5X4R
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![BU of 5x4r by Molmil](/molmil-images/mine/5x4r) | Structure of the N-terminal domain (NTD) of MERS-CoV spike protein | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, S protein | Authors: | Yuan, Y, Zhang, Y, Qi, J, Shi, Y, Gao, G.F. | Deposit date: | 2017-02-14 | Release date: | 2017-05-03 | Last modified: | 2020-07-29 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Cryo-EM structures of MERS-CoV and SARS-CoV spike glycoproteins reveal the dynamic receptor binding domains Nat Commun, 8, 2017
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8K5P
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5X5B
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![BU of 5x5b by Molmil](/molmil-images/mine/5x5b) | Prefusion structure of SARS-CoV spike glycoprotein, conformation 2 | Descriptor: | Spike glycoprotein | Authors: | Yuan, Y, Cao, D, Zhang, Y, Ma, J, Qi, J, Wang, Q, Lu, G, Wu, Y, Yan, J, Shi, Y, Zhang, X, Gao, G.F. | Deposit date: | 2017-02-15 | Release date: | 2017-05-03 | Last modified: | 2017-05-24 | Method: | ELECTRON MICROSCOPY (3.7 Å) | Cite: | Cryo-EM structures of MERS-CoV and SARS-CoV spike glycoproteins reveal the dynamic receptor binding domains Nat Commun, 8, 2017
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8K14
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![BU of 8k14 by Molmil](/molmil-images/mine/8k14) | X-ray crystal structure of 18a in BRD4(1) | Descriptor: | 4-[8-methoxy-2-methyl-1-(1-phenylethyl)imidazo[4,5-c]quinolin-7-yl]-3,5-dimethyl-1,2-oxazole, Bromodomain-containing protein 4 | Authors: | Xu, H, Shen, H, Zhang, Y, Xu, Y, Li, R. | Deposit date: | 2023-07-10 | Release date: | 2024-03-27 | Method: | X-RAY DIFFRACTION (1.28 Å) | Cite: | Discovery of (R)-4-(8-methoxy-2-methyl-1-(1-phenylethy)-1H-imidazo[4,5-c]quinnolin-7-yl)-3,5-dimethylisoxazole as a potent and selective BET inhibitor for treatment of acute myeloid leukemia (AML) guided by FEP calculation. Eur.J.Med.Chem., 263, 2024
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5X5C
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![BU of 5x5c by Molmil](/molmil-images/mine/5x5c) | Prefusion structure of MERS-CoV spike glycoprotein, conformation 1 | Descriptor: | S protein | Authors: | Yuan, Y, Cao, D, Zhang, Y, Ma, J, Qi, J, Wang, Q, Lu, G, Wu, Y, Yan, J, Shi, Y, Zhang, X, Gao, G.F. | Deposit date: | 2017-02-15 | Release date: | 2017-05-03 | Last modified: | 2017-05-24 | Method: | ELECTRON MICROSCOPY (4.1 Å) | Cite: | Cryo-EM structures of MERS-CoV and SARS-CoV spike glycoproteins reveal the dynamic receptor binding domains Nat Commun, 8, 2017
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1FPD
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![BU of 1fpd by Molmil](/molmil-images/mine/1fpd) | STRUCTURAL ASPECTS OF THE ALLOSTERIC INHIBITION OF FRUCTOSE-1,6-BISPHOSPHATASE BY AMP: THE BINDING OF BOTH THE SUBSTRATE ANALOGUE 2,5-ANHYDRO-D-GLUCITOL-1,6-BISPHOSPHATE AND CATALYTIC METAL IONS MONITORED BY X-RAY CRYSTALLOGRAPHY | Descriptor: | 2,5-anhydro-1,6-di-O-phosphono-D-glucitol, ADENOSINE MONOPHOSPHATE, FRUCTOSE 1,6-BISPHOSPHATASE, ... | Authors: | Villeret, V, Huang, S, Zhang, Y, Lipscomb, W.N. | Deposit date: | 1994-12-15 | Release date: | 1995-02-27 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Structural aspects of the allosteric inhibition of fructose-1,6-bisphosphatase by AMP: the binding of both the substrate analogue 2,5-anhydro-D-glucitol 1,6-bisphosphate and catalytic metal ions monitored by X-ray crystallography. Biochemistry, 34, 1995
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5X4S
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![BU of 5x4s by Molmil](/molmil-images/mine/5x4s) | Structure of the N-terminal domain (NTD)of SARS-CoV spike protein | 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: | Yuan, Y, Zhang, Y, Qi, J, Shi, Y, Gao, G.F. | Deposit date: | 2017-02-14 | Release date: | 2017-05-03 | Last modified: | 2020-07-29 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Cryo-EM structures of MERS-CoV and SARS-CoV spike glycoproteins reveal the dynamic receptor binding domains Nat Commun, 8, 2017
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6EDR
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![BU of 6edr by Molmil](/molmil-images/mine/6edr) | Crystal Structure of Human CD38 in Complex with 4'-Thioribose NAD+ | Descriptor: | ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1, [[(2~{R},3~{S},4~{R},5~{R})-5-(3-aminocarbonylpyridin-1-ium-1-yl)-3,4-bis(oxidanyl)thiolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl hydrogen phosphate | Authors: | Dai, Z, Zhang, X.N, Nasertorabi, F, Cheng, Q, Pei, H, Louie, S.G, Stevens, C.R, Zhang, Y. | Deposit date: | 2018-08-10 | Release date: | 2018-11-21 | Last modified: | 2024-05-15 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Facile chemoenzymatic synthesis of a novel stable mimic of NAD. Chem Sci, 9, 2018
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5X5F
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![BU of 5x5f by Molmil](/molmil-images/mine/5x5f) | Prefusion structure of MERS-CoV spike glycoprotein, conformation 2 | Descriptor: | S protein | Authors: | Yuan, Y, Cao, D, Zhang, Y, Ma, J, Qi, J, Wang, Q, Lu, G, Wu, Y, Yan, J, Shi, Y, Zhang, X, Gao, G.F. | Deposit date: | 2017-02-15 | Release date: | 2017-05-03 | Last modified: | 2017-05-24 | Method: | ELECTRON MICROSCOPY (4.2 Å) | Cite: | Cryo-EM structures of MERS-CoV and SARS-CoV spike glycoproteins reveal the dynamic receptor binding domains Nat Commun, 8, 2017
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6DU3
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![BU of 6du3 by Molmil](/molmil-images/mine/6du3) | Structure of Scp1 D96N bound to REST-pS861/4 peptide | Descriptor: | Carboxy-terminal domain RNA polymerase II polypeptide A small phosphatase 1, MAGNESIUM ION, REST-pS861 | Authors: | Burkholder, N.T, Mayfield, J.E, Yu, X, Irani, S, Arce, D.K, Jiang, F, Matthews, W, Xue, Y, Zhang, Y.J. | Deposit date: | 2018-06-19 | Release date: | 2018-09-26 | Last modified: | 2020-01-01 | Method: | X-RAY DIFFRACTION (2.58 Å) | Cite: | Phosphatase activity of small C-terminal domain phosphatase 1 (SCP1) controls the stability of the key neuronal regulator RE1-silencing transcription factor (REST). J. Biol. Chem., 293, 2018
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8HCM
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![BU of 8hcm by Molmil](/molmil-images/mine/8hcm) | zebrafish IRF-11 DBD complex with DNA | Descriptor: | DNA (5'-D(P*GP*CP*TP*TP*TP*CP*AP*CP*TP*TP*TP*CP*TP*A)-3'), DNA (5'-D(P*TP*AP*GP*AP*AP*AP*GP*TP*GP*AP*AP*AP*GP*C)-3'), Interferon regulatory factor | Authors: | Wang, Z.X, Zhang, Y.A, Ouyang, S.Y. | Deposit date: | 2022-11-02 | Release date: | 2024-05-15 | Method: | X-RAY DIFFRACTION (2.59 Å) | Cite: | Structure of Danio rerio IRF10 and IRF11 bound DNA reveal determinants of interferon regulation To Be Published
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6DU2
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![BU of 6du2 by Molmil](/molmil-images/mine/6du2) | Structure of Scp1 D96N bound to REST-pS861/4 peptide | Descriptor: | MAGNESIUM ION, REST-pS861/4, carboxy-terminal domain RNA polymerase II polypeptide A small phosphatase 1 isoform X2 | Authors: | Burkholder, N.T, Mayfield, J.E, Yu, X, Irani, S, Arce, D.K, Jiang, F, Matthews, W, Xue, Y, Zhang, Y.J. | Deposit date: | 2018-06-19 | Release date: | 2018-09-26 | Last modified: | 2020-01-01 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Phosphatase activity of small C-terminal domain phosphatase 1 (SCP1) controls the stability of the key neuronal regulator RE1-silencing transcription factor (REST). J. Biol. Chem., 293, 2018
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7AW0
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![BU of 7aw0 by Molmil](/molmil-images/mine/7aw0) | MerTK kinase domain in complex with purine inhibitor | Descriptor: | 2-(cyclopentyloxy)-9-(2,6-difluorobenzyl)-N-methyl-9H-purin-6-amine, Tyrosine-protein kinase Mer | Authors: | Schimpl, M, Nissink, J.W.M, Blackett, C, Clarke, M, Disch, J, Goldberg, K, Guilinger, J, Hennessy, E.J, Jetson, R, Ginkunja, D, Hardaker, E, Keefe, A, McCoull, W, McMurray, L, Collingwood, O, Overman, R, Pflug, A, Preston, M, Rawlins, P, Rivers, E, Smith, P, Underwood, E, Truman, C, Warwicker, J, Winter, J, Woodcock, S, Zhang, Y. | Deposit date: | 2020-11-06 | Release date: | 2021-03-03 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (1.893 Å) | Cite: | Generating Selective Leads for Mer Kinase Inhibitors-Example of a Comprehensive Lead-Generation Strategy. J.Med.Chem., 64, 2021
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6UTS
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7VEO
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![BU of 7veo by Molmil](/molmil-images/mine/7veo) | Crystal structure of juvenile hormone acid methyltransferase silkworm JHAMT isoform3 complex with S-Adenosyl-L-homocysteine | Descriptor: | Methyltranfer_dom domain-containing protein, S-ADENOSYL-L-HOMOCYSTEINE | Authors: | Guo, P.C, Zhang, Y.S, Zhang, l, Xu, H.Y. | Deposit date: | 2021-09-09 | Release date: | 2022-09-28 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.53 Å) | Cite: | Structural characterization and functional analysis of juvenile hormone acid methyltransferase JHAMT3 from the silkworm, Bombyx mori. Insect Biochem.Mol.Biol., 151, 2022
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6DJ1
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![BU of 6dj1 by Molmil](/molmil-images/mine/6dj1) | Wild-type HIV-1 protease in complex with Lopinavir | Descriptor: | CHLORIDE ION, HIV-1 protease, N-{1-BENZYL-4-[2-(2,6-DIMETHYL-PHENOXY)-ACETYLAMINO]-3-HYDROXY-5-PHENYL-PENTYL}-3-METHYL-2-(2-OXO-TETRAHYDRO-PYRIMIDIN-1-YL)-BUTYRAMIDE, ... | Authors: | Wang, Y.-F, Wong-Sam, A.E, Zhang, Y, Weber, I.T. | Deposit date: | 2018-05-24 | Release date: | 2018-10-17 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.26 Å) | Cite: | Drug Resistance Mutation L76V Alters Nonpolar Interactions at the Flap-Core Interface of HIV-1 Protease. ACS Omega, 3, 2018
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5Y93
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![BU of 5y93 by Molmil](/molmil-images/mine/5y93) | Crystal Structure Analysis of the BRD4 | Descriptor: | 1,2-ETHANEDIOL, 2-[[5-[(5-bromanyl-2-methoxy-phenyl)sulfonylamino]-3-methyl-1,2-benzoxazol-6-yl]oxy]-N-(2-morpholin-4-ylethyl)ethanamide, Bromodomain-containing protein 4, ... | Authors: | Xu, Y, Zhang, Y, Song, M, Wang, C. | Deposit date: | 2017-08-22 | Release date: | 2018-06-13 | Last modified: | 2024-03-27 | Method: | X-RAY DIFFRACTION (1.62 Å) | Cite: | Structure-Based Discovery and Optimization of Benzo[ d]isoxazole Derivatives as Potent and Selective BET Inhibitors for Potential Treatment of Castration-Resistant Prostate Cancer (CRPC) J. Med. Chem., 61, 2018
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1C1J
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![BU of 1c1j by Molmil](/molmil-images/mine/1c1j) | STRUCTURE OF CADMIUM-SUBSTITUTED PHOSPHOLIPASE A2 FROM AGKISTRONDON HALYS PALLAS AT 2.8 ANGSTROMS RESOLUTION | Descriptor: | BASIC PHOSPHOLIPASE A2, CADMIUM ION, octyl beta-D-glucopyranoside | Authors: | Zhang, H.-l, Zhang, Y.-q, Song, S.-y, Zhou, Y, Lin, Z.-j. | Deposit date: | 1999-07-22 | Release date: | 2002-07-05 | Last modified: | 2020-07-29 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Structure of Cadmium-substituted Phospholipase A2 from Agkistrodon halys
Pallas at 2.8 Angstroms Resolution Protein Pept.Lett., 6, 1999
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6IEX
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![BU of 6iex by Molmil](/molmil-images/mine/6iex) | Crystal structure of HLA-B*4001 in complex with SARS-CoV derived peptide N216-225 GETALALLLL | Descriptor: | Beta-2-microglobulin, GLY-GLU-THR-ALA-LEU-ALA-LEU-LEU-LEU-LEU, MHC class I antigen | Authors: | Ji, W, Niu, L, Peng, W, Zhang, Y, Shi, Y, Qi, J, Gao, G.F, Liu, W.J. | Deposit date: | 2018-09-17 | Release date: | 2019-09-18 | Last modified: | 2021-03-31 | Method: | X-RAY DIFFRACTION (2.314 Å) | Cite: | Salt bridge-forming residues positioned over viral peptides presented by MHC class I impacts T-cell recognition in a binding-dependent manner. Mol.Immunol., 112, 2019
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6IVM
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![BU of 6ivm by Molmil](/molmil-images/mine/6ivm) | Crystal structure of a membrane protein P143A | Descriptor: | 1,2-ETHANEDIOL, ACETIC ACID, CHLORIDE ION, ... | Authors: | Kittredge, A, Fukuda, F, Zhang, Y, Yang, T. | Deposit date: | 2018-12-04 | Release date: | 2019-11-06 | Last modified: | 2024-05-29 | Method: | X-RAY DIFFRACTION (2.95 Å) | Cite: | Dual Ca2+-dependent gates in human Bestrophin1 underlie disease-causing mechanisms of gain-of-function mutations. Commun Biol, 2, 2019
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5Y8W
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![BU of 5y8w by Molmil](/molmil-images/mine/5y8w) | Crystal Structure Analysis of the BRD4 | Descriptor: | 1,2-ETHANEDIOL, 5-bromanyl-2-methoxy-N-(3-methyl-6-oxidanyl-1,2-benzoxazol-5-yl)benzenesulfonamide, Bromodomain-containing protein 4, ... | Authors: | Xu, Y, Zhang, Y, Song, M, Wang, C. | Deposit date: | 2017-08-21 | Release date: | 2018-06-13 | Last modified: | 2024-03-27 | Method: | X-RAY DIFFRACTION (1.76 Å) | Cite: | Structure-Based Discovery and Optimization of Benzo[ d]isoxazole Derivatives as Potent and Selective BET Inhibitors for Potential Treatment of Castration-Resistant Prostate Cancer (CRPC) J. Med. Chem., 61, 2018
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5Y94
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![BU of 5y94 by Molmil](/molmil-images/mine/5y94) | Crystal Structure Analysis of the BRD4 | Descriptor: | 5-bromanyl-2-methoxy-N-[3-methyl-6-(methylamino)-1,2-benzoxazol-5-yl]benzenesulfonamide, Bromodomain-containing protein 4, GLYCEROL, ... | Authors: | Xu, Y, Zhang, Y, Song, M, Wang, C. | Deposit date: | 2017-08-22 | Release date: | 2018-06-13 | Last modified: | 2024-03-27 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Structure-Based Discovery and Optimization of Benzo[ d]isoxazole Derivatives as Potent and Selective BET Inhibitors for Potential Treatment of Castration-Resistant Prostate Cancer (CRPC) J. Med. Chem., 61, 2018
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8UKE
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5YQX
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![BU of 5yqx by Molmil](/molmil-images/mine/5yqx) | Crystal Structure Analysis of the BRD4 | Descriptor: | (2R)-2-(cyclopropylmethyl)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-4H-1,4-benzoxazin-3-one, 1,2-ETHANEDIOL, Bromodomain-containing protein 4, ... | Authors: | Xue, X, Zhang, Y, Wang, C, Song, M. | Deposit date: | 2017-11-08 | Release date: | 2018-11-28 | Last modified: | 2024-03-27 | Method: | X-RAY DIFFRACTION (1.82 Å) | Cite: | Benzoxazinone-containing 3,5-dimethylisoxazole derivatives as BET bromodomain inhibitors for treatment of castration-resistant prostate cancer. Eur.J.Med.Chem., 152, 2018
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6IVO
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![BU of 6ivo by Molmil](/molmil-images/mine/6ivo) | Crystal structure of a membrane protein P208A | Descriptor: | 1,2-ETHANEDIOL, ACETIC ACID, CHLORIDE ION, ... | Authors: | Kittredge, A, Fukuda, F, Zhang, Y, Yang, T. | Deposit date: | 2018-12-04 | Release date: | 2019-11-06 | Last modified: | 2024-05-29 | Method: | X-RAY DIFFRACTION (2.45 Å) | Cite: | Dual Ca2+-dependent gates in human Bestrophin1 underlie disease-causing mechanisms of gain-of-function mutations. Commun Biol, 2, 2019
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