7MCI
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![BU of 7mci by Molmil](/molmil-images/mine/7mci) | MoFe protein from Azotobacter vinelandii with a sulfur-replenished cofactor | Descriptor: | 3-HYDROXY-3-CARBOXY-ADIPIC ACID, CALCIUM ION, FE(8)-S(7) CLUSTER, ... | Authors: | Kang, W, Lee, C, Hu, Y, Ribbe, M.W. | Deposit date: | 2021-04-02 | Release date: | 2022-05-18 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.65 Å) | Cite: | Evidence of substrate binding and product release via belt-sulfur mobilization of the nitrogenase cofactor Nat Catal, 5, 2022
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7MR7
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![BU of 7mr7 by Molmil](/molmil-images/mine/7mr7) | Crystal structure of the first bromodomain (BD1) of human BRD4 bound to GXH-II-075 | Descriptor: | 1,2-ETHANEDIOL, 4-[(4-{4-chloro-3-[(2-methylpropane-2-sulfonyl)amino]anilino}-5-methylpyrimidin-2-yl)amino]-2-fluoro-N-[1-(14-{3-[(2-{3-fluoro-4-[(piperidin-4-yl)carbamoyl]anilino}-5-methylpyrimidin-4-yl)amino]-5-[(2-methylpropane-2-sulfonyl)amino]phenyl}-14-oxo-4,7,10-trioxa-13-azatetradecanan-1-oyl)piperidin-4-yl]benzamide, Bromodomain-containing protein 4 | Authors: | Chan, A, Schonbrunn, E. | Deposit date: | 2021-05-07 | Release date: | 2022-05-11 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.4 Å) | Cite: | Bivalent BET Bromodomain Inhibitors Confer Increased Potency and Selectivity for BRDT via Protein Conformational Plasticity. J.Med.Chem., 65, 2022
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6KK2
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![BU of 6kk2 by Molmil](/molmil-images/mine/6kk2) | Crystal structure of Zika NS2B-NS3 protease with compound 2 | Descriptor: | 1-[(10~{S},17~{S},20~{S})-17,20-bis(4-azanylbutyl)-4,9,16,19,22-pentakis(oxidanylidene)-3,8,15,18,21-pentazabicyclo[22.2.2]octacosa-1(27),24(28),25-trien-10-yl]guanidine, NS3 protease, Serine protease subunit NS2B | Authors: | Quek, J.P. | Deposit date: | 2019-07-23 | Release date: | 2020-06-17 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2.02 Å) | Cite: | Structure-Based Macrocyclization of Substrate Analogue NS2B-NS3 Protease Inhibitors of Zika, West Nile and Dengue viruses. Chemmedchem, 15, 2020
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5V49
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![BU of 5v49 by Molmil](/molmil-images/mine/5v49) | |
5I63
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![BU of 5i63 by Molmil](/molmil-images/mine/5i63) | |
5VAM
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![BU of 5vam by Molmil](/molmil-images/mine/5vam) | BRAF in Complex with RAF709 | Descriptor: | N-{2-methyl-5'-(morpholin-4-yl)-6'-[(oxan-4-yl)oxy][3,3'-bipyridin]-5-yl}-3-(trifluoromethyl)benzamide, Serine/threonine-protein kinase B-raf | Authors: | Mamo, M, Appleton, B.A. | Deposit date: | 2017-03-27 | Release date: | 2017-06-28 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Design and Discovery of N-(2-Methyl-5'-morpholino-6'-((tetrahydro-2H-pyran-4-yl)oxy)-[3,3'-bipyridin]-5-yl)-3-(trifluoromethyl)benzamide (RAF709): A Potent, Selective, and Efficacious RAF Inhibitor Targeting RAS Mutant Cancers. J. Med. Chem., 60, 2017
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5I6X
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![BU of 5i6x by Molmil](/molmil-images/mine/5i6x) | X-ray structure of the ts3 human serotonin transporter complexed with paroxetine at the central site | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 8B6 antibody, heavy chain, ... | Authors: | Coleman, J.A, Green, E.M, Gouaux, E. | Deposit date: | 2016-02-16 | Release date: | 2016-04-13 | Last modified: | 2020-07-29 | Method: | X-RAY DIFFRACTION (3.14 Å) | Cite: | X-ray structures and mechanism of the human serotonin transporter. Nature, 532, 2016
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6DU7
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![BU of 6du7 by Molmil](/molmil-images/mine/6du7) | Glutathione reductase from Streptococcus pneumoniae | Descriptor: | FLAVIN-ADENINE DINUCLEOTIDE, Glutathione reductase, THIOCYANATE ION | Authors: | Maher, M.J, Sikanyika, M. | Deposit date: | 2018-06-19 | Release date: | 2019-01-16 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.56 Å) | Cite: | The structure and activity of the glutathione reductase from Streptococcus pneumoniae. Acta Crystallogr F Struct Biol Commun, 75, 2019
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5VAW
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![BU of 5vaw by Molmil](/molmil-images/mine/5vaw) | |
6DVL
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![BU of 6dvl by Molmil](/molmil-images/mine/6dvl) | |
5I0R
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![BU of 5i0r by Molmil](/molmil-images/mine/5i0r) | D-cysteine bound C93A mutant of Cysteine Dioxygenase at pH 8 | Descriptor: | CHLORIDE ION, Cysteine dioxygenase type 1, D-CYSTEINE, ... | Authors: | Kean, K.M, Driggers, C.M, Karplus, P.A. | Deposit date: | 2016-02-04 | Release date: | 2016-12-14 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.35 Å) | Cite: | Structure-Based Insights into the Role of the Cys-Tyr Crosslink and Inhibitor Recognition by Mammalian Cysteine Dioxygenase. J. Mol. Biol., 428, 2016
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6DVN
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5V64
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5V6K
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![BU of 5v6k by Molmil](/molmil-images/mine/5v6k) | Crystal Structure of the Second beta-Prism Domain of RbmC from V. cholerae Bound to N-acetylglucosaminyl-beta-1,2-mannose | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-2)-alpha-D-mannopyranose, GLYCEROL, Hemolysin-related protein | Authors: | De, S, Kaus, K, Sinclair, S, Case, B.C, Olson, R. | Deposit date: | 2017-03-16 | Release date: | 2018-01-31 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Structural basis of mammalian glycan targeting by Vibrio cholerae cytolysin and biofilm proteins. PLoS Pathog., 14, 2018
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5VC9
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![BU of 5vc9 by Molmil](/molmil-images/mine/5vc9) | Zinc finger of human CXXC4 in complex with CpG DNA | Descriptor: | CXXC-type zinc finger protein 4, CpG DNA, UNKNOWN ATOM OR ION, ... | Authors: | Liu, K, Xu, C, Tempel, W, Walker, J.R, Arrowsmith, C.H, Bountra, C, Edwards, A.M, Min, J, Structural Genomics Consortium (SGC) | Deposit date: | 2017-03-31 | Release date: | 2017-06-28 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | DNA Sequence Recognition of Human CXXC Domains and Their Structural Determinants. Structure, 26, 2018
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5V8I
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![BU of 5v8i by Molmil](/molmil-images/mine/5v8i) | Thermus thermophilus 70S ribosome lacking ribosomal protein uS17 | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, 16S Ribosomal RNA, 23S Ribosomal RNA, ... | Authors: | Gregory, S.T, Jogl, G. | Deposit date: | 2017-03-22 | Release date: | 2018-03-28 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (3.25 Å) | Cite: | Structural robustness of the ribosome inferred from X-ray crystal structures of the 30S ribosomal subunit and the 70S ribosome lacking ribosomal protein uS17 To be published
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7MU4
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![BU of 7mu4 by Molmil](/molmil-images/mine/7mu4) | Crystal Structure of HPV L1-directed D24.M01Fab | Descriptor: | D24.M01 Fab Heavy Chain, D24.M01 Fab Light Chain, DI(HYDROXYETHYL)ETHER | Authors: | Singh, S, Pancera, M. | Deposit date: | 2021-05-14 | Release date: | 2022-05-18 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.83 Å) | Cite: | Structural Characterisation of Immune Responses to HPV Vaccination To Be Published
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7MTY
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![BU of 7mty by Molmil](/molmil-images/mine/7mty) | The crystal structure of wild type PA endonuclease (2009/H1N1/CALIFORNIA) in complex with SJ000988569 | Descriptor: | 2-(2,6-difluorophenyl)-5-hydroxy-N-[2-(2-methoxypyridin-4-yl)ethyl]-6-oxo-3,6-dihydropyrimidine-4-carboxamide, Hexa Vinylpyrrolidone K15, MANGANESE (II) ION, ... | Authors: | Cuypers, M.G, Slavish, J.P, Rankovic, Z, White, S.W. | Deposit date: | 2021-05-13 | Release date: | 2022-05-18 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (2.38 Å) | Cite: | Chemical scaffold recycling: Structure-guided conversion of an HIV integrase inhibitor into a potent influenza virus RNA-dependent RNA polymerase inhibitor designed to minimize resistance potential. Eur.J.Med.Chem., 247, 2023
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5V31
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![BU of 5v31 by Molmil](/molmil-images/mine/5v31) | Ethylene forming enzyme in complex with manganese and L-arginine | Descriptor: | 2-oxoglutarate-dependent ethylene/succinate-forming enzyme, ARGININE, MANGANESE (II) ION | Authors: | Fellner, M, Martinez, S, Hu, J, Hausinger, R.P. | Deposit date: | 2017-03-06 | Release date: | 2017-08-16 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.45 Å) | Cite: | Structures and Mechanisms of the Non-Heme Fe(II)- and 2-Oxoglutarate-Dependent Ethylene-Forming Enzyme: Substrate Binding Creates a Twist. J. Am. Chem. Soc., 139, 2017
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7MU7
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![BU of 7mu7 by Molmil](/molmil-images/mine/7mu7) | Ask1 bound to compound 3 | Descriptor: | 1,2-ETHANEDIOL, 3-methoxy-N-{6-[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]pyridin-2-yl}-1-(pyrazin-2-yl)-1H-pyrazole-4-carboxamide, DIMETHYL SULFOXIDE, ... | Authors: | Chodaparambil, J.V, Marcotte, D.J. | Deposit date: | 2021-05-14 | Release date: | 2022-05-18 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.298 Å) | Cite: | Discovery of Potent, Selective and CNS-Penetrant Apoptosis Signal-regulating Kinase 1 (ASK1) Inhibitors that Modulate Brain Inflammation in Vivo To Be Published
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5V3I
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5I8Z
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![BU of 5i8z by Molmil](/molmil-images/mine/5i8z) | Crystal structure of B. pseudomallei FabI in complex with NAD and PT12 | Descriptor: | 5-HEXYL-2-(4-NITROPHENOXY)PHENOL, Enoyl-[acyl-carrier-protein] reductase [NADH], NICOTINAMIDE-ADENINE-DINUCLEOTIDE | Authors: | Hirschbeck, M.W, Eltschkner, S, Tonge, P.J, Kisker, C. | Deposit date: | 2016-02-19 | Release date: | 2017-02-22 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.623 Å) | Cite: | Rationalizing the Binding Kinetics for the Inhibition of the Burkholderia pseudomallei FabI1 Enoyl-ACP Reductase. Biochemistry, 56, 2017
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6KNU
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![BU of 6knu by Molmil](/molmil-images/mine/6knu) | THRb mutation with a novel agonist | Descriptor: | 2-[(1-methyl-4-oxidanyl-7-phenoxy-isoquinolin-3-yl)carbonylamino]ethanoic acid, Nuclear receptor coactivator 2, Thyroid hormone receptor beta | Authors: | Yao, B.Q, Li, Y. | Deposit date: | 2019-08-07 | Release date: | 2019-10-23 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Revealing a Mutant-Induced Receptor Allosteric Mechanism for the Thyroid Hormone Resistance. Iscience, 20, 2019
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6KC4
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![BU of 6kc4 by Molmil](/molmil-images/mine/6kc4) | Crystal structure of human Fer SH2 domain bound to a phosphopeptide (DEpYENVD) | Descriptor: | Tyrosine-protein kinase Fer, phosphopeptide (EDpYENVD) | Authors: | Matsuura, Y. | Deposit date: | 2019-06-27 | Release date: | 2019-09-04 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (1.37 Å) | Cite: | High-resolution structural analysis shows how different crystallographic environments can induce alternative modes of binding of a phosphotyrosine peptide to the SH2 domain of Fer tyrosine kinase. Protein Sci., 28, 2019
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5I4A
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![BU of 5i4a by Molmil](/molmil-images/mine/5i4a) | X-ray crystal structure of Marinitoga piezophila Argonaute in complex with 5' OH guide RNA | Descriptor: | Argonaute protein, RNA (5'-R(*UP*AP*UP*AP*CP*AP*AP*CP*CP*UP*AP*CP*UP*U)-3') | Authors: | Doxzen, K.W, Kaya, E, Knoll, K.R, Wilson, R.C, Strutt, S.C, Kranzusch, P.J, Doudna, J.A. | Deposit date: | 2016-02-11 | Release date: | 2016-03-30 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.949 Å) | Cite: | A bacterial Argonaute with noncanonical guide RNA specificity. Proc.Natl.Acad.Sci.USA, 113, 2016
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