8F22
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6CHE
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6C9O
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8ACL
| Crystal structure of SARS-CoV-2 main protease (MPro) in complex with the non-covalent inhibitor GC-14 | Descriptor: | (2~{S})-1-(3,4-dichlorophenyl)-4-pyridin-3-ylcarbonyl-~{N}-(thiophen-2-ylmethyl)piperazine-2-carboxamide, 3C-like proteinase nsp5 | Authors: | Strater, N, Muller, C, Sylvester, K, Claff, T, Weisse, R.H, Gao, S, Tollefson, A.E, Liu, X, Zhan, P. | Deposit date: | 2022-07-05 | Release date: | 2022-09-28 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.4 Å) | Cite: | Discovery and Crystallographic Studies of Trisubstituted Piperazine Derivatives as Non-Covalent SARS-CoV-2 Main Protease Inhibitors with High Target Specificity and Low Toxicity. J.Med.Chem., 65, 2022
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8ACD
| Crystal structure of SARS-CoV-2 main protease (MPro) in complex with the non-covalent inhibitor GA-17S | Descriptor: | (2~{S})-4-[[2,4-bis(oxidanylidene)-1~{H}-pyrimidin-6-yl]carbonyl]-1-(3,4-dichlorophenyl)-~{N}-(thiophen-2-ylmethyl)piperazine-2-carboxamide, 3C-like proteinase nsp5 | Authors: | Strater, N, Muller, C.E, Sylvester, K, Claff, T, Weisse, R.H, Gao, S, Tollefson, A.E, Liu, X, Zhan, P. | Deposit date: | 2022-07-05 | Release date: | 2022-09-28 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.39 Å) | Cite: | Discovery and Crystallographic Studies of Trisubstituted Piperazine Derivatives as Non-Covalent SARS-CoV-2 Main Protease Inhibitors with High Target Specificity and Low Toxicity. J.Med.Chem., 65, 2022
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6CNE
| Selenomethionine variant (V29SeM) of protein GB1 | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, Immunoglobulin G-binding protein G, PHOSPHATE ION | Authors: | Chen, Q. | Deposit date: | 2018-03-08 | Release date: | 2019-07-10 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (1.2 Å) | Cite: | 77Se NMR Probes the Protein Environment of Selenomethionine. J.Phys.Chem.B, 124, 2020
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4QND
| Crystal structure of a SemiSWEET | Descriptor: | (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, 3,6,9,12,15,18,21,24-OCTAOXAHEXACOSAN-1-OL, Chemical transport protein, ... | Authors: | Yan, X, Yuyong, T, Liang, F, Perry, K. | Deposit date: | 2014-06-17 | Release date: | 2014-09-10 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.698 Å) | Cite: | Structures of bacterial homologues of SWEET transporters in two distinct conformations. Nature, 515, 2014
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3BM3
| Restriction endonuclease PspGI-substrate DNA complex | Descriptor: | CITRIC ACID, DNA (5'-D(*CP*AP*TP*CP*CP*AP*GP*GP*TP*AP*C)-3'), DNA (5'-D(*GP*GP*TP*AP*CP*CP*TP*GP*GP*AP*T)-3'), ... | Authors: | Szczepanowski, R.H, Carpenter, M, Czapinska, H, Tamulaitis, G, Siksnys, V, Bhagwat, A, Bochtler, M. | Deposit date: | 2007-12-12 | Release date: | 2008-09-16 | Last modified: | 2021-10-20 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | A direct crystallographic demonstration that Type II restriction endonuclease PspGI flips nucleotides To be Published
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6U2U
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2Q7M
| Crystal structure of human FLAP with MK-591 | Descriptor: | 3-[3-(TERT-BUTYLTHIO)-1-(4-CHLOROBENZYL)-5-(QUINOLIN-2-YLMETHOXY)-1H-INDOL-2-YL]-2,2-DIMETHYLPROPANOIC ACID, Arachidonate 5-lipoxygenase-activating protein | Authors: | Ferguson, A.D. | Deposit date: | 2007-06-07 | Release date: | 2007-08-21 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (4.25 Å) | Cite: | Crystal structure of inhibitor-bound human 5-lipoxygenase-activating protein. Science, 317, 2007
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7YD2
| SulE_P44R_S209A | Descriptor: | 2-[(4-chloranyl-6-methoxy-pyrimidin-2-yl)carbamoylsulfamoyl]benzoic acid, 2-[[[[(4-CHLORO-6-METHOXY-2-PYRIMIDINYL)AMINO]CARBONYL]AMINO]SULFONYL]BENZOIC ACID ETHYL ESTER, Alpha/beta fold hydrolase, ... | Authors: | Liu, B, Ran, T, Wang, W, He, J. | Deposit date: | 2022-07-03 | Release date: | 2023-07-19 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (1.61 Å) | Cite: | Crystal structures of herbicide-detoxifying esterase reveal a lid loop affecting substrate binding and activity. Nat Commun, 14, 2023
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7Y0L
| SulE-S209A | Descriptor: | Alpha/beta fold hydrolase, GLYCEROL, METHYL 2-[({[(4-METHOXY-6-METHYL-1,3,5-TRIAZIN-2-YL)AMINO]CARBONYL}AMINO)SULFONYL]BENZOATE | Authors: | Liu, B, Ran, T, He, J, Wang, W. | Deposit date: | 2022-06-05 | Release date: | 2023-08-02 | Last modified: | 2024-05-29 | Method: | X-RAY DIFFRACTION (1.29 Å) | Cite: | Crystal structures of herbicide-detoxifying esterase reveal a lid loop affecting substrate binding and activity. Nat Commun, 14, 2023
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3DS6
| P38 complex with a phthalazine inhibitor | Descriptor: | Mitogen-activated protein kinase 14, N-cyclopropyl-4-methyl-3-[1-(2-methylphenyl)phthalazin-6-yl]benzamide | Authors: | Herberich, B, Syed, R, Li, V, Grosfeld, D. | Deposit date: | 2008-07-11 | Release date: | 2008-10-07 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (2.9 Å) | Cite: | Discovery of highly selective and potent p38 inhibitors based on a phthalazine scaffold. J.Med.Chem., 51, 2008
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3DT1
| P38 Complexed with a quinazoline inhibitor | Descriptor: | Mitogen-activated protein kinase 14, N-cyclopropyl-4-methyl-3-{2-[(2-morpholin-4-ylethyl)amino]quinazolin-6-yl}benzamide | Authors: | Herberich, B, Syed, R, Li, V, Tasker, A.S. | Deposit date: | 2008-07-14 | Release date: | 2008-10-14 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Discovery of highly selective and potent p38 inhibitors based on a phthalazine scaffold. J.Med.Chem., 51, 2008
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2Q7R
| Crystal structure of human FLAP with an iodinated analog of MK-591 | Descriptor: | 3-[3-(3,3-DIMETHYLBUTANOYL)-1-(4-IODOBENZYL)-5-(QUINOLIN-2-YLMETHOXY)-1H-INDOL-2-YL]-2,2-DIMETHYLPROPANOIC ACID, Arachidonate 5-lipoxygenase-activating protein | Authors: | Ferguson, A.D. | Deposit date: | 2007-06-07 | Release date: | 2007-08-21 | Last modified: | 2021-10-20 | Method: | X-RAY DIFFRACTION (4 Å) | Cite: | Crystal structure of inhibitor-bound human 5-lipoxygenase-activating protein. Science, 317, 2007
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6MGN
| mouse Id1 (51-104) - human hE47 (348-399) complex | Descriptor: | DNA-binding protein inhibitor ID-1, Transcription factor E2-alpha | Authors: | Benezra, R, Pavletich, N.P, Gall, A.-L, Goldgur, Y. | Deposit date: | 2018-09-14 | Release date: | 2019-09-18 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.901 Å) | Cite: | A Small-Molecule Pan-Id Antagonist Inhibits Pathologic Ocular Neovascularization. Cell Rep, 29, 2019
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6MGM
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6MX3
| Crystal structure of human STING (G230A, H232R, R293Q) in complex with Compound 1 | Descriptor: | (3S,4S)-2-(4-tert-butylphenyl)-3-(4-methoxyphenyl)-1-oxo-1,2,3,4-tetrahydroisoquinoline-4-carboxylic acid, CALCIUM ION, Stimulator of interferon genes protein | Authors: | Lesburg, C.A, Siu, T, Ho, T. | Deposit date: | 2018-10-30 | Release date: | 2018-12-19 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.362 Å) | Cite: | Discovery of a Novel cGAMP Competitive Ligand of the Inactive Form of STING. ACS Med Chem Lett, 10, 2019
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6MXE
| Crystal structure of human STING (G230A, H232R, R293Q) in complex with Compound 18 | Descriptor: | CALCIUM ION, Stimulator of interferon genes protein, [(3S,4S)-2-(4-tert-butyl-3-chlorophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-fluoro-1-oxo-1,2,3,4-tetrahydroisoquinolin-4-yl]acetic acid | Authors: | Lesburg, C.A, Siu, T, Ho, T. | Deposit date: | 2018-10-30 | Release date: | 2018-12-19 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (2.47 Å) | Cite: | Discovery of a Novel cGAMP Competitive Ligand of the Inactive Form of STING. ACS Med Chem Lett, 10, 2019
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6MX0
| Crystal structure of human STING apoprotein (G230A, H232R, R293Q) | Descriptor: | CALCIUM ION, Stimulator of interferon genes protein | Authors: | Lesburg, C.A, Siu, T, Ho, T. | Deposit date: | 2018-10-30 | Release date: | 2018-12-19 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.73 Å) | Cite: | Discovery of a Novel cGAMP Competitive Ligand of the Inactive Form of STING. ACS Med Chem Lett, 10, 2019
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8W41
| Cryo-EM structure of Myosin VI in the autoinhibited state | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, CALCIUM ION, Calmodulin-1, ... | Authors: | Niu, F, Wei, Z. | Deposit date: | 2023-08-23 | Release date: | 2024-02-21 | Last modified: | 2024-05-08 | Method: | ELECTRON MICROSCOPY (3.54 Å) | Cite: | Autoinhibition and activation of myosin VI revealed by its cryo-EM structure. Nat Commun, 15, 2024
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7RSM
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5IND
| Crystal structure of HLA-B5801, a protective HLA allele for HIV-1 infection | Descriptor: | Beta-2-microglobulin, GLN-ALA-SER-GLN-ASP-VAL-LYS-ASN-TRP, HLA class I histocompatibility antigen, ... | Authors: | Li, X, Wang, J.-H. | Deposit date: | 2016-03-07 | Release date: | 2016-10-05 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (2.132 Å) | Cite: | Crystal structure of HLA-B*5801, a protective HLA allele for HIV-1 infection. Protein Cell, 7, 2016
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5INC
| Crystal structure of HLA-B5801, a protective HLA allele for HIV-1 infection | Descriptor: | Beta-2-microglobulin, GLN-ALA-THR-GLN-GLU-VAL-LYS-ASN-TRP, HLA class I histocompatibility antigen, ... | Authors: | Li, X, Wang, J.-H. | Deposit date: | 2016-03-07 | Release date: | 2016-10-05 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (2.881 Å) | Cite: | Crystal structure of HLA-B*5801, a protective HLA allele for HIV-1 infection. Protein Cell, 7, 2016
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5ISM
| Human DPP4 in complex with a novel 5,5,6-tricyclic pyrrolidine inhibitor | Descriptor: | (2R,3S,5R)-2-(2,5-difluorophenyl)-5-(7H-pyrrolo[3',4':3,4]pyrazolo[1,5-a]pyrimidin-8(9H)-yl)oxan-3-amine, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | Authors: | Scapin, G. | Deposit date: | 2016-03-15 | Release date: | 2016-05-11 | Last modified: | 2020-07-29 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | The discovery of novel 5,6,5- and 5,5,6-tricyclic pyrrolidines as potent and selective DPP-4 inhibitors. Bioorg.Med.Chem.Lett., 26, 2016
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