyl-L-alanyl)amino]-1-hydroxy-3-[(3R)-2-oxo-2,3-dihydro-1H-pyrrol-3-yl]propane-1-sulfonic acid, 3C-like proteinase nsp5, MAGNESIUM ION | | Authors: | Forouhar, F, Liu, H, Iketani, S, Zack, A, Khanizeman, N, Bednarova, E, Fowler, B, Hong, S.J, Mohri, H, Nair, M.S, Huang, Y, Tay, N.E.S, Lee, S, Karan, C, Resnick, S.J, Quinn, C, Li, W, Shion, H, Jurtschenko, C, Lauber, M.A, McDonald, T, Stokes, M.E, Hurst, B, Rovis, T, Chavez, A, Ho, D.D, Stockwell, B.R. | | Deposit date: | 2022-01-14 | | Release date: | 2022-05-04 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.08 Å) | | Cite: | Development of optimized drug-like small molecule inhibitors of the SARS-CoV-2 3CL protease for treatment of COVID-19.
Nat Commun, 13, 2022
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7TIY
 | | Crystal structure of SARS-CoV-2 3CL in complex with inhibitor NK01-48 | | Descriptor: | (1S,2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]-2-[(N-{[(2,4,5-trifluorophenyl)methoxy]carbonyl}-L-leucyl)amino]propane-1-sulfonic acid, 1,2-ETHANEDIOL, 3C-like proteinase nsp5, ... | | Authors: | Forouhar, F, Liu, H, Iketani, S, Zack, A, Khanizeman, N, Bednarova, E, Fowler, B, Hong, S.J, Mohri, H, Nair, M.S, Huang, Y, Tay, N.E.S, Lee, S, Karan, C, Resnick, S.J, Quinn, C, Li, W, Shion, H, Jurtschenko, C, Lauber, M.A, McDonald, T, Stokes, M.E, Hurst, B, Rovis, T, Chavez, A, Ho, D.D, Stockwell, B.R. | | Deposit date: | 2022-01-14 | | Release date: | 2022-05-04 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.79 Å) | | Cite: | Development of optimized drug-like small molecule inhibitors of the SARS-CoV-2 3CL protease for treatment of COVID-19.
Nat Commun, 13, 2022
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7TIW
 | | Crystal structure of SARS-CoV-2 3CL in complex with inhibitor EB54 | | Descriptor: | (1S,2S)-2-[(N-{[(2-chlorophenyl)methoxy]carbonyl}-L-leucyl)amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid, 3C-like proteinase nsp5, PHOSPHATE ION | | Authors: | Forouhar, F, Liu, H, Iketani, S, Zack, A, Khanizeman, N, Bednarova, E, Fowler, B, Hong, S.J, Mohri, H, Nair, M.S, Huang, Y, Tay, N.E.S, Lee, S, Karan, C, Resnick, S.J, Quinn, C, Li, W, Shion, H, Jurtschenko, C, Lauber, M.A, McDonald, T, Stokes, M.E, Hurst, B, Rovis, T, Chavez, A, Ho, D.D, Stockwell, B.R. | | Deposit date: | 2022-01-14 | | Release date: | 2022-05-04 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.68 Å) | | Cite: | Development of optimized drug-like small molecule inhibitors of the SARS-CoV-2 3CL protease for treatment of COVID-19.
Nat Commun, 13, 2022
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7TIU
 | | Crystal structure of SARS-CoV-2 3CL in complex with inhibitor EB46 | | Descriptor: | (1S,2S)-2-[(N-{[(3-chlorophenyl)methoxy]carbonyl}-L-leucyl)amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid, 3C-like proteinase nsp5, MAGNESIUM ION, ... | | Authors: | Forouhar, F, Liu, H, Iketani, S, Zack, A, Khanizeman, N, Bednarova, E, Fowler, B, Hong, S.J, Mohri, H, Nair, M.S, Huang, Y, Tay, N.E.S, Lee, S, Karan, C, Resnick, S.J, Quinn, C, Li, W, Shion, H, Jurtschenko, C, Lauber, M.A, McDonald, T, Stokes, M.E, Hurst, B, Rovis, T, Chavez, A, Ho, D.D, Stockwell, B.R. | | Deposit date: | 2022-01-14 | | Release date: | 2022-05-04 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | Development of optimized drug-like small molecule inhibitors of the SARS-CoV-2 3CL protease for treatment of COVID-19.
Nat Commun, 13, 2022
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7TIZ
 | | Crystal structure of SARS-CoV-2 3CL in complex with inhibitor NK01-63 | | Descriptor: | (1S,2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]-2-{[N-({[3-(trifluoromethyl)phenyl]methoxy}carbonyl)-L-leucyl]amino}propane-1-sulfonic acid, 1,2-ETHANEDIOL, 3C-like proteinase nsp5, ... | | Authors: | Forouhar, F, Liu, H, Iketani, S, Zack, A, Khanizeman, N, Bednarova, E, Fowler, B, Hong, S.J, Mohri, H, Nair, M.S, Huang, Y, Tay, N.E.S, Lee, S, Karan, C, Resnick, S.J, Quinn, C, Li, W, Shion, H, Jurtschenko, C, Lauber, M.A, McDonald, T, Stokes, M.E, Hurst, B, Rovis, T, Chavez, A, Ho, D.D, Stockwell, B.R. | | Deposit date: | 2022-01-14 | | Release date: | 2022-05-04 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | Development of optimized drug-like small molecule inhibitors of the SARS-CoV-2 3CL protease for treatment of COVID-19.
Nat Commun, 13, 2022
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