7MX7
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![BU of 7mx7 by Molmil](/molmil-images/mine/7mx7) | PRMT5:MEP50 complexed with inhibitor PF-06939999 | Descriptor: | (1S,2S,3S,5R)-3-{[6-(difluoromethyl)-5-fluoro-1,2,3,4-tetrahydroisoquinolin-8-yl]oxy}-5-(4-methyl-7H-pyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol, Methylosome protein 50, Protein arginine N-methyltransferase 5 | Authors: | McTigue, M, Deng, Y.L, Liu, W, Brooun, A. | Deposit date: | 2021-05-18 | Release date: | 2021-11-17 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.49 Å) | Cite: | SAM-Competitive PRMT5 Inhibitor PF-06939999 Demonstrates Antitumor Activity in Splicing Dysregulated NSCLC with Decreased Liability of Drug Resistance. Mol.Cancer Ther., 21, 2022
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2RB9
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![BU of 2rb9 by Molmil](/molmil-images/mine/2rb9) | Crystal structure of E.coli HypE | Descriptor: | HypE protein | Authors: | Asinas, A.E, Rangarajan, E.S, Min, T, Matte, A, Proteau, A, Munger, C, Cygler, M, Montreal-Kingston Bacterial Structural Genomics Initiative (BSGI) | Deposit date: | 2007-09-18 | Release date: | 2007-10-23 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Structure of [NiFe] hydrogenase maturation protein HypE from Escherichia coli and its interaction with HypF. J.Bacteriol., 190, 2008
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1WQ1
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![BU of 1wq1 by Molmil](/molmil-images/mine/1wq1) | RAS-RASGAP COMPLEX | Descriptor: | ALUMINUM FLUORIDE, GUANOSINE-5'-DIPHOSPHATE, H-RAS, ... | Authors: | Scheffzek, K, Ahmadian, M.R, Kabsch, W, Wiesmueller, L, Lautwein, A, Schmitz, F, Wittinghofer, A. | Deposit date: | 1997-07-03 | Release date: | 1998-07-15 | Last modified: | 2023-08-09 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | The Ras-RasGAP complex: structural basis for GTPase activation and its loss in oncogenic Ras mutants. Science, 277, 1997
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7MXA
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![BU of 7mxa by Molmil](/molmil-images/mine/7mxa) | PRMT5:MEP50 complexed with inhibitor PF-06855800 | Descriptor: | 7-[(5R)-5-C-(4-chloro-3-fluorophenyl)-beta-D-ribofuranosyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine, Methylosome protein 50, Protein arginine N-methyltransferase 5 | Authors: | McTigue, M, Deng, Y.L, Liu, W, Brooun, A. | Deposit date: | 2021-05-18 | Release date: | 2021-11-17 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.713 Å) | Cite: | SAM-Competitive PRMT5 Inhibitor PF-06939999 Demonstrates Antitumor Activity in Splicing Dysregulated NSCLC with Decreased Liability of Drug Resistance. Mol.Cancer Ther., 21, 2022
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7MXC
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![BU of 7mxc by Molmil](/molmil-images/mine/7mxc) | PRMT5:MEP50 complexed with adenosine | Descriptor: | ADENOSINE, Methylosome protein 50, Protein arginine N-methyltransferase 5 | Authors: | McTigue, M, Deng, Y.L, Liu, W, Brooun, A. | Deposit date: | 2021-05-18 | Release date: | 2021-11-17 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.41 Å) | Cite: | SAM-Competitive PRMT5 Inhibitor PF-06939999 Demonstrates Antitumor Activity in Splicing Dysregulated NSCLC with Decreased Liability of Drug Resistance. Mol.Cancer Ther., 21, 2022
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7MXG
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![BU of 7mxg by Molmil](/molmil-images/mine/7mxg) | PRMT5(M420T mutant):MEP50 complexed with inhibitor PF-06855800 | Descriptor: | 7-[(5R)-5-C-(4-chloro-3-fluorophenyl)-beta-D-ribofuranosyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine, Methylosome protein 50, Protein arginine N-methyltransferase 5 | Authors: | McTigue, M, Deng, Y.L, Liu, W, Brooun, A. | Deposit date: | 2021-05-19 | Release date: | 2021-11-17 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.395 Å) | Cite: | SAM-Competitive PRMT5 Inhibitor PF-06939999 Demonstrates Antitumor Activity in Splicing Dysregulated NSCLC with Decreased Liability of Drug Resistance. Mol.Cancer Ther., 21, 2022
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2M2J
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![BU of 2m2j by Molmil](/molmil-images/mine/2m2j) | Solution NMR structure of the N-terminal domain of STM1478 from Salmonella typhimurium LT2: Target STR147A of the Northeast Structural Genomics consortium (NESG), and APC101565 of the Midwest Center for Structural Genomics (MCSG). | Descriptor: | Putative periplasmic protein | Authors: | Houliston, S, Yee, A, Lemak, A, Garcia, M, Wu, B, Savchenko, A, Montelione, G.T, Arrowsmith, C, Northeast Structural Genomics Consortium (NESG), Midwest Center for Structural Genomics (MCSG) | Deposit date: | 2012-12-21 | Release date: | 2013-05-08 | Last modified: | 2024-05-15 | Method: | SOLUTION NMR | Cite: | Structural and Functional Characterization of DUF1471 Domains of Salmonella Proteins SrfN, YdgH/SssB, and YahO. Plos One, 9, 2014
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5REF
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![BU of 5ref by Molmil](/molmil-images/mine/5ref) | PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with Z24758179 | Descriptor: | 3C-like proteinase, DIMETHYL SULFOXIDE, methyl 3-(methylsulfonylamino)benzoate | Authors: | Fearon, D, Owen, C.D, Douangamath, A, Lukacik, P, Powell, A.J, Strain-Damerell, C.M, Resnick, E, Krojer, T, Gehrtz, P, Wild, C, Aimon, A, Brandao-Neto, J, Carbery, A, Dunnett, L, Skyner, R, Snee, M, London, N, Walsh, M.A, von Delft, F. | Deposit date: | 2020-03-15 | Release date: | 2020-03-25 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.61 Å) | Cite: | Crystallographic and electrophilic fragment screening of the SARS-CoV-2 main protease. Nat Commun, 11, 2020
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5RET
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![BU of 5ret by Molmil](/molmil-images/mine/5ret) | PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with PCM-0102269 | Descriptor: | 1-{4-[(3-chlorophenyl)methyl]piperazin-1-yl}ethan-1-one, 3C-like proteinase, DIMETHYL SULFOXIDE | Authors: | Fearon, D, Owen, C.D, Douangamath, A, Lukacik, P, Powell, A.J, Strain-Damerell, C.M, Resnick, E, Krojer, T, Gehrtz, P, Wild, C, Aimon, A, Brandao-Neto, J, Carbery, A, Dunnett, L, Skyner, R, Snee, M, London, N, Walsh, M.A, von Delft, F. | Deposit date: | 2020-03-15 | Release date: | 2020-03-25 | Last modified: | 2021-02-24 | Method: | X-RAY DIFFRACTION (1.68 Å) | Cite: | Crystallographic and electrophilic fragment screening of the SARS-CoV-2 main protease. Nat Commun, 11, 2020
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5RFC
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![BU of 5rfc by Molmil](/molmil-images/mine/5rfc) | PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with Z979145504 | Descriptor: | 3C-like proteinase, DIMETHYL SULFOXIDE, methyl (2-methyl-4-phenyl-1,3-thiazol-5-yl)carbamate | Authors: | Fearon, D, Owen, C.D, Douangamath, A, Lukacik, P, Powell, A.J, Strain-Damerell, C.M, Resnick, E, Krojer, T, Gehrtz, P, Wild, C, Aimon, A, Brandao-Neto, J, Carbery, A, Dunnett, L, Skyner, R, Snee, M, London, N, Walsh, M.A, von Delft, F. | Deposit date: | 2020-03-15 | Release date: | 2020-03-25 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.4 Å) | Cite: | Crystallographic and electrophilic fragment screening of the SARS-CoV-2 main protease. Nat Commun, 11, 2020
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5RFO
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![BU of 5rfo by Molmil](/molmil-images/mine/5rfo) | PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with PCM-0102972 | Descriptor: | 1-[4-(piperidine-1-carbonyl)piperidin-1-yl]ethan-1-one, 3C-like proteinase, DIMETHYL SULFOXIDE | Authors: | Fearon, D, Owen, C.D, Douangamath, A, Lukacik, P, Powell, A.J, Strain-Damerell, C.M, Resnick, E, Krojer, T, Gehrtz, P, Wild, C, Aimon, A, Brandao-Neto, J, Carbery, A, Dunnett, L, Skyner, R, Snee, M, London, N, Walsh, M.A, von Delft, F. | Deposit date: | 2020-03-15 | Release date: | 2020-03-25 | Last modified: | 2021-02-24 | Method: | X-RAY DIFFRACTION (1.83 Å) | Cite: | Crystallographic and electrophilic fragment screening of the SARS-CoV-2 main protease. Nat Commun, 11, 2020
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5RG3
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![BU of 5rg3 by Molmil](/molmil-images/mine/5rg3) | PanDDA analysis group deposition SARS-CoV-2 main protease fragment screen -- Crystal Structure of SARS-CoV-2 main protease in complex with NCL-00025412 | Descriptor: | 3C-like proteinase, DIMETHYL SULFOXIDE, N~2~-acetyl-N~1~-prop-2-en-1-yl-L-aspartamide | Authors: | Fearon, D, Owen, C.D, Douangamath, A, Lukacik, P, Powell, A.J, Strain-Damerell, C.M, Resnick, E, Krojer, T, Gehrtz, P, Wild, C, Aimon, A, Brandao-Neto, J, Carbery, A, Dunnett, L, Skyner, R, Snee, M, London, N, Walsh, M.A, von Delft, F. | Deposit date: | 2020-03-18 | Release date: | 2020-04-15 | Last modified: | 2021-02-24 | Method: | X-RAY DIFFRACTION (1.58 Å) | Cite: | Crystallographic and electrophilic fragment screening of the SARS-CoV-2 main protease. Nat Commun, 11, 2020
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4KUK
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![BU of 4kuk by Molmil](/molmil-images/mine/4kuk) | A superfast recovering full-length LOV protein from the marine phototrophic bacterium Dinoroseobacter shibae (Dark state) | Descriptor: | ACETIC ACID, RIBOFLAVIN, blue-light photoreceptor | Authors: | Circolone, F, Granzin, J, Stadler, A, Krauss, U, Drepper, T, Endres, S, Knieps-Gruenhagen, E, Wirtz, A, Willbold, D, Batra-Safferling, R, Jaeger, K.-E. | Deposit date: | 2013-05-22 | Release date: | 2014-11-26 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Structure and function of a short LOV protein from the marine phototrophic bacterium Dinoroseobacter shibae. BMC Microbiol, 15, 2015
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5RHB
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![BU of 5rhb by Molmil](/molmil-images/mine/5rhb) | PanDDA analysis group deposition SARS-CoV-2 main protease fragment screen -- Crystal Structure of SARS-CoV-2 main protease in complex with Cov_HetLib030 (Mpro-x2097) | Descriptor: | (E)-1-(pyrimidin-2-yl)methanimine, 3C-like proteinase, DIMETHYL SULFOXIDE | Authors: | Fearon, D, Owen, C.D, Douangamath, A, Lukacik, P, Powell, A.J, Strain-Damerell, C.M, Resnick, E, Krojer, T, Gehrtz, P, Wild, C, Aimon, A, Brandao-Neto, J, Carbery, A, Dunnett, L, Skyner, R, Snee, M, Keeley, A, Keseru, G.M, London, N, Walsh, M.A, von Delft, F. | Deposit date: | 2020-05-16 | Release date: | 2020-06-10 | Last modified: | 2021-02-24 | Method: | X-RAY DIFFRACTION (1.43 Å) | Cite: | Crystallographic and electrophilic fragment screening of the SARS-CoV-2 main protease. Nat Commun, 11, 2020
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6RPN
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![BU of 6rpn by Molmil](/molmil-images/mine/6rpn) | Structure of metallo beta lactamase VIM-2 with cyclic boronate APC308. | Descriptor: | (3~{R})-2,2-bis(oxidanyl)-3-(phenylmethylsulfanyl)-3,4-dihydro-1,2-benzoxaborinin-2-ium-8-carboxylic acid, (3~{S})-2,2-bis(oxidanyl)-3-(phenylmethylsulfanyl)-3,4-dihydro-1,2-benzoxaborinin-2-ium-8-carboxylic acid, Beta-lactamase VIM-2, ... | Authors: | Parkova, A, Lucic, A, Brem, J, McDonough, M.A, Langley, G.W, Schofield, C.J. | Deposit date: | 2019-05-14 | Release date: | 2020-03-25 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.409 Å) | Cite: | Broad Spectrum beta-Lactamase Inhibition by a Thioether Substituted Bicyclic Boronate. Acs Infect Dis., 6, 2020
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2BPM
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![BU of 2bpm by Molmil](/molmil-images/mine/2bpm) | STRUCTURE OF CDK2-CYCLIN A WITH PHA-630529 | Descriptor: | (2S)-N-[(3Z)-5-CYCLOPROPYL-3H-PYRAZOL-3-YLIDENE]-2-[4-(2-OXOIMIDAZOLIDIN-1-YL)PHENYL]PROPANAMIDE, CELL DIVISION PROTEIN KINASE 2, CYCLIN A2, ... | Authors: | Cameron, A, Fogliatto, G, Pevarello, P, Brasca, M.G, Orsini, P, Traquandi, G, Longo, A, Nesi, M, Orzi, F, Piutti, C, Sansonna, P, Varasi, M, Vulpetti, A, Roletto, F, Alzani, R, Ciomei, M, Albanese, C, Pastori, W, Marsiglio, A, Pesenti, E, Fiorentini, F, Bischoff, J.R, Mercurio, C. | Deposit date: | 2005-04-21 | Release date: | 2005-12-08 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | 3-Aminopyrazole Inhibitors of Cdk2-Cyclin a as Antitumor Agents. 2. Lead Optimization J.Med.Chem., 48, 2005
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2R9Q
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![BU of 2r9q by Molmil](/molmil-images/mine/2r9q) | Crystal structure of 2'-deoxycytidine 5'-triphosphate deaminase from Agrobacterium tumefaciens | Descriptor: | 2'-deoxycytidine 5'-triphosphate deaminase, Synthetic peptide 1, Synthetic peptide 2 | Authors: | Zhang, R, Dong, A, Xu, X, Savchenko, A, Edwards, A.M, Joachimiak, A, Midwest Center for Structural Genomics (MCSG) | Deposit date: | 2007-09-13 | Release date: | 2007-10-02 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | The crystal structure of 2'-deoxycytidine 5'-triphosphate deaminase from Agrobacterium tumefaciens. To be Published
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7PBE
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![BU of 7pbe by Molmil](/molmil-images/mine/7pbe) | Emergence of immune escape at dominant SARS-CoV-2 killer T-cell epitope | Descriptor: | Beta-2-microglobulin, DI(HYDROXYETHYL)ETHER, Human T-cell Receptor YLQ36, ... | Authors: | Rizkallah, P.J, Sewell, A.K, Wall, A, Fuller, A. | Deposit date: | 2021-08-02 | Release date: | 2022-04-27 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (3 Å) | Cite: | Emergence of immune escape at dominant SARS-CoV-2 killer T cell epitope. Cell, 185, 2022
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4BEL
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![BU of 4bel by Molmil](/molmil-images/mine/4bel) | BACE2 XAPERONE COMPLEX | Descriptor: | 2-[3-(2-HYDROXY-1,1-DIHYDROXYMETHYL-ETHYLAMINO)-PROPYLAMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, BETA-SECRETASE 2, CHLORIDE ION, ... | Authors: | Banner, D.W, Kuglstatter, A, Benz, J, Stihle, M, Ruf, A. | Deposit date: | 2013-03-11 | Release date: | 2013-05-29 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | Mapping the Conformational Space Accessible to Bace2 Using Surface Mutants and Co-Crystals with Fab-Fragments, Fynomers, and Xaperones Acta Crystallogr.,Sect.D, 69, 2013
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1B3Z
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![BU of 1b3z by Molmil](/molmil-images/mine/1b3z) | XYLANASE FROM PENICILLIUM SIMPLICISSIMUM, COMPLEX WITH XYLOPENTAOSE | Descriptor: | PROTEIN (XYLANASE), beta-D-xylopyranose, beta-D-xylopyranose-(1-4)-alpha-D-xylopyranose, ... | Authors: | Schmidt, A, Kratky, C. | Deposit date: | 1998-12-15 | Release date: | 1999-04-06 | Last modified: | 2023-08-09 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Xylan binding subsite mapping in the xylanase from Penicillium simplicissimum using xylooligosaccharides as cryo-protectant. Biochemistry, 38, 1999
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2REK
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![BU of 2rek by Molmil](/molmil-images/mine/2rek) | Crystal structure of tetR-family transcriptional regulator | Descriptor: | ACETATE ION, Putative tetR-family transcriptional regulator | Authors: | Dong, A, Xu, X, Gu, J, Edwards, A.M, Joachimiak, A, Savchenko, A, Midwest Center for Structural Genomics (MCSG) | Deposit date: | 2007-09-26 | Release date: | 2007-10-09 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (1.86 Å) | Cite: | Crystal structure of tetR-family transcriptional regulator. To be Published
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4G3N
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![BU of 4g3n by Molmil](/molmil-images/mine/4g3n) | Mycobacterium tuberculosis gyrase type IIA topoisomerase C-terminal domain at 1.4 A resolution | Descriptor: | DNA gyrase subunit A | Authors: | Darmon, A, Piton, J, Petrella, S, Aubry, A, Mayer, C. | Deposit date: | 2012-07-15 | Release date: | 2013-08-07 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (1.4 Å) | Cite: | Mycobacterium tuberculosis DNA gyrase possesses two functional GyrA-boxes. Biochem.J., 455, 2013
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4Q3K
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![BU of 4q3k by Molmil](/molmil-images/mine/4q3k) | Crystal structure of MGS-M1, an alpha/beta hydrolase enzyme from a Medee basin deep-sea metagenome library | Descriptor: | CHLORIDE ION, FLUORIDE ION, MGS-M1, ... | Authors: | Stogios, P.J, Xu, X, Cui, H, Alcaide, M, Ferrer, M, Savchenko, A. | Deposit date: | 2014-04-11 | Release date: | 2015-02-25 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.57 Å) | Cite: | Pressure adaptation is linked to thermal adaptation in salt-saturated marine habitats. Environ Microbiol, 17, 2015
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6ES4
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![BU of 6es4 by Molmil](/molmil-images/mine/6es4) | A cryptic RNA-binding domain mediates Syncrip recognition and exosomal partitioning of miRNA targets | Descriptor: | 1,2-ETHANEDIOL, SULFATE ION, Syncrip, ... | Authors: | Hobor, F, Dallmann, A, Ball, N.J, Cicchini, C, Battistelli, C, Ogrodowicz, R.W, Christodoulou, E, Martin, S.R, Castello, A, Tripodi, M, Taylor, I.A, Ramos, A. | Deposit date: | 2017-10-19 | Release date: | 2018-03-07 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | A cryptic RNA-binding domain mediates Syncrip recognition and exosomal partitioning of miRNA targets. Nat Commun, 9, 2018
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1BGS
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![BU of 1bgs by Molmil](/molmil-images/mine/1bgs) | RECOGNITION BETWEEN A BACTERIAL RIBONUCLEASE, BARNASE, AND ITS NATURAL INHIBITOR, BARSTAR | Descriptor: | BARNASE, BARSTAR | Authors: | Guillet, V, Lapthorn, A, Mauguen, Y. | Deposit date: | 1993-11-02 | Release date: | 1994-04-30 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Recognition between a bacterial ribonuclease, barnase, and its natural inhibitor, barstar. Structure, 1, 1993
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