6HAZ
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![BU of 6haz by Molmil](/molmil-images/mine/6haz) | Crystal structure of the bromodomain of human SMARCA2 in complex with SMARCA-BD ligand | Descriptor: | 2-(6-azanyl-5-piperazin-4-ium-1-yl-pyridazin-3-yl)phenol, Probable global transcription activator SNF2L2, ZINC ION | Authors: | Bader, G, Steurer, S, Weiss-Puxbaum, A, Zoephel, A, Roy, M, Ciulli, A. | Deposit date: | 2018-08-09 | Release date: | 2019-06-12 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.31 Å) | Cite: | BAF complex vulnerabilities in cancer demonstrated via structure-based PROTAC design. Nat.Chem.Biol., 15, 2019
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3KB1
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![BU of 3kb1 by Molmil](/molmil-images/mine/3kb1) | Crystal Structure of the Nucleotide-binding protein AF_226 in complex with ADP from Archaeoglobus fulgidus, Northeast Structural Genomics Consortium Target GR157 | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, Nucleotide-binding protein, ZINC ION | Authors: | Forouhar, F, Lew, S, Abashidze, M, Seetharaman, J, Mao, M, Xiao, R, Ciccosanti, C, Wang, H, Everett, J.K, Nair, R, Acton, T.B, Rost, B, Montelione, G.T, Hunt, J.F, Tong, L, Northeast Structural Genomics Consortium (NESG) | Deposit date: | 2009-10-19 | Release date: | 2009-10-27 | Last modified: | 2019-07-17 | Method: | X-RAY DIFFRACTION (2.9 Å) | Cite: | Northeast Structural Genomics Consortium Target GR157 To be Published
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3KLU
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![BU of 3klu by Molmil](/molmil-images/mine/3klu) | Crystal structure of the protein yqbn. northeast structural genomics consortium target sr445. | Descriptor: | MANGANESE (II) ION, Uncharacterized protein yqbN | Authors: | Kuzin, A.P, Su, M, Seetharaman, J, Wang, D, Fang, Y, Cunningham, K, Ma, L.-C, Xiao, R, Liu, M, Baran, M.C, Acton, T.B, Rost, B, Montelione, G.T, Hunt, J.F, Tong, L, Northeast Structural Genomics Consortium (NESG) | Deposit date: | 2009-11-09 | Release date: | 2009-11-24 | Last modified: | 2011-07-13 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Crystal structure of the protein yqbn. northeast structural genomics consortium target sr445. To be Published
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5FN0
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![BU of 5fn0 by Molmil](/molmil-images/mine/5fn0) | Crystal structure of Pseudomonas fluorescens kynurenine-3- monooxygenase (KMO) in complex with GSK180 | Descriptor: | 3-(5,6-DICHLORO-2-OXOBENZO[D]OXAZOL-3(2H)-YL)PROPANOIC ACID, FLAVIN-ADENINE DINUCLEOTIDE, KYNURENINE 3-MONOOXYGENASE | Authors: | Mole, D.J, Webster, S.P, Uings, I, Zheng, X, Binnie, M, Wilson, K, Hutchinson, J.P, Mirguet, O, Walker, A, Beaufils, B, Ancellin, N, Trottet, L, Beneton, V, Mowat, C.G, Wilkinson, M, Rowland, P, Haslam, C, McBride, A, Homer, N.Z.M, Baily, J.E, Sharp, M.G.F, Garden, O.J, Hughes, J, Howie, S.E.M, Holmes, D, Liddle, J, Iredale, J.P. | Deposit date: | 2015-11-10 | Release date: | 2016-01-13 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (3.19 Å) | Cite: | Kynurenine-3-Monooxygenase Inhibition Prevents Multiple Organ Failure in Rodent Models of Acute Pancreatitis. Nat.Med. (N.Y.), 22, 2016
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1IB5
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![BU of 1ib5 by Molmil](/molmil-images/mine/1ib5) | X-RAY 3D STRUCTURE OF P.LEIOGNATHI CU,ZN SOD MUTANT W83Y | Descriptor: | COPPER (II) ION, CU,ZN SUPEROXIDE DISMUTASE, ZINC ION | Authors: | Stroppolo, M.E, Pesce, A, D'Orazio, M, O'Neill, P, Bordo, D, Rosano, C, Milani, M, Battistoni, A, Bolognesi, M, Desideri, A. | Deposit date: | 2001-03-27 | Release date: | 2001-05-09 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (2.45 Å) | Cite: | Single mutations at the subunit interface modulate copper reactivity in Photobacterium leiognathi Cu,Zn superoxide dismutase. J.Mol.Biol., 308, 2001
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5NN2
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![BU of 5nn2 by Molmil](/molmil-images/mine/5nn2) | The structure of the polo-box domain (PBD) of Plk1 in complex with Z228588490 | Descriptor: | (3~{R},5~{R})-1-[2,4-bis(fluoranyl)phenyl]-5-oxidanyl-pyrrolidine-3-carboxylic acid, Serine/threonine-protein kinase PLK1 | Authors: | Kunciw, D.L, Rossmann, M, Stokes, J.E, De Fusco, C, Spring, D.R, Hyvonen, M. | Deposit date: | 2017-04-07 | Release date: | 2018-02-21 | Last modified: | 2024-06-19 | Method: | X-RAY DIFFRACTION (1.81 Å) | Cite: | A fragment-based approach to developing inhibitors of the cryptic pocket of the Polo-Like Kinase 1 Polo-Box Domain. To Be Published
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5NOT
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![BU of 5not by Molmil](/molmil-images/mine/5not) | Structure of cyclophilin A in complex with 4-chloropyrimidin-5-amine | Descriptor: | 4-chloranylpyrimidin-5-amine, Peptidyl-prolyl cis-trans isomerase A | Authors: | Georgiou, C, Mcnae, I.W, Ioannidis, H, Julien, M, Walkinshaw, M.D. | Deposit date: | 2017-04-13 | Release date: | 2017-07-12 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.45 Å) | Cite: | Pushing the Limits of Detection of Weak Binding Using Fragment-Based Drug Discovery: Identification of New Cyclophilin Binders. J. Mol. Biol., 429, 2017
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5NOX
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![BU of 5nox by Molmil](/molmil-images/mine/5nox) | Structure of cyclophilin A in complex with 2-chloropyridin-3-amine | Descriptor: | 2-chloranylpyridin-3-amine, Peptidyl-prolyl cis-trans isomerase A | Authors: | Georgiou, C, Mcnae, I.W, Ioannidis, H, Julien, M, Walkinshaw, M.D. | Deposit date: | 2017-04-13 | Release date: | 2017-07-12 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.49 Å) | Cite: | Pushing the Limits of Detection of Weak Binding Using Fragment-Based Drug Discovery: Identification of New Cyclophilin Binders. J. Mol. Biol., 429, 2017
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5JHT
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![BU of 5jht by Molmil](/molmil-images/mine/5jht) | Apo form of influenza strain H1N1 polymerase acidic subunit N-terminal region crystallized with potassium sodium tartrate | Descriptor: | L(+)-TARTARIC ACID, MANGANESE (II) ION, Polymerase acidic protein | Authors: | Fudo, S, Yamamoto, N, Nukaga, M, Odagiri, T, Tashiro, M, Hoshino, T. | Deposit date: | 2016-04-21 | Release date: | 2016-05-11 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (1.751 Å) | Cite: | Influence of Precipitants on Molecular Arrangements and Space Groups of Protein Crystals Cryst.Growth Des., 17, 2017
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5NQ9
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![BU of 5nq9 by Molmil](/molmil-images/mine/5nq9) | Crystal structure of laccases from Pycnoporus sanguineus, izoform II, monoclinic | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, COPPER (II) ION, ... | Authors: | Orlikowska, M, de J.Rostro-Alanis, M, Bujacz, A, Hernandez-Luna, C, Rubio, R, Parra, R, Bujacz, G. | Deposit date: | 2017-04-19 | Release date: | 2017-11-01 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.72 Å) | Cite: | Structural studies of two thermostable laccases from the white-rot fungus Pycnoporus sanguineus. Int. J. Biol. Macromol., 107, 2018
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7UCP
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![BU of 7ucp by Molmil](/molmil-images/mine/7ucp) | computationally designed macrocycle | Descriptor: | computationally designed cyclic peptide D8.3.p2 | Authors: | Bhardwaj, G, Baker, D, Rettie, S, Glynn, C, Sawaya, M. | Deposit date: | 2022-03-17 | Release date: | 2022-09-14 | Last modified: | 2022-09-28 | Method: | X-RAY DIFFRACTION (0.85 Å) | Cite: | Accurate de novo design of membrane-traversing macrocycles. Cell, 185, 2022
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6HZU
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![BU of 6hzu by Molmil](/molmil-images/mine/6hzu) | HUMAN JAK1 IN COMPLEX WITH LASW1393 | Descriptor: | 2-[4-[8-oxidanylidene-2-[(~{E})-(2-oxidanylidenepyridin-3-ylidene)amino]-7~{H}-purin-9-yl]cyclohexyl]ethanenitrile, Tyrosine-protein kinase JAK1 | Authors: | Lozoya, E, Segarra, V, Bach, J, Jestel, A, Lammens, A, Blaesse, M. | Deposit date: | 2018-10-24 | Release date: | 2019-10-23 | Last modified: | 2019-11-06 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Identification of 2-Imidazopyridine and 2-Aminopyridone Purinones as Potent Pan-Janus Kinase (JAK) Inhibitors for the Inhaled Treatment of Respiratory Diseases. J.Med.Chem., 62, 2019
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6GKL
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![BU of 6gkl by Molmil](/molmil-images/mine/6gkl) | Translation initiation factor 4E in complex with beta-phosphorothioate trinucleotide mRNA 5' cap diastereomer 2 (m7GppSpApG D2) | Descriptor: | Eukaryotic translation initiation factor 4E, GLYCEROL, [[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-azanyl-4,5-dihydropurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-4-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-sulfanyl-phosphoryl] [(2~{R},3~{S},4~{R},5~{R})-5-(2-azanyl-7-methyl-6-oxidanylidene-1~{H}-purin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl hydrogen phosphate | Authors: | Warminski, M, Nowak, E, Kowalska, J, Jemielity, J, Nowotny, M. | Deposit date: | 2018-05-21 | Release date: | 2019-06-19 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Translation initiation factor 4E in complex with beta-phosphorothioate trinucleotide mRNA 5' cap diastereomer 2 (m7GppSpApG D2) To Be Published
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3MH3
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![BU of 3mh3 by Molmil](/molmil-images/mine/3mh3) | Mutagenesis of p38 MAP kinase establishes key roles of Phe169 in function and structural dynamics and reveals a novel DFG-out state | Descriptor: | Mitogen-activated protein kinase 14, octyl beta-D-glucopyranoside | Authors: | Namboodiri, H.V, Karpusas, M, Bukhtiyarova, M, Springman, E.B. | Deposit date: | 2010-04-07 | Release date: | 2010-04-21 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Mutagenesis of p38alpha MAP kinase establishes key roles of Phe169 in function and structural dynamics and reveals a novel DFG-OUT state. Biochemistry, 46, 2007
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3MH2
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![BU of 3mh2 by Molmil](/molmil-images/mine/3mh2) | Mutagenesis of p38 MAP kinase establishes key roles of Phe169 in function and structural dynamics and reveals a novel DFG-out state | Descriptor: | Mitogen-activated protein kinase 14, octyl beta-D-glucopyranoside | Authors: | Namboodiri, H.V, Karpusas, M, Bukhtiyarova, M, Springman, E.B. | Deposit date: | 2010-04-07 | Release date: | 2010-04-21 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Mutagenesis of p38alpha MAP kinase establishes key roles of Phe169 in function and structural dynamics and reveals a novel DFG-OUT state. Biochemistry, 46, 2007
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6HVF
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![BU of 6hvf by Molmil](/molmil-images/mine/6hvf) | Kinase domain of cSrc in complex with compound 29B | Descriptor: | 1,2-ETHANEDIOL, Proto-oncogene tyrosine-protein kinase Src, ~{N}-[3-[3-ethyl-6-[4-(4-methylpiperazin-1-yl)phenyl]-4-oxidanylidene-7~{H}-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]prop-2-enamide | Authors: | Keul, M, Mueller, M.P, Rauh, D. | Deposit date: | 2018-10-10 | Release date: | 2019-10-23 | Last modified: | 2020-01-01 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Inhibition of osimertinib-resistant epidermal growth factor receptor EGFR-T790M/C797S. Chem Sci, 10, 2019
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6NNB
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![BU of 6nnb by Molmil](/molmil-images/mine/6nnb) | |
5D92
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![BU of 5d92 by Molmil](/molmil-images/mine/5d92) | Structure of a phosphatidylinositolphosphate (PIP) synthase from Renibacterium Salmoninarum | Descriptor: | 5'-O-[(R)-{[(S)-{(2R)-2,3-bis[(9E)-octadec-9-enoyloxy]propoxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]cytidine, AF2299 protein,Phosphatidylinositol synthase, MAGNESIUM ION, ... | Authors: | Clarke, O.B, Tomasek, D.T, Jorge, C.D, Belcher Dufrisne, M, Kim, M, Banerjee, S, Rajashankar, K.R, Hendrickson, W.A, Santos, H, Mancia, F. | Deposit date: | 2015-08-18 | Release date: | 2015-11-04 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (3.62 Å) | Cite: | Structural basis for phosphatidylinositol-phosphate biosynthesis. Nat Commun, 6, 2015
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5NLL
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![BU of 5nll by Molmil](/molmil-images/mine/5nll) | CLOSTRIDIUM BEIJERINCKII FLAVODOXIN: OXIDIZED | Descriptor: | FLAVIN MONONUCLEOTIDE, FLAVODOXIN | Authors: | Ludwig, M.L, Pattridge, K.A, Metzger, A.L, Dixon, M.M, Eren, M, Feng, Y, Swenson, R. | Deposit date: | 1996-12-23 | Release date: | 1997-03-12 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.75 Å) | Cite: | Control of oxidation-reduction potentials in flavodoxin from Clostridium beijerinckii: the role of conformation changes. Biochemistry, 36, 1997
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7C7N
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![BU of 7c7n by Molmil](/molmil-images/mine/7c7n) | |
5NDV
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![BU of 5ndv by Molmil](/molmil-images/mine/5ndv) | Crystal structure of Paromomycin bound to the yeast 80S ribosome | Descriptor: | 18S ribosomal RNA, 25S ribosomal RNA, 40S ribosomal protein S0-A, ... | Authors: | Prokhorova, I, Djumagulov, M, Urzhumtsev, A, Yusupov, M, Yusupova, G. | Deposit date: | 2017-03-09 | Release date: | 2017-12-13 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (3.3 Å) | Cite: | Aminoglycoside interactions and impacts on the eukaryotic ribosome. Proc. Natl. Acad. Sci. U.S.A., 114, 2017
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7CRJ
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![BU of 7crj by Molmil](/molmil-images/mine/7crj) | Dark State Structure of Chloride ion pumping rhodopsin (ClR) with NTQ motif | Descriptor: | CHLORIDE ION, Chloride pumping rhodopsin, OLEIC ACID, ... | Authors: | Yun, J.H, Liu, H, Lee, W.T, Schmidt, M. | Deposit date: | 2020-08-13 | Release date: | 2020-09-16 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (1.65 Å) | Cite: | Early-stage dynamics of chloride ion-pumping rhodopsin revealed by a femtosecond X-ray laser. Proc.Natl.Acad.Sci.USA, 118, 2021
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5N5C
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![BU of 5n5c by Molmil](/molmil-images/mine/5n5c) | NMR solution structure of the TSL2 RNA hairpin | Descriptor: | RNA (19-MER) | Authors: | Garcia-Lopez, A, Wacker, A, Tessaro, F, Jonker, H.R.A, Richter, C, Comte, A, Berntenis, N, Schmucki, R, Hatje, K, Sciarra, D, Konieczny, P, Fournet, G, Faustino, I, Orozco, M, Artero, R, Goekjian, P, Metzger, F, Ebeling, M, Joseph, B, Schwalbe, H, Scapozza, L. | Deposit date: | 2017-02-13 | Release date: | 2018-03-14 | Last modified: | 2024-06-19 | Method: | SOLUTION NMR | Cite: | Targeting RNA structure in SMN2 reverses spinal muscular atrophy molecular phenotypes. Nat Commun, 9, 2018
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7C3L
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![BU of 7c3l by Molmil](/molmil-images/mine/7c3l) | Structure of L-lysine oxidase D212A/D315A in complex with L-tyrosine | Descriptor: | FLAVIN-ADENINE DINUCLEOTIDE, GLYCEROL, L-lysine oxidase, ... | Authors: | Kitagawa, M, Matsumoto, Y, Inagaki, K, Imada, K. | Deposit date: | 2020-05-12 | Release date: | 2020-09-23 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Structural basis of strict substrate recognition of l-lysine alpha-oxidase from Trichoderma viride. Protein Sci., 29, 2020
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8EV2
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![BU of 8ev2 by Molmil](/molmil-images/mine/8ev2) | Dual Modulators | Descriptor: | (3aS,4R,9bR)-4-(2-chloro-4-hydroxyphenyl)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline-8-sulfonamide, (3~{a}~{R},4~{S},9~{b}~{S})-4-(2-chloranyl-4-oxidanyl-phenyl)-2,3,3~{a},4,5,9~{b}-hexahydro-1~{H}-cyclopenta[c]quinoline-8-sulfonamide, Estrogen receptor, ... | Authors: | Tinivella, A, Nwachukwu, J.C, Angeli, A, Foschi, F, Benatti, A.L, Pinzi, L, Izard, T, Ferraroni, M, Rangarajan, E.S, Christodoulou, M, Passarella, D, Supuran, C, Nettles, K.W, Rastelli, G. | Deposit date: | 2022-10-19 | Release date: | 2022-12-28 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (2.01 Å) | Cite: | Design, synthesis, biological evaluation and crystal structure determination of dual modulators of carbonic anhydrases and estrogen receptors. Eur.J.Med.Chem., 246, 2022
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