6BPM
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![BU of 6bpm by Molmil](/molmil-images/mine/6bpm) | The crystal structure of the Ferric-Catecholate import receptor Fiu from K12 E. coli: Closed form (C21) | 分子名称: | (20S)-2,5,8,11,14,17-HEXAMETHYL-3,6,9,12,15,18-HEXAOXAHENICOSANE-1,20-DIOL, Catecholate siderophore receptor Fiu, octyl beta-D-glucopyranoside | 著者 | Grinter, R. | 登録日 | 2017-11-23 | 公開日 | 2018-11-28 | 最終更新日 | 2023-10-04 | 実験手法 | X-RAY DIFFRACTION (2.5 Å) | 主引用文献 | The structure of the bacterial iron-catecholate transporter Fiu suggests that it imports substrates via a two-step mechanism. J.Biol.Chem., 2019
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7RFZ
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![BU of 7rfz by Molmil](/molmil-images/mine/7rfz) | Importin alpha 2 in complex with MERS ORF4B NLS peptide | 分子名称: | Importin subunit alpha-1, ORF4b | 著者 | Munasinghe, T.S, Tsimbalyuk, S, Roby, J.A, Aragao, D, Forwood, J.K. | 登録日 | 2021-07-14 | 公開日 | 2021-07-28 | 最終更新日 | 2023-10-25 | 実験手法 | X-RAY DIFFRACTION (1.95 Å) | 主引用文献 | MERS-CoV ORF4b employs an unusual binding mechanism to target IMP alpha and block innate immunity. Nat Commun, 13, 2022
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5G0V
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![BU of 5g0v by Molmil](/molmil-images/mine/5g0v) | InhA in complex with a DNA encoded library hit | 分子名称: | ENOYL-ACYL CARRIER PROTEIN REDUCTASE, MAGNESIUM ION, N-[2-(methylamino)-2-oxidanylidene-ethyl]-2-(4-pyrazol-1-ylphenyl)-N-(1-pyridin-2-ylpiperidin-4-yl)ethanamide, ... | 著者 | Read, J.A, Breed, J. | 登録日 | 2016-03-22 | 公開日 | 2016-11-30 | 最終更新日 | 2024-01-10 | 実験手法 | X-RAY DIFFRACTION (1.79 Å) | 主引用文献 | Discovery of Cofactor-Specific, Bactericidal Mycobacterium Tuberculosis Inha Inhibitors Using DNA-Encoded Library Technology Proc.Natl.Acad.Sci.USA, 113, 2016
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6HPO
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6BNJ
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![BU of 6bnj by Molmil](/molmil-images/mine/6bnj) | Human hypoxanthine guanine phosphoribosyltransferase in complex with [3R,4R]-4-guanin-9-yl-3-((R)-2-hydroxy-2-phosphonoethyl)oxy-1-N-(phosphonopropionyl)pyrrolidine | 分子名称: | (3-{(3R,4R)-3-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)-4-[(2R)-2-hydroxy-2-phosphonoethoxy]pyrrolidin-1-yl}-3-oxopropy l)phosphonic acid, Hypoxanthine-guanine phosphoribosyltransferase, MAGNESIUM ION | 著者 | Keough, D.T, Rejman, D, Guddat, L.W. | 登録日 | 2017-11-16 | 公開日 | 2017-12-06 | 最終更新日 | 2024-03-13 | 実験手法 | X-RAY DIFFRACTION (1.909 Å) | 主引用文献 | Design of Plasmodium vivax Hypoxanthine-Guanine Phosphoribosyltransferase Inhibitors as Potential Antimalarial Therapeutics. ACS Chem. Biol., 13, 2018
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5FNJ
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![BU of 5fnj by Molmil](/molmil-images/mine/5fnj) | Native state mass spectrometry, surface plasmon resonance and X-ray crystallography correlate strongly as a fragment screening combination | 分子名称: | 2-(4-ethoxyphenyl)ethanoic acid, CARBONIC ANHYDRASE 2, CHLORIDE ION, ... | 著者 | Woods, L.A, Dolezal, O, Ren, B, Ryan, J.H, Peat, T.S, Poulsen, S.A. | 登録日 | 2015-11-15 | 公開日 | 2016-03-02 | 最終更新日 | 2024-01-10 | 実験手法 | X-RAY DIFFRACTION (1.67 Å) | 主引用文献 | Native State Mass Spectrometry, Surface Plasmon Resonance and X-Ray Crystallography Correlate Strongly as a Fragment Screening Combination. J.Med.Chem., 59, 2016
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6HPW
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![BU of 6hpw by Molmil](/molmil-images/mine/6hpw) | Crystal structure of ENL (MLLT1) in complex with compound 20 | 分子名称: | 1,2-ETHANEDIOL, 3-iodanyl-4-methyl-~{N}-[2-(piperidin-1-ylmethyl)-3~{H}-benzimidazol-5-yl]benzamide, Protein ENL | 著者 | Heidenreich, D, Chaikuad, A, Moustakim, M, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Brennan, P.E, Knapp, S, Structural Genomics Consortium (SGC) | 登録日 | 2018-09-22 | 公開日 | 2018-11-28 | 最終更新日 | 2024-01-24 | 実験手法 | X-RAY DIFFRACTION (1.9 Å) | 主引用文献 | Structure-Based Approach toward Identification of Inhibitory Fragments for Eleven-Nineteen-Leukemia Protein (ENL). J.Med.Chem., 61, 2018
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8TT1
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6HQ0
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![BU of 6hq0 by Molmil](/molmil-images/mine/6hq0) | Crystal structure of ENL (MLLT1), apo form | 分子名称: | 1,2-ETHANEDIOL, Protein ENL | 著者 | Heidenreich, D, Chaikuad, A, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Knapp, S, Structural Genomics Consortium (SGC) | 登録日 | 2018-09-22 | 公開日 | 2018-11-28 | 最終更新日 | 2024-01-24 | 実験手法 | X-RAY DIFFRACTION (1.81 Å) | 主引用文献 | Structure-Based Approach toward Identification of Inhibitory Fragments for Eleven-Nineteen-Leukemia Protein (ENL). J.Med.Chem., 61, 2018
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6BQP
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![BU of 6bqp by Molmil](/molmil-images/mine/6bqp) | Crystal Structure of the Human CAMKK2B in complex with Crenolanib | 分子名称: | 1,2-ETHANEDIOL, 1-(2-{5-[(3-Methyloxetan-3-yl)methoxy]-1H-benzimidazol-1-yl}quinolin-8-yl)piperidin-4-amine, Calcium/calmodulin-dependent protein kinase kinase 2 | 著者 | Counago, R.M, de Souza, G.P, dos Reis, C.V, Ramos, P.Z, Drewry, D, Massirer, K.B, Arruda, P, Edwards, A.M, Elkins, J.M, Structural Genomics Consortium (SGC) | 登録日 | 2017-11-28 | 公開日 | 2017-12-13 | 最終更新日 | 2023-10-04 | 実験手法 | X-RAY DIFFRACTION (1.95 Å) | 主引用文献 | Crystal Structure of the Human CAMKK2B in complex with Crenolanib To Be Published
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6QPO
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6QO4
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![BU of 6qo4 by Molmil](/molmil-images/mine/6qo4) | Crystal structure of TrmD, a tRNA-(N1G37) methyltransferase, from Mycobacterium abscessus in complex with Fragment 3 (2-(5-Isoxazolyl) phenol) | 分子名称: | 2-(1,2-oxazol-5-yl)phenol, tRNA (guanine-N(1)-)-methyltransferase | 著者 | Thomas, S.E, Whitehouse, A.J, Coyne, A.G, Abell, C, Mendes, V, Blundell, T.L. | 登録日 | 2019-02-12 | 公開日 | 2020-03-04 | 最終更新日 | 2024-01-24 | 実験手法 | X-RAY DIFFRACTION (1.78 Å) | 主引用文献 | Fragment-based discovery of a new class of inhibitors targeting mycobacterial tRNA modification. Nucleic Acids Res., 48, 2020
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6HWO
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![BU of 6hwo by Molmil](/molmil-images/mine/6hwo) | Crystal structure of human phosphodiesterase 4D2 catalytic domain with inhibitor NPD-1335 | 分子名称: | 1,2-ETHANEDIOL, 3-[5-[(4aR,8aS)-4-OXIDANYLIDENE-3-PROPAN-2-YL-4a,5,8,8a-TETRAHYDROPHTHALAZIN-1-YL]-2-METHOXY-PHENYL]-N-(PHENYLMETHYL)PROP-2-YNAMIDE, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, ... | 著者 | Singh, A.K, Brown, D.G. | 登録日 | 2018-10-12 | 公開日 | 2019-07-24 | 最終更新日 | 2024-01-24 | 実験手法 | X-RAY DIFFRACTION (1.99 Å) | 主引用文献 | Alkynamide phthalazinones as a new class of TbrPDEB1 inhibitors (Part 2). Bioorg.Med.Chem., 27, 2019
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6HSQ
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8BI9
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![BU of 8bi9 by Molmil](/molmil-images/mine/8bi9) | Structure of a cyclic beta-hairpin peptide derived from neuronal nitric oxide synthase (T112W/T116E variant) | 分子名称: | Nitric oxide synthase, brain, TERTIARY-BUTYL ALCOHOL | 著者 | Balboa, J.R, Ostergaard, S, Stromgaard, K, Knapp, S, Joerger, A.C, Structural Genomics Consortium (SGC) | 登録日 | 2022-11-01 | 公開日 | 2022-12-21 | 最終更新日 | 2024-02-07 | 実験手法 | X-RAY DIFFRACTION (1.44 Å) | 主引用文献 | Development of a Potent Cyclic Peptide Inhibitor of the nNOS/PSD-95 Interaction. J.Med.Chem., 66, 2023
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6HT0
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![BU of 6ht0 by Molmil](/molmil-images/mine/6ht0) | Crystal structure of MLLT1 (ENL) YEATS domain in complexed with compound 94 | 分子名称: | 1,2-ETHANEDIOL, 1-cyclopropyl-~{N}-[2-[[(2~{S})-2-methylpyrrolidin-1-yl]methyl]-3~{H}-benzimidazol-5-yl]indazole-5-carboxamide, Protein ENL, ... | 著者 | Heidenreich, D, Chaikuad, A, Moustakim, M, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Fedorov, O, Brennan, P.E, Knapp, S, Structural Genomics Consortium (SGC) | 登録日 | 2018-10-02 | 公開日 | 2018-10-17 | 最終更新日 | 2024-01-24 | 実験手法 | X-RAY DIFFRACTION (1.8 Å) | 主引用文献 | Discovery of an MLLT1/3 YEATS Domain Chemical Probe. Angew. Chem. Int. Ed. Engl., 57, 2018
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6G36
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![BU of 6g36 by Molmil](/molmil-images/mine/6g36) | Crystal structure of haspin in complex with 5-chlorotubercidin | 分子名称: | 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, 5-chlorotubercidin, COBALT (II) ION, ... | 著者 | Heroven, C, Chaikuad, A, Bountra, C, Arrowsmith, C.H, Edwards, A.M, Knapp, S, Structural Genomics Consortium (SGC) | 登録日 | 2018-03-24 | 公開日 | 2018-04-18 | 最終更新日 | 2024-01-17 | 実験手法 | X-RAY DIFFRACTION (1.46 Å) | 主引用文献 | Halogen-Aromatic pi Interactions Modulate Inhibitor Residence Times. Angew. Chem. Int. Ed. Engl., 57, 2018
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5VL5
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![BU of 5vl5 by Molmil](/molmil-images/mine/5vl5) | Coordination Chemistry within a Protein Host: Regulation of the Secondary Coordination Sphere | 分子名称: | COPPER (II) ION, Streptavidin, [N-(3-{bis[2-(pyridin-2-yl-kappaN)ethyl]amino-kappaN}propyl)-5-(2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl)pentanamide](azido)(hydroxy)copper | 著者 | Mann, S.I, Heinisch, T, Ward, T.R, Borovik, A.S. | 登録日 | 2017-04-24 | 公開日 | 2018-04-18 | 最終更新日 | 2024-03-13 | 実験手法 | X-RAY DIFFRACTION (1.46 Å) | 主引用文献 | Coordination chemistry within a protein host: regulation of the secondary coordination sphere. Chem. Commun. (Camb.), 54, 2018
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6QQ0
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![BU of 6qq0 by Molmil](/molmil-images/mine/6qq0) | Crystal structure of nitrite bound Y323E mutant of haem-Cu containing nitrite reductase from Ralstonia pickettii | 分子名称: | COPPER (II) ION, Copper-containing nitrite reductase, GLYCEROL, ... | 著者 | Antonyuk, S.V, Shenoy, R.T, Hedison, T.M, Eady, R.R, Hasnain, S.S, Scrutton, N.S. | 登録日 | 2019-02-16 | 公開日 | 2019-11-06 | 最終更新日 | 2020-02-26 | 実験手法 | X-RAY DIFFRACTION (1.4 Å) | 主引用文献 | Unexpected Roles of a Tether Harboring a Tyrosine Gatekeeper Residue in Modular Nitrite Reductase Catalysis. Acs Catalysis, 9, 2019
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6BHI
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![BU of 6bhi by Molmil](/molmil-images/mine/6bhi) | Crystal structure of SETDB1 with a modified H3 peptide | 分子名称: | Histone H3.1, Histone-lysine N-methyltransferase SETDB1, UNKNOWN ATOM OR ION | 著者 | Qin, S, Tempel, W, Bountra, C, Arrowsmith, C.H, Edwards, A.M, Min, J, Structural Genomics Consortium (SGC) | 登録日 | 2017-10-30 | 公開日 | 2017-12-06 | 最終更新日 | 2023-11-15 | 実験手法 | X-RAY DIFFRACTION (1.4 Å) | 主引用文献 | H3K14ac is linked to methylation of H3K9 by the triple Tudor domain of SETDB1. Nat Commun, 8, 2017
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7JX5
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![BU of 7jx5 by Molmil](/molmil-images/mine/7jx5) | Crystal Structure of N-Phenylalanine Peptoid-modified Collagen Triple Helix | 分子名称: | Collagen mimetic peptide with N-Phenylalanine guest | 著者 | Yu, M.S, Whitby, F.G, Hill, C.P, Kessler, J.L, Yang, L.D. | 登録日 | 2020-08-26 | 公開日 | 2021-07-21 | 最終更新日 | 2023-11-15 | 実験手法 | X-RAY DIFFRACTION (1.1 Å) | 主引用文献 | Peptoid Residues Make Diverse, Hyperstable Collagen Triple-Helices J.Am.Chem.Soc., 143, 2021
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8BW2
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![BU of 8bw2 by Molmil](/molmil-images/mine/8bw2) | PanDDA analysis -- Crystal Structure of PHIP in complex with Z198194396 synthetic derivative | 分子名称: | (2R)-N-(2-methoxyethyl)-2-methyl-4-thiophen-2-ylcarbonyl-piperazine-1-carboxamide, PH-interacting protein | 著者 | Grosjean, H, Aimon, A, Hassell-Hart, S, Bradshaw, W.J, Krojer, T, Talon, R, Douangamath, A, Koekemoer, L, Biggin, P.C, Spencer, J, von Delft, F. | 登録日 | 2022-12-06 | 公開日 | 2022-12-21 | 最終更新日 | 2024-02-07 | 実験手法 | X-RAY DIFFRACTION (1.35 Å) | 主引用文献 | PanDDA analysis -- Crystal Structure of PHIP in complex with Z198194396 synthetic derivative To Be Published
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6QOE
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![BU of 6qoe by Molmil](/molmil-images/mine/6qoe) | Crystal structure of TrmD, a tRNA-(N1G37) methyltransferase, from Mycobacterium abscessus in complex with Fragment 8 (3-[(2-thienylthio)methyl]benzoic acid) | 分子名称: | 3-(thiophen-2-ylsulfanylmethyl)benzoic acid, tRNA (guanine-N(1)-)-methyltransferase | 著者 | Thomas, S.E, Whitehouse, A.J, Coyne, A.G, Abell, C, Mendes, V, Blundell, T.L. | 登録日 | 2019-02-12 | 公開日 | 2020-03-04 | 最終更新日 | 2024-05-15 | 実験手法 | X-RAY DIFFRACTION (3.06 Å) | 主引用文献 | Fragment-based discovery of a new class of inhibitors targeting mycobacterial tRNA modification. Nucleic Acids Res., 48, 2020
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8BFJ
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![BU of 8bfj by Molmil](/molmil-images/mine/8bfj) | CNOT11-GGNBP2 complex | 分子名称: | 1,2-ETHANEDIOL, CCR4-NOT transcription complex subunit 11, Gametogenetin-binding protein 2 | 著者 | Basquin, J, Ozgur, S, Conti, E. | 登録日 | 2022-10-26 | 公開日 | 2022-12-28 | 最終更新日 | 2024-06-19 | 実験手法 | X-RAY DIFFRACTION (2.23 Å) | 主引用文献 | The human CNOT1-CNOT10-CNOT11 complex forms a structural platform for protein-protein interactions. Cell Rep, 42, 2023
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6QOL
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![BU of 6qol by Molmil](/molmil-images/mine/6qol) | Crystal structure of TrmD, a tRNA-(N1G37) methyltransferase, from Mycobacterium abscessus in complex with Fragment 15 (6-quinoxalinamine) | 分子名称: | quinoxalin-6-amine, tRNA (guanine-N(1)-)-methyltransferase | 著者 | Thomas, S.E, Whitehouse, A.J, Coyne, A.G, Abell, C, Mendes, V, Blundell, T.L. | 登録日 | 2019-02-12 | 公開日 | 2020-02-26 | 最終更新日 | 2024-05-15 | 実験手法 | X-RAY DIFFRACTION (1.903 Å) | 主引用文献 | Fragment-based discovery of a new class of inhibitors targeting mycobacterial tRNA modification. Nucleic Acids Res., 48, 2020
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