5N0L
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![BU of 5n0l by Molmil](/molmil-images/mine/5n0l) | The structure of the cofactor binding GAF domain of the nutrient sensor CodY from Clostridium difficile | Descriptor: | GTP-sensing transcriptional pleiotropic repressor CodY, ISOLEUCINE | Authors: | Levdikov, V.M, Blagova, E.V, Wilkinson, A.J, Sonenshein, A.L. | Deposit date: | 2017-02-03 | Release date: | 2018-02-14 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.68 Å) | Cite: | Impact of CodY protein on metabolism, sporulation and virulence in Clostridioides difficile ribotype 027. Plos One, 14, 2019
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5KGV
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8TA2
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![BU of 8ta2 by Molmil](/molmil-images/mine/8ta2) | Cryo-EM structure of the human CLC-2 chloride channel transmembrane domain with bound inhibitor AK-42 | Descriptor: | 2-[[2,6-bis(chloranyl)-3-phenylmethoxy-phenyl]amino]pyridine-3-carboxylic acid, CHLORIDE ION, Chloride channel protein 2 | Authors: | Xu, M, Neelands, T, Powers, A.S, Liu, Y, Miller, S, Pintilie, G, Du Bois, J, Dror, R.O, Chiu, W, Maduke, M. | Deposit date: | 2023-06-26 | Release date: | 2024-01-31 | Last modified: | 2024-02-28 | Method: | ELECTRON MICROSCOPY (2.74 Å) | Cite: | CryoEM structures of the human CLC-2 voltage-gated chloride channel reveal a ball-and-chain gating mechanism. Elife, 12, 2024
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6QSW
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![BU of 6qsw by Molmil](/molmil-images/mine/6qsw) | Complement factor B protease domain in complex with the reversible inhibitor N-(2-bromo-4-methylnaphthalen-1-yl)-4,5-dihydro-1H-imidazol-2-amine. | Descriptor: | Complement factor B, SULFATE ION, ~{N}-(2-bromanyl-4-methyl-naphthalen-1-yl)-4,5-dihydro-1~{H}-imidazol-2-amine | Authors: | Adams, C.M, Sellner, H, Ehara, T, Mac Sweeney, A, Crowley, M, Anderson, K, Karki, R, Mainolfi, N, Valeur, E, Sirockin, F, Gerhartz, B, Erbel, P, Hughes, N, Smith, T.M, Cumin, F, Argikar, U, Mogi, M, Sedrani, R, Wiesmann, C, Jaffee, B, Maibaum, J, Flohr, S, Harrison, R, Eder, J. | Deposit date: | 2019-02-22 | Release date: | 2019-03-27 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.64 Å) | Cite: | Small-molecule factor B inhibitor for the treatment of complement-mediated diseases. Proc.Natl.Acad.Sci.USA, 116, 2019
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8UDU
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![BU of 8udu by Molmil](/molmil-images/mine/8udu) | The X-RAY co-crystal structure of human FGFR3 and Compound 17 | Descriptor: | 3-[(6-chloro-1-cyclopropyl-1H-benzimidazol-5-yl)ethynyl]-1-[(3S,5S)-5-(methoxymethyl)-1-(prop-2-enoyl)pyrrolidin-3-yl]-5-(methylamino)-1H-pyrazole-4-carboxamide, CHLORIDE ION, Fibroblast growth factor receptor 3 | Authors: | Tyhonas, J.S, Arnold, L.D, Cox, J, Franovic, A, Gardiner, E, Grandinetti, K, Kania, R, Kanouni, T, Lardy, M, Li, C, Martin, E.S, Miller, N, Mohan, A, Murphy, E.A, Perez, M, Soroceanu, L, Timple, N, Uryu, S, Womble, S, Kaldor, S.W. | Deposit date: | 2023-09-29 | Release date: | 2024-02-07 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (1.737 Å) | Cite: | Discovery of KIN-3248, An Irreversible, Next Generation FGFR Inhibitor for the Treatment of Advanced Tumors Harboring FGFR2 and/or FGFR3 Gene Alterations. J.Med.Chem., 67, 2024
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5K39
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![BU of 5k39 by Molmil](/molmil-images/mine/5k39) | THE TYPE II COHESIN DOCKERIN COMPLEX FROM CLOSTRIDIUM THERMOCELLUM | Descriptor: | CALCIUM ION, Cellulosome anchoring protein cohesin region, Dockerin module from a protein of unknown function | Authors: | Viegas, A, Pinheiro, B, Bras, J.L.A, Romao, M.J, Alves, V, Carvalho, A.L, Fontes, C.M.G.A. | Deposit date: | 2016-05-19 | Release date: | 2017-03-29 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.98 Å) | Cite: | Diverse specificity of cellulosome attachment to the bacterial cell surface. Sci Rep, 6, 2016
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8THE
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![BU of 8the by Molmil](/molmil-images/mine/8the) | Cryo-EM structure of Pseudomonas aeruginosa TonB-dependent transporter PhuR in complex with synthetic antibody and heme | Descriptor: | (2~{R},4~{R},5~{S},6~{S})-6-[(1~{R})-1,2-bis(oxidanyl)ethyl]-2-[[(2~{R},3~{S},4~{S},5~{R},6~{S})-5-[[(3~{R})-3-dodecanoyloxytetradecanoyl]amino]-6-[[(2~{R},3~{R},4~{R},5~{S},6~{S})-3-oxidanyl-5-[[(3~{R})-3-oxidanyltetradecanoyl]amino]-4-[(3~{R})-3-oxidanyltetradecanoyl]oxy-6-phosphonooxy-oxan-2-yl]methoxy]-3-phosphonooxy-4-[(3~{S})-3-tetradecanoyloxytetradecanoyl]oxy-oxan-2-yl]methoxy]-4,5-bis(oxidanyl)oxane-2-carboxylic acid, Heme/hemoglobin uptake outer membrane receptor PhuR, PROTOPORPHYRIN IX CONTAINING FE, ... | Authors: | Knejski, P, Erramilli, S.K, Kossiakoff, A.A. | Deposit date: | 2023-07-15 | Release date: | 2024-01-31 | Last modified: | 2024-04-17 | Method: | ELECTRON MICROSCOPY (2.5 Å) | Cite: | Chaperone-assisted cryo-EM structure of P. aeruginosa PhuR reveals molecular basis for heme binding. Structure, 32, 2024
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6G24
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![BU of 6g24 by Molmil](/molmil-images/mine/6g24) | X-ray structure of NSD3-PWWP1 in complex with compound 3 | Descriptor: | 2-[(~{E})-2-thiophen-2-ylethenyl]benzoic acid, Histone-lysine N-methyltransferase NSD3 | Authors: | Boettcher, J, Muellauer, B.J, Weiss-Puxbaum, A, Zoephel, A. | Deposit date: | 2018-03-22 | Release date: | 2019-06-26 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Fragment-based discovery of a chemical probe for the PWWP1 domain of NSD3. Nat.Chem.Biol., 15, 2019
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6G2C
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![BU of 6g2c by Molmil](/molmil-images/mine/6g2c) | X-ray structure of NSD3-PWWP1 in complex with compound 9 | Descriptor: | 3,5-dimethyl-4-(1-methyl-5-pyridin-4-yl-imidazol-4-yl)-1,2-oxazole, Histone-lysine N-methyltransferase NSD3 | Authors: | Boettcher, J, Muellauer, B.J, Weiss-Puxbaum, A, Zoephel, A. | Deposit date: | 2018-03-22 | Release date: | 2019-06-26 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.76 Å) | Cite: | Fragment-based discovery of a chemical probe for the PWWP1 domain of NSD3. Nat.Chem.Biol., 15, 2019
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7SS8
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![BU of 7ss8 by Molmil](/molmil-images/mine/7ss8) | Human P300 complexed with a proline-based inhibitor | Descriptor: | 1,2-ETHANEDIOL, 1-[1-(4-chlorophenyl)cyclopentane-1-carbonyl]-N-{[3-(methylcarbamoyl)phenyl]methyl}-D-prolinamide, Histone acetyltransferase p300, ... | Authors: | Shewchuk, L.M, Reid, R.A. | Deposit date: | 2021-11-10 | Release date: | 2022-11-09 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.15 Å) | Cite: | Discovery of Proline-Based p300/CBP Inhibitors Using DNA-Encoded Library Technology in Combination with High-Throughput Screening. J.Med.Chem., 65, 2022
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4YIC
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![BU of 4yic by Molmil](/molmil-images/mine/4yic) | CRYSTAL STRUCTURE OF A TRAP TRANSPORTER SOLUTE BINDING PROTEIN (IPR025997) FROM BORDETELLA BRONCHISEPTICA RB50 (BB0280, TARGET EFI-500035) WITH BOUND PICOLINIC ACID | Descriptor: | ACETATE ION, CALCIUM ION, IMIDAZOLE, ... | Authors: | Vetting, M.W, Al Obaidi, N.F, Toro, R, Morisco, L.L, Benach, J, Koss, J, Wasserman, S.R, Attonito, J.D, Scott Glenn, A, Chamala, S, Chowdhury, S, Lafleur, J, Love, J, Seidel, R.D, Whalen, K.L, Gerlt, J.A, Almo, S.C, Enzyme Function Initiative (EFI) | Deposit date: | 2015-03-01 | Release date: | 2015-04-01 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | CRYSTAL STRUCTURE OF A TRAP TRANSPORTER SOLUTE BINDING PROTEIN (IPR025997) FROM BORDETELLA BRONCHISEPTICA RB50 (BB0280, TARGET EFI-500035) WITH BOUND PICOLINIC ACID To be published
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5N29
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8A56
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![BU of 8a56 by Molmil](/molmil-images/mine/8a56) | Coenzyme A-persulfide reductase (CoAPR) from Enterococcus faecalis | Descriptor: | 1,2-ETHANEDIOL, 3'-PHOSPHATE-ADENOSINE-5'-DIPHOSPHATE, Coenzyme A-persulfide reductase, ... | Authors: | Costa, S.S, Walsh, B.J, Giedroc, D.P, Brito, J.A. | Deposit date: | 2022-06-14 | Release date: | 2022-09-14 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.05 Å) | Cite: | Metabolic and Structural Insights into Hydrogen Sulfide Mis-Regulation in Enterococcus faecalis. Antioxidants, 11, 2022
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7BU8
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![BU of 7bu8 by Molmil](/molmil-images/mine/7bu8) | Cryo-EM structure of zika virus complexed with Fab SIgN-3C at pH 6.5 | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Genome polyprotein, SIgN-3C Fab heavy chain, ... | Authors: | Zhang, S, Chew, S.V, Lim, X.N, Ng, T.S, Kostyuchenko, V.A, Lok, S.M. | Deposit date: | 2020-04-05 | Release date: | 2020-05-13 | Last modified: | 2020-07-29 | Method: | ELECTRON MICROSCOPY (3.8 Å) | Cite: | A Human Antibody Neutralizes Different Flaviviruses by Using Different Mechanisms. Cell Rep, 31, 2020
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8UDT
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![BU of 8udt by Molmil](/molmil-images/mine/8udt) | The X-RAY co-crystal structure of human FGFR3 and KIN-3248 | Descriptor: | 3-[(1-cyclopropyl-4,6-difluoro-1H-benzimidazol-5-yl)ethynyl]-1-[(3R,5R)-5-(methoxymethyl)-1-propanoylpyrrolidin-3-yl]-5-(methylamino)-1H-pyrazole-4-carboxamide, D-MALATE, Fibroblast growth factor receptor 3 | Authors: | Tyhonas, J.S, Arnold, L.D, Cox, J, Franovic, A, Gardiner, E, Grandinetti, K, Kania, R, Kanouni, T, Lardy, M, Li, C, Martin, E.S, Miller, N, Mohan, A, Murphy, E.A, Perez, M, Soroceanu, L, Timple, N, Uryu, S, Womble, S, Kaldor, S.W. | Deposit date: | 2023-09-29 | Release date: | 2024-02-07 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (2.829 Å) | Cite: | Discovery of KIN-3248, An Irreversible, Next Generation FGFR Inhibitor for the Treatment of Advanced Tumors Harboring FGFR2 and/or FGFR3 Gene Alterations. J.Med.Chem., 67, 2024
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5N30
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![BU of 5n30 by Molmil](/molmil-images/mine/5n30) | Crystal structure of the V72I mutant of the mouse alpha-Dystroglycan N-terminal region | Descriptor: | 1,2-ETHANEDIOL, DI(HYDROXYETHYL)ETHER, Dystroglycan | Authors: | Cassetta, A, Covaceuszach, S, Brancaccio, A, Sciandra, F, Bozzi, M, Bigotti, M.G, Konarev, P.V. | Deposit date: | 2017-02-08 | Release date: | 2017-11-01 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | The effect of the pathological V72I, D109N and T190M missense mutations on the molecular structure of alpha-dystroglycan. PLoS ONE, 12, 2017
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5N5M
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6QYP
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![BU of 6qyp by Molmil](/molmil-images/mine/6qyp) | Structure of Mcl-1 in complex with compound 13 | Descriptor: | (2~{R})-2-[5-[3-chloranyl-2-methyl-5-(4-methylpiperazin-1-yl)-4-oxidanyl-phenyl]-6-ethyl-thieno[2,3-d]pyrimidin-4-yl]oxy-3-phenyl-propanoic acid, Induced myeloid leukemia cell differentiation protein Mcl-1 | Authors: | Dokurno, P, Szlavik, Z, Ondi, L, Csekei, M, Paczal, A, Szabo, Z.B, Radics, G, Murray, J, Davidson, J, Chen, I, Davis, B, Hubbard, R.E, Pedder, C, Surgenor, A.E, Smith, J, Robertson, A, LeToumelin-Braizat, G, Cauquil, N, Zarka, M, Demarles, D, Perron-Sierra, F, Geneste, O, Kotschy, A. | Deposit date: | 2019-03-09 | Release date: | 2019-08-07 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Structure-Guided Discovery of a Selective Mcl-1 Inhibitor with Cellular Activity. J.Med.Chem., 62, 2019
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6QZ5
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![BU of 6qz5 by Molmil](/molmil-images/mine/6qz5) | Structure of Mcl-1 in complex with compound 8a | Descriptor: | (2~{R})-2-[[6-ethyl-5-(1~{H}-indol-4-yl)thieno[2,3-d]pyrimidin-4-yl]amino]-3-phenyl-propanoic acid, Induced myeloid leukemia cell differentiation protein Mcl-1 | Authors: | Dokurno, P, Szlavik, Z, Ondi, L, Csekei, M, Paczal, A, Szabo, Z.B, Radics, G, Murray, J, Davidson, J, Chen, I, Davis, B, Hubbard, R.E, Pedder, C, Surgenor, A.E, Smith, J, Robertson, A, LeToumelin-Braizat, G, Cauquil, N, Zarka, M, Demarles, D, Perron-Sierra, F, Geneste, O, Kotschy, A. | Deposit date: | 2019-03-11 | Release date: | 2019-08-07 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Structure-Guided Discovery of a Selective Mcl-1 Inhibitor with Cellular Activity. J.Med.Chem., 62, 2019
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7SVU
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![BU of 7svu by Molmil](/molmil-images/mine/7svu) | TnsBctd-TnsC-TniQ complex | Descriptor: | ADENOSINE-5'-TRIPHOSPHATE, DNA (28-MER), DNA (29-MER), ... | Authors: | Park, J, Tsai, A.W.T, Kellogg, E.H. | Deposit date: | 2021-11-19 | Release date: | 2022-11-23 | Last modified: | 2024-06-05 | Method: | ELECTRON MICROSCOPY (3.5 Å) | Cite: | Structures of the holo CRISPR RNA-guided transposon integration complex Nature, 613, 2023
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8D5H
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![BU of 8d5h by Molmil](/molmil-images/mine/8d5h) | Crystal structure of dihydropteroate synthase (folP-SMZ_B27) from soil uncultured bacterium in complex with 6-hydroxymethyl-7,8-dihydropterin | Descriptor: | 6-HYDROXYMETHYLPTERIN, CHLORIDE ION, DI(HYDROXYETHYL)ETHER, ... | Authors: | Stogios, P.J, Skarina, T, Osipiuk, J, Di Leo, R, Savchenko, A, Joachimiak, A, Satchell, K.J.F, Center for Structural Genomics of Infectious Diseases (CSGID) | Deposit date: | 2022-06-04 | Release date: | 2022-06-15 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.72 Å) | Cite: | Crystal structure of dihydropteroate synthase (folP-SMZ_B27) from soil uncultured bacterium in complex with 6-hydroxymethyl-7,8-dihydropterin To Be Published
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6VB7
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6G0V
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![BU of 6g0v by Molmil](/molmil-images/mine/6g0v) | Human Galectin-3 in complex with a TF tumor-associated antigen mimetic | Descriptor: | (3~{R},5~{R},6~{S},7~{S},8~{R},13~{S})-5-(hydroxymethyl)-7-[(2~{S},3~{R},4~{S},5~{R},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-6-oxidanyl-11-oxidanylidene-2,4-dioxa-9-thia-12-azatricyclo[8.4.0.0^{3,8}]tetradec-1(10)-ene-13-carboxylic acid, CHLORIDE ION, Galectin-3 | Authors: | Trovao, F.G, Santarsia, S, Carvalho, A.L. | Deposit date: | 2018-03-19 | Release date: | 2018-08-22 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.09 Å) | Cite: | Molecular Recognition of a Thomsen-Friedenreich Antigen Mimetic Targeting Human Galectin-3. ChemMedChem, 13, 2018
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7SQP
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8TA6
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![BU of 8ta6 by Molmil](/molmil-images/mine/8ta6) | Cryo-EM structure of the human CLC-2 chloride channel C-terminal domain | Descriptor: | Chloride channel protein 2 | Authors: | Xu, M, Neelands, T, Powers, A.S, Liu, Y, Miller, S, Pintilie, G, Du Bois, J, Dror, R.O, Chiu, W, Maduke, M. | Deposit date: | 2023-06-26 | Release date: | 2024-01-31 | Last modified: | 2024-02-28 | Method: | ELECTRON MICROSCOPY (4.03 Å) | Cite: | CryoEM structures of the human CLC-2 voltage-gated chloride channel reveal a ball-and-chain gating mechanism. Elife, 12, 2024
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