6XRT
 
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8GW4
 | | SARS-CoV-2 Mpro 1-302/C145A in complex with peptide 8-1 | | Descriptor: | Replicase polyprotein 1ab, peptide 8-1 | | Authors: | Liu, M, Huang, H. | | Deposit date: | 2022-09-16 | | Release date: | 2023-08-23 | | Last modified: | 2024-06-12 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | The S1'-S3' Pocket of the SARS-CoV-2 Main Protease Is Critical for Substrate Selectivity and Can Be Targeted with Covalent Inhibitors.
Angew.Chem.Int.Ed.Engl., 62, 2023
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8GWS
 | | SARS-CoV-2 Mpro 1-302 c145a in complex with peptide 4 | | Descriptor: | Replicase polyprotein 1ab, VAL-LYS-LEU-GLN-ALA-ILE-PHE-ARG | | Authors: | Liu, M, Fu, Z, Huang, H. | | Deposit date: | 2022-09-17 | | Release date: | 2023-08-23 | | Last modified: | 2024-06-12 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | The S1'-S3' Pocket of the SARS-CoV-2 Main Protease Is Critical for Substrate Selectivity and Can Be Targeted with Covalent Inhibitors.
Angew.Chem.Int.Ed.Engl., 62, 2023
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5KTU
 | | Crystal structure of the bromodomain of human CREBBP bound to pyrazolopiperidine scaffold | | Descriptor: | 1-(3-phenylazanyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)ethanone, CREB-binding protein, DIMETHYL SULFOXIDE | | Authors: | Jayaram, H, Poy, F, Setser, J.W, Bellon, S.F. | | Deposit date: | 2016-07-12 | | Release date: | 2016-11-02 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.38 Å) | | Cite: | Discovery of a Potent and Selective in Vivo Probe (GNE-272) for the Bromodomains of CBP/EP300.
J. Med. Chem., 59, 2016
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7LAW
 | | crystal structure of GITR complex with GITR-L | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Tumor necrosis factor ligand superfamily member 18, Tumor necrosis factor receptor superfamily member 18 | | Authors: | Longenecker, K.L, Rogers, B, Bigelow, L, Judge, R.A, Alvarez, H. | | Deposit date: | 2021-01-07 | | Release date: | 2022-03-09 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (2.752 Å) | | Cite: | An anti-PD-1-GITR-L bispecific agonist induces GITR clustering-mediated T cell activation for cancer immunotherapy.
Nat Cancer, 3, 2022
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6XRE
 | | Structure of the p53/RNA polymerase II assembly | | Descriptor: | Cellular tumor antigen p53, DNA-directed RNA polymerase II subunit RPB1, DNA-directed RNA polymerase II subunit RPB11-a, ... | | Authors: | Liou, S.-H, Singh, S, Singer, R.H, Coleman, R.A, Liu, W. | | Deposit date: | 2020-07-12 | | Release date: | 2021-03-24 | | Last modified: | 2024-03-06 | | Method: | ELECTRON MICROSCOPY (4.6 Å) | | Cite: | Structure of the p53/RNA polymerase II assembly.
Commun Biol, 4, 2021
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7M8W
 | | XFEL crystal structure of the prostaglandin D2 receptor CRTH2 in complex with 15R-methyl-PGD2 | | Descriptor: | 15R-methyl-prostaglandin D2, CITRATE ANION, Prostaglandin D2 receptor 2, ... | | Authors: | Shiriaeva, A, Han, G.W, Cherezov, V. | | Deposit date: | 2021-03-30 | | Release date: | 2021-08-25 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.61 Å) | | Cite: | Molecular basis for lipid recognition by the prostaglandin D 2 receptor CRTH2.
Proc.Natl.Acad.Sci.USA, 118, 2021
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5BTU
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5BU3
 | | Crystal Structure of Diels-Alderase PyrI4 in complex with its product | | Descriptor: | (4S,4aS,6aS,8R,9R,10aR,13R,14aS,18aR,18bR)-9-ethyl-4,8,19-trihydroxy-10a,12,13,18a-tetramethyl-2,3,4,4a,5,6,6a,7,8,9,10,10a,13,14,18a,18b-hexadecahydro-1H-14a,17-(metheno)benzo[b]naphtho[2,1-h]azacyclododecine-16,18(15H,17H)-dione, GLYCEROL, PyrI4 | | Authors: | Pan, L, Guo, Y, Liu, J. | | Deposit date: | 2015-06-03 | | Release date: | 2016-02-24 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (1.897 Å) | | Cite: | Enzyme-Dependent [4 + 2] Cycloaddition Depends on Lid-like Interaction of the N-Terminal Sequence with the Catalytic Core in PyrI4
Cell Chem Biol, 23, 2016
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2ROV
 | | The split PH domain of ROCK II | | Descriptor: | Rho-associated protein kinase 2 | | Authors: | Wen, W, Zhang, M. | | Deposit date: | 2008-04-25 | | Release date: | 2008-06-24 | | Last modified: | 2024-05-29 | | Method: | SOLUTION NMR | | Cite: | The split PH domain of ROCK II
To be Published
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5ZZ3
 | | Crystal structure of intracellular B30.2 domain of BTN3A3 | | Descriptor: | Butyrophilin, subfamily 3, member A3 isoform b variant | | Authors: | Yang, Y.Y, Li, X, Liu, W.D, Chen, C.C, Guo, R.T, Zhang, Y.H. | | Deposit date: | 2018-05-30 | | Release date: | 2019-04-03 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | A Structural Change in Butyrophilin upon Phosphoantigen Binding Underlies Phosphoantigen-Mediated V gamma 9V delta 2 T Cell Activation.
Immunity, 50, 2019
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2ROW
 | | The C1 domain of ROCK II | | Descriptor: | Rho-associated protein kinase 2, ZINC ION | | Authors: | Wen, W, Zhang, M. | | Deposit date: | 2008-04-25 | | Release date: | 2008-06-24 | | Last modified: | 2024-05-29 | | Method: | SOLUTION NMR | | Cite: | The C1 domain of ROCK II
To be Published
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5ZXK
 | | Crystal structure of intracellular B30.2 domain of BTN3A1 in complex with HMBPP | | Descriptor: | (2E)-4-hydroxy-3-methylbut-2-en-1-yl trihydrogen diphosphate, Butyrophilin subfamily 3 member A1 | | Authors: | Yang, Y.Y, Liu, W.D, Chen, C.C, Guo, R.T, Zhang, Y.H. | | Deposit date: | 2018-05-21 | | Release date: | 2019-04-03 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (1.96 Å) | | Cite: | A Structural Change in Butyrophilin upon Phosphoantigen Binding Underlies Phosphoantigen-Mediated V gamma 9V delta 2 T Cell Activation.
Immunity, 50, 2019
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6ITG
 | | a new alginate lyase (PL6) from Vibrio splendidus OU02 | | Descriptor: | Alginate lyase, GLYCEROL, MALONATE ION | | Authors: | Liu, W.Z, Lyu, Q.Q. | | Deposit date: | 2018-11-23 | | Release date: | 2019-05-01 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (1.42 Å) | | Cite: | Structural insights into a novel Ca2+-independent PL-6 alginate lyase from Vibrio OU02 identify the possible subsites responsible for product distribution.
Biochim Biophys Acta Gen Subj, 1863, 2019
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5IXY
 | | Lactate Dehydrogenase in complex with hydroxylactam inhibitor compound 31: (2~{S})-5-(2-chlorophenyl)sulfanyl-2-(4-morpholin-4-ylphenyl)-4-oxidanyl-2-thiophen-3-yl-1,3-dihydropyridin-6-one | | Descriptor: | (2~{S})-5-(2-chlorophenyl)sulfanyl-2-(4-morpholin-4-ylphenyl)-4-oxidanyl-2-thiophen-3-yl-1,3-dihydropyridin-6-one, L-lactate dehydrogenase A chain, NICOTINAMIDE-ADENINE-DINUCLEOTIDE, ... | | Authors: | Chen, Z, Eigenbrot, C. | | Deposit date: | 2016-03-23 | | Release date: | 2016-09-14 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | Cell Active Hydroxylactam Inhibitors of Human Lactate Dehydrogenase with Oral Bioavailability in Mice.
Acs Med.Chem.Lett., 7, 2016
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6IHI
 | | Crystal structure of RasADH 3B3/I91V from Ralstonia.sp in complex with NADPH and A6O | | Descriptor: | (2R,3S)-2-ethyl-2-[(2E)-2-(6-methoxy-3,4-dihydro-2H-naphthalen-1-ylidene)ethyl]-3-oxidanyl-cyclopentan-1-one, Alclohol dehydrogenase, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | | Authors: | Zhang, H.L, Chen, X, Liu, W.D, Wu, Q.Q, Zhu, D.M. | | Deposit date: | 2018-09-30 | | Release date: | 2019-10-02 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (1.78 Å) | | Cite: | Efficient reductive desymmetrization of bulky 1,3-cyclodiketones enabled by structure-guided directed evolution of a carbonyl reductase.
Nat Catal, 2, 2019
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7JPY
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7JQ4
 | | Structure of the SARS-CoV-2 main protease in complex with inhibitor MPI7 | | Descriptor: | 3C-like proteinase, N-[(benzyloxy)carbonyl]-O-tert-butyl-L-threonyl-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-L-phenylalaninamide | | Authors: | Yang, K, Liu, W. | | Deposit date: | 2020-08-10 | | Release date: | 2020-12-23 | | Last modified: | 2024-10-09 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | A Quick Route to Multiple Highly Potent SARS-CoV-2 Main Protease Inhibitors*.
Chemmedchem, 16, 2021
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7JQ0
 | | Structure of the SARS-CoV-2 main protease in complex with inhibitor MPI3 | | Descriptor: | 3C-like proteinase, N-[(benzyloxy)carbonyl]-L-valyl-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-L-leucinamide | | Authors: | Yang, K, Liu, W. | | Deposit date: | 2020-08-10 | | Release date: | 2020-12-23 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | A Quick Route to Multiple Highly Potent SARS-CoV-2 Main Protease Inhibitors*.
Chemmedchem, 16, 2021
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6IHH
 | | Crystal structure of RasADH F12 from Ralstonia.sp in complex with NADPH and A6O | | Descriptor: | (2R,3S)-2-ethyl-2-[(2E)-2-(6-methoxy-3,4-dihydro-2H-naphthalen-1-ylidene)ethyl]-3-oxidanyl-cyclopentan-1-one, Alclohol dehydrogenase, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | | Authors: | Zhang, H.L, Chen, X, Liu, W.D, Wu, Q.Q, Zhu, D.M. | | Deposit date: | 2018-09-30 | | Release date: | 2019-10-02 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Efficient reductive desymmetrization of bulky 1,3-cyclodiketones enabled by structure-guided directed evolution of a carbonyl reductase.
Nat Catal, 2, 2019
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8E80
 | | Structure of LRRK2-CHK1 10-pt. mutant complex with heteroaryl-1H-indazole LRRK2 inhibitor 14 | | Descriptor: | 2-[(1r,4r)-2-{(6P)-6-[(6M)-6-(1H-pyrazol-5-yl)-1H-indazol-1-yl]pyrimidin-4-yl}-2-azabicyclo[2.1.1]hexan-4-yl]propan-2-ol, Serine/threonine-protein kinase Chk1 | | Authors: | Palte, R.L. | | Deposit date: | 2022-08-25 | | Release date: | 2023-02-22 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (1.49 Å) | | Cite: | Discovery and Optimization of Potent, Selective, and Brain-Penetrant 1-Heteroaryl-1 H -Indazole LRRK2 Kinase Inhibitors for the Treatment of Parkinson's Disease.
J.Med.Chem., 65, 2022
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8E81
 | | Structure of LRRK2-CHK1 10-pt. mutant complex with heteroaryl-1H-indazole LRRK2 inhibitor 25 | | Descriptor: | (1S)-1-[(1P)-1-{6-[(3R)-3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]pyrimidin-4-yl}-1H-indazol-6-yl]spiro[2.2]pentane-1-carbonitrile, Serine/threonine-protein kinase Chk1 | | Authors: | Palte, R.L. | | Deposit date: | 2022-08-25 | | Release date: | 2023-02-22 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (1.62 Å) | | Cite: | Discovery and Optimization of Potent, Selective, and Brain-Penetrant 1-Heteroaryl-1 H -Indazole LRRK2 Kinase Inhibitors for the Treatment of Parkinson's Disease.
J.Med.Chem., 65, 2022
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7JPZ
 | | Structure of the SARS-CoV-2 main protease in complex with inhibitor MPI1 | | 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-like proteinase | | Authors: | Yang, K, Liu, W. | | Deposit date: | 2020-08-10 | | Release date: | 2020-12-23 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | A Quick Route to Multiple Highly Potent SARS-CoV-2 Main Protease Inhibitors*.
Chemmedchem, 16, 2021
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7JQ5
 | | Structure of the SARS-CoV-2 main protease in complex with inhibitor MPI8 | | Descriptor: | 3C-like proteinase, N-[(BENZYLOXY)CARBONYL]-O-(TERT-BUTYL)-L-THREONYL-3-CYCLOHEXYL-N-[(1S)-2-HYDROXY-1-{[(3S)-2-OXOPYRROLIDIN-3-YL]METHYL}ETHYL]-L-ALANINAMIDE | | Authors: | Yang, K, Liu, W. | | Deposit date: | 2020-08-10 | | Release date: | 2020-12-23 | | Last modified: | 2024-10-09 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | A Quick Route to Multiple Highly Potent SARS-CoV-2 Main Protease Inhibitors*.
Chemmedchem, 16, 2021
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7JQ3
 | | Structure of the SARS-CoV-2 main protease in complex with inhibitor MPI6 | | Descriptor: | 3C-like proteinase, N-[(benzyloxy)carbonyl]-O-tert-butyl-L-threonyl-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-L-leucinamide | | Authors: | Yang, K, Liu, W. | | Deposit date: | 2020-08-10 | | Release date: | 2020-12-23 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | A Quick Route to Multiple Highly Potent SARS-CoV-2 Main Protease Inhibitors*.
Chemmedchem, 16, 2021
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