8CCD
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![BU of 8ccd by Molmil](/molmil-images/mine/8ccd) | The Fk1 domain of FKBP51 in complex with 2-(3-((R)-1-(((S)-1-((S)-2-(5-chlorothiophen-2-yl)-2-(3,4,5-trimethoxyphenyl)acetyl)piperidine-2-carbonyl)oxy)-3-(3,4-dimethoxyphenyl)propyl)phenoxy)acetic acid | Descriptor: | 2-[3-[(1~{R})-1-[(2~{S})-1-[(2~{S})-2-(5-chloranylthiophen-2-yl)-2-(3,4,5-trimethoxyphenyl)ethanoyl]piperidin-2-yl]carbonyloxy-3-(3,4-dimethoxyphenyl)propyl]phenoxy]ethanoic acid, Peptidyl-prolyl cis-trans isomerase FKBP5 | Authors: | Meyners, C, Knaup, F.H, Walz, C.M, Hausch, F. | Deposit date: | 2023-01-27 | Release date: | 2023-04-26 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Structure-Based Discovery of a New Selectivity-Enabling Motif for the FK506-Binding Protein 51. J.Med.Chem., 66, 2023
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4W4T
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![BU of 4w4t by Molmil](/molmil-images/mine/4w4t) | The crystal structure of the terminal R domain from the myxalamid PKS-NRPS biosynthetic pathway | Descriptor: | ACETATE ION, MxaA | Authors: | Tsai, S.C, Keasling, J.D, Luo, R, Barajas, J.F, Phelan, R.M, Schaub, A.J, Kliewer, J. | Deposit date: | 2014-08-15 | Release date: | 2015-08-12 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (1.845 Å) | Cite: | Comprehensive Structural and Biochemical Analysis of the Terminal Myxalamid Reductase Domain for the Engineered Production of Primary Alcohols. Chem.Biol., 22, 2015
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8CK5
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![BU of 8ck5 by Molmil](/molmil-images/mine/8ck5) | VDR LBD complex with 25-nitro derivative of 1,25D3 | Descriptor: | (1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(2R)-6-methyl-6-nitro-heptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidene-cyclohexane-1,3-diol, ACETATE ION, Nuclear receptor coactivator 1, ... | Authors: | Rochel, N. | Deposit date: | 2023-02-14 | Release date: | 2023-04-26 | Last modified: | 2024-06-19 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Structural analysis and biological activities of C25-amino and C25-nitro vitamin D analogs. Bioorg.Chem., 136, 2023
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6P2C
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![BU of 6p2c by Molmil](/molmil-images/mine/6p2c) | Structure of a nested set of N-terminally extended MHC I-peptides provides novel insights into antigen processing and presentation | Descriptor: | Beta-2-microglobulin, HLA class I histocompatibility antigen, B-8 alpha chain, ... | Authors: | Li, L, Batliwala, M, Bouvier, M. | Deposit date: | 2019-05-21 | Release date: | 2019-10-16 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.396 Å) | Cite: | ERAP1 enzyme-mediated trimming and structural analyses of MHC I-bound precursor peptides yield novel insights into antigen processing and presentation. J.Biol.Chem., 294, 2019
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5XMD
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![BU of 5xmd by Molmil](/molmil-images/mine/5xmd) | |
4W4X
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![BU of 4w4x by Molmil](/molmil-images/mine/4w4x) | JNK2/3 in complex with 3-(4-{[(4-fluorophenyl)carbamoyl]amino}-1H-pyrazol-1-yl)-N-(2-methylpyridin-4-yl)benzamide | Descriptor: | 3-(4-{[(4-fluorophenyl)carbamoyl]amino}-1H-pyrazol-1-yl)-N-(2-methylpyridin-4-yl)benzamide, c-jun NH2-terminal kinase 3 | Authors: | Park, H, Iqbal, S, Hernandez, P, Mora, R, Zheng, K, Feng, Y, LoGrasso, P. | Deposit date: | 2014-08-15 | Release date: | 2015-02-11 | Last modified: | 2023-12-27 | Method: | X-RAY DIFFRACTION (2.65 Å) | Cite: | Structural Basis and Biological Consequences for JNK2/3 Isoform Selective Aminopyrazoles. Sci Rep, 5, 2015
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8CL4
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![BU of 8cl4 by Molmil](/molmil-images/mine/8cl4) | |
4W5C
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![BU of 4w5c by Molmil](/molmil-images/mine/4w5c) | Crystal structure analysis of cruzain with three Fragments: 1 (N-(1H-benzimidazol-2-yl)-1,3-dimethyl-pyrazole-4-carboxamide), 6 (2-amino-4,6-difluorobenzothiazole) and 9 (N-(1H-benzimidazol-2-yl)-3-(4-fluorophenyl)-1H-pyrazole-4-carboxamide). | Descriptor: | 4,6-difluoro-1,3-benzothiazol-2-amine, Cruzipain, N-(1H-benzimidazol-2-yl)-1,3-dimethyl-1H-pyrazole-4-carboxamide, ... | Authors: | Tochowicz, A, McKerrow, J.H, Craik, C.S. | Deposit date: | 2014-08-17 | Release date: | 2015-04-08 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (3.27 Å) | Cite: | Applying Fragments Based- Drug Design to identify multiple binding modes on cysteine protease. To Be Published
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8CGB
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![BU of 8cgb by Molmil](/molmil-images/mine/8cgb) | Monkeypox virus VP39 in complex with SAH | Descriptor: | Cap-specific mRNA (nucleoside-2'-O-)-methyltransferase, S-ADENOSYL-L-HOMOCYSTEINE | Authors: | Silhan, J, Klima, M, Skvara, P, Boura, E. | Deposit date: | 2023-02-03 | Release date: | 2023-04-26 | Last modified: | 2024-06-19 | Method: | X-RAY DIFFRACTION (2.47 Å) | Cite: | Discovery and structural characterization of monkeypox virus methyltransferase VP39 inhibitors reveal similarities to SARS-CoV-2 nsp14 methyltransferase. Nat Commun, 14, 2023
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8CL1
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![BU of 8cl1 by Molmil](/molmil-images/mine/8cl1) | |
1ZT1
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![BU of 1zt1 by Molmil](/molmil-images/mine/1zt1) | crystal structure of class I MHC H-2Kk in complex with an octapeptide | Descriptor: | Beta-2-microglobulin, CHLORIDE ION, H-2 class I histocompatibility antigen, ... | Authors: | Kellenberger, C, Roussel, A, Malissen, B. | Deposit date: | 2005-05-26 | Release date: | 2005-10-18 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | The H-2Kk MHC peptide-binding groove anchors the backbone of an octameric antigenic peptide in an unprecedented mode. J Immunol., 175, 2005
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8HC3
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![BU of 8hc3 by Molmil](/molmil-images/mine/8hc3) | SARS-CoV-2 Omicron BA.1 spike trimer (6P) in complex with 2 YB9-258 Fabs (2 RBD up) | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Heavy chain of YB9-258, ... | Authors: | Liu, B, Gao, X, Chen, Q, Li, Z, Su, M, He, J, Xiong, X. | Deposit date: | 2022-11-01 | Release date: | 2023-01-25 | Last modified: | 2023-05-03 | Method: | ELECTRON MICROSCOPY (4.35 Å) | Cite: | Somatically hypermutated antibodies isolated from SARS-CoV-2 Delta infected patients cross-neutralize heterologous variants. Nat Commun, 14, 2023
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8CKZ
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![BU of 8ckz by Molmil](/molmil-images/mine/8ckz) | |
1ZTH
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![BU of 1zth by Molmil](/molmil-images/mine/1zth) | |
8HC4
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![BU of 8hc4 by Molmil](/molmil-images/mine/8hc4) | SARS-CoV-2 wildtype spike trimer (6P) in complex with 3 YB9-258 Fabs and 3 R1-32 Fabs (3 RBD up) | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Heavy chain of R1-32 Fab, ... | Authors: | Liu, B, Gao, X, Chen, Q, Li, Z, Su, M, He, J, Xiong, X. | Deposit date: | 2022-11-01 | Release date: | 2023-01-25 | Last modified: | 2023-05-03 | Method: | ELECTRON MICROSCOPY (3.54 Å) | Cite: | Somatically hypermutated antibodies isolated from SARS-CoV-2 Delta infected patients cross-neutralize heterologous variants. Nat Commun, 14, 2023
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5XOP
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![BU of 5xop by Molmil](/molmil-images/mine/5xop) | Crystal Structure of N-terminal domain EhCaBP1 EF-2 mutant | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, CALCIUM ION, Calcium-binding protein 1 (EhCBP1), ... | Authors: | Kumar, S, Gourinath, S. | Deposit date: | 2017-05-30 | Release date: | 2017-12-06 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Crystal structure of calcium binding protein-1 from Entamoeba histolytica: a novel arrangement of EF hand motifs. Proteins, 68, 2007
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8CCF
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![BU of 8ccf by Molmil](/molmil-images/mine/8ccf) | The Fk1 domain of FKBP51 in complex with 2-(3-((R)-1-(((S)-1-((S)-2-(5-chlorothiophen-2-yl)pent-4-enoyl)piperidine-2-carbonyl)oxy)-3-(3,4-dimethoxyphenyl)propyl)phenoxy)acetic acid | Descriptor: | 2-[3-[(1~{R})-1-[(2~{S})-1-[(2~{S})-2-(5-chloranylthiophen-2-yl)pent-4-enoyl]piperidin-2-yl]carbonyloxy-3-(3,4-dimethoxyphenyl)propyl]phenoxy]ethanoic acid, Peptidyl-prolyl cis-trans isomerase FKBP5 | Authors: | Meyners, C, Knaup, F.H, Walz, C.M, Hausch, F. | Deposit date: | 2023-01-27 | Release date: | 2023-04-26 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Structure-Based Discovery of a New Selectivity-Enabling Motif for the FK506-Binding Protein 51. J.Med.Chem., 66, 2023
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8CKX
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8HCA
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![BU of 8hca by Molmil](/molmil-images/mine/8hca) | SARS-CoV-2 Omicron BA.1 spike trimer (6P) in complex with 3 YB13-292 Fabs (1 RBD up) | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Heavy chain of YB13-292 Fab, ... | Authors: | Liu, B, Gao, X, Chen, Q, Li, Z, Su, M, He, J, Xiong, X. | Deposit date: | 2022-11-01 | Release date: | 2023-01-25 | Last modified: | 2023-05-03 | Method: | ELECTRON MICROSCOPY (4.35 Å) | Cite: | Somatically hypermutated antibodies isolated from SARS-CoV-2 Delta infected patients cross-neutralize heterologous variants. Nat Commun, 14, 2023
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8CKY
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6F5T
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![BU of 6f5t by Molmil](/molmil-images/mine/6f5t) | Crystal Structure of KDM4D with tetrazole ligand GF057 | Descriptor: | 1,2-ETHANEDIOL, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, Lysine-specific demethylase 4D, ... | Authors: | Malecki, P.H, Link, A, Weiss, M.S, Heinemann, U. | Deposit date: | 2017-12-02 | Release date: | 2018-12-12 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.58 Å) | Cite: | Crystal Structure of KDM4D with tetrazole ligand To be published
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8C1N
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![BU of 8c1n by Molmil](/molmil-images/mine/8c1n) | |
8CCH
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![BU of 8cch by Molmil](/molmil-images/mine/8cch) | The Fk1 domain of FKBP51 in complex with 2-(3-((1R)-1-(((2S)-1-(2-cyclohexyl-2-(thiophen-2-yl)acetyl)piperidine-2-carbonyl)oxy)-3-(3,4-dimethoxyphenyl)propyl)phenoxy)acetic acid | Descriptor: | 2-[3-[(1~{R})-1-[(2~{S})-1-[(2~{S})-2-cyclohexyl-2-thiophen-2-yl-ethanoyl]piperidin-2-yl]carbonyloxy-3-(3,4-dimethoxyphenyl)propyl]phenoxy]ethanoic acid, Peptidyl-prolyl cis-trans isomerase FKBP5 | Authors: | Meyners, C, Knaup, F.H, Walz, C.M, Hausch, F. | Deposit date: | 2023-01-27 | Release date: | 2023-04-26 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (1.73 Å) | Cite: | Structure-Based Discovery of a New Selectivity-Enabling Motif for the FK506-Binding Protein 51. J.Med.Chem., 66, 2023
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4UU6
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![BU of 4uu6 by Molmil](/molmil-images/mine/4uu6) | CRYSTAL STRUCTURE OF THE PDZ DOMAIN OF PALS1 | Descriptor: | ACETATE ION, CHLORIDE ION, GLYCEROL, ... | Authors: | Ivanova, M.E, Purkiss, A.G, McDonald, N.Q. | Deposit date: | 2014-07-24 | Release date: | 2015-01-14 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Structures of the human Pals1 PDZ domain with and without ligand suggest gated access of Crb to the PDZ peptide-binding groove. Acta Crystallogr. D Biol. Crystallogr., 71, 2015
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8CJH
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![BU of 8cjh by Molmil](/molmil-images/mine/8cjh) | |