6DD4
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![BU of 6dd4 by Molmil](/molmil-images/mine/6dd4) | Crystal Structure of the Human vaccinia-related kinase bound to a N,N-dipropyl-dihydropteridine inhibitor | Descriptor: | (7R)-2-[(3,5-difluoro-4-hydroxyphenyl)amino]-7-methyl-5,8-dipropyl-7,8-dihydropteridin-6(5H)-one, ACETATE ION, CHLORIDE ION, ... | Authors: | dos Reis, C.V, Santiago, A.S, de Souza, G.P, Counago, R.M, Azevedo, A, Guimaraes, C, Mascarello, A, Gama, F, Ferreira, M, Massirer, K.B, Arruda, P, Edwards, A.M, Elkins, J.M, Structural Genomics Consortium (SGC) | Deposit date: | 2018-05-09 | Release date: | 2018-05-23 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Crystal Structure of the Human vaccinia-related kinase bound to a N,N-dipropyl-dihydropteridine inhibitor To Be Published
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5HGN
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![BU of 5hgn by Molmil](/molmil-images/mine/5hgn) | Hexameric HIV-1 CA, apo form | Descriptor: | Capsid protein P24 | Authors: | Jacques, D.A, Price, A.J, James, D.A. | Deposit date: | 2016-01-08 | Release date: | 2016-08-10 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | HIV-1 uses dynamic capsid pores to import nucleotides and fuel encapsidated DNA synthesis. Nature, 536, 2016
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8BFD
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![BU of 8bfd by Molmil](/molmil-images/mine/8bfd) | Racemic structure of PK-7 (310HD-U2U5) | Descriptor: | 310HD-U2U5, D-310HD-U2U5, DI(HYDROXYETHYL)ETHER, ... | Authors: | Kumar, P, Paterson, N.G, Woolfson, D.N. | Deposit date: | 2022-10-25 | Release date: | 2022-11-23 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | De novo design of discrete, stable 3 10 -helix peptide assemblies. Nature, 607, 2022
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6G69
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![BU of 6g69 by Molmil](/molmil-images/mine/6g69) | Crystal structure of a parallel seven-helix coiled coil CC-Type2-IL-Sg-L17E | Descriptor: | (4R)-2-METHYLPENTANE-2,4-DIOL, (4S)-2-METHYL-2,4-PENTANEDIOL, CC-Type2-IL-Sg-L17E | Authors: | Rhys, G.G, Brady, R.L, Woolfson, D.N. | Deposit date: | 2018-04-01 | Release date: | 2018-10-17 | Last modified: | 2019-01-23 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Maintaining and breaking symmetry in homomeric coiled-coil assemblies. Nat Commun, 9, 2018
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7LV6
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![BU of 7lv6 by Molmil](/molmil-images/mine/7lv6) | The structure of MalL mutant enzyme S536R from Bacillus subtilis | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, CALCIUM ION, GLYCEROL, ... | Authors: | Hamill, C.J, Prentice, E.J, Bahl, C.D, Truebridge, I.S, Arcus, V.L. | Deposit date: | 2021-02-24 | Release date: | 2022-03-09 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.1 Å) | Cite: | Urea binding to guide rational design of mutations that influence enzyme dynamics To Be Published
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5VUL
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![BU of 5vul by Molmil](/molmil-images/mine/5vul) | Structure of rat neuronal nitric oxide synthase heme domain in complex with 7-(((4-(Dimethylamino)phenethyl)amino)methyl)quinolin-2-amine | Descriptor: | 5,6,7,8-TETRAHYDROBIOPTERIN, 7-[({2-[4-(dimethylamino)phenyl]ethyl}amino)methyl]quinolin-2-amine, ACETATE ION, ... | Authors: | Li, H, Poulos, T.L. | Deposit date: | 2017-05-19 | Release date: | 2017-08-16 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Hydrophilic, Potent, and Selective 7-Substituted 2-Aminoquinolines as Improved Human Neuronal Nitric Oxide Synthase Inhibitors. J. Med. Chem., 60, 2017
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8BIN
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![BU of 8bin by Molmil](/molmil-images/mine/8bin) | Crystal structure of human Ephrin type-A receptor 2 (EPHA2) Kinase domain in complex with MR21 | Descriptor: | 1,2-ETHANEDIOL, 8-(4-azanylbutyl)-6-(2-chlorophenyl)-2-(methylamino)pyrido[2,3-d]pyrimidin-7-one, Ephrin type-A receptor 2 | Authors: | Zhubi, R, Rak, M, Knapp, S, Kraemer, A, Structural Genomics Consortium (SGC) | Deposit date: | 2022-11-02 | Release date: | 2022-11-23 | Last modified: | 2024-08-21 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Back-Pocket Optimization of 2-Aminopyrimidine-Based Macrocycles Leads to Potent EPHA2/GAK Kinase Inhibitors. J.Med.Chem., 67, 2024
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8TCR
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![BU of 8tcr by Molmil](/molmil-images/mine/8tcr) | Structure of glucose bound Alistipes sp. 3-Keto-beta-glucopyranoside-1,2-Lyase AL1 | Descriptor: | COBALT (II) ION, MALONATE ION, Sugar phosphate isomerase, ... | Authors: | Lazarski, A.C, Worrall, L.J, Strynadka, N.C.J. | Deposit date: | 2023-07-02 | Release date: | 2024-06-12 | Last modified: | 2024-07-17 | Method: | X-RAY DIFFRACTION (2.08 Å) | Cite: | An alternative broad-specificity pathway for glycan breakdown in bacteria. Nature, 631, 2024
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6QO6
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![BU of 6qo6 by Molmil](/molmil-images/mine/6qo6) | Crystal structure of TrmD, a tRNA-(N1G37) methyltransferase, from Mycobacterium abscessus in complex with Fragment 4 (5-Methoxybenzimidazole) | Descriptor: | 5-METHOXYBENZIMIDAZOLE, tRNA (guanine-N(1)-)-methyltransferase | Authors: | Thomas, S.E, Whitehouse, A.J, Coyne, A.G, Abell, C, Mendes, V, Blundell, T.L. | Deposit date: | 2019-02-12 | Release date: | 2020-03-04 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.745 Å) | Cite: | Fragment-based discovery of a new class of inhibitors targeting mycobacterial tRNA modification. Nucleic Acids Res., 48, 2020
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6HAN
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![BU of 6han by Molmil](/molmil-images/mine/6han) | MamM CTD H264E-E289H | Descriptor: | BETA-MERCAPTOETHANOL, CHLORIDE ION, Magnetosome protein MamM, ... | Authors: | Barber-Zucker, S, Zarivach, R. | Deposit date: | 2018-08-08 | Release date: | 2019-08-21 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | MamM CTD H264E-E289H To Be Published
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8T4N
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5VXK
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![BU of 5vxk by Molmil](/molmil-images/mine/5vxk) | 2.55 A resolution structure of IpaD from Shigella flexneri in complex with single-domain antibody JMK-H2 | Descriptor: | Invasin IpaD, single-domain antibody JMK-H2 | Authors: | Barta, M.L, Lovell, S, Battaile, K.P, Picking, W.D, Picking, W.L. | Deposit date: | 2017-05-23 | Release date: | 2017-08-30 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.55 Å) | Cite: | 2.55 A resolution structure of IpaD from Shigella flexneri in complex with single-domain antibody JMK-H2 To Be Published
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8BK0
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![BU of 8bk0 by Molmil](/molmil-images/mine/8bk0) | Crystal structure of human Ephrin type-A receptor 2 (EPHA2) Kinase domain in complex with LDN-211904 | Descriptor: | 1,2-ETHANEDIOL, Ephrin type-A receptor 2, ~{N}-(2-chlorophenyl)-6-piperidin-4-yl-imidazo[1,2-a]pyridine-3-carboxamide | Authors: | Zhubi, R, Gerninghaus, J, Knapp, S, Kraemer, A, Structural Genomics Consortium (SGC) | Deposit date: | 2022-11-08 | Release date: | 2022-11-16 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Crystal structure of human Ephrin type-A receptor 2 (EPHA2) Kinase domain in complex with LDN-211904 To Be Published
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6ZGW
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![BU of 6zgw by Molmil](/molmil-images/mine/6zgw) | Structure of human galactokinase 1 bound with (4-chlorophenyl)methyl pyridine-3-carboxylate | Descriptor: | (4-chlorophenyl)methyl pyridine-3-carboxylate, 2-(1,3-benzoxazol-2-ylamino)spiro[1,6,7,8-tetrahydroquinazoline-4,1'-cyclohexane]-5-one, Galactokinase, ... | Authors: | Mackinnon, S.R, Bezerra, G.A, Zhang, M, Foster, W, Krojer, T, Brandao-Neto, J, Douangamath, A, Arrowsmith, C, Edwards, A, Bountra, C, Brennan, P, Lai, K, Yue, W.W. | Deposit date: | 2020-06-20 | Release date: | 2020-07-29 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Fragment Screening Reveals Starting Points for Rational Design of Galactokinase 1 Inhibitors to Treat Classic Galactosemia. Acs Chem.Biol., 16, 2021
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5HLZ
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![BU of 5hlz by Molmil](/molmil-images/mine/5hlz) | |
6HA9
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![BU of 6ha9 by Molmil](/molmil-images/mine/6ha9) | |
6G6O
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![BU of 6g6o by Molmil](/molmil-images/mine/6g6o) | Crystal structure of the computationally designed Ika8 protein: crystal packing No.1 in P63 | Descriptor: | GLYCEROL, Ika8 | Authors: | Noguchi, H, Addy, C, Simoncini, D, Van Meervelt, L, Schiex, T, Zhang, K.Y.J, Tame, J.R.H, Voet, A.R.D. | Deposit date: | 2018-04-01 | Release date: | 2018-11-28 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.05 Å) | Cite: | Computational design of symmetrical eight-bladed beta-propeller proteins. IUCrJ, 6, 2019
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5VUW
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![BU of 5vuw by Molmil](/molmil-images/mine/5vuw) | Structure of human neuronal nitric oxide synthase heme domain in complex with 7-(((3-(Dimethylamino)benzyl)amino)methyl)quinolin-2-amine | Descriptor: | 5,6,7,8-TETRAHYDROBIOPTERIN, 7-[[[3-(dimethylamino)phenyl]methylamino]methyl]quinolin-2-amine, Nitric oxide synthase, ... | Authors: | Huiying, L, Thomas, L.P. | Deposit date: | 2017-05-19 | Release date: | 2017-08-23 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.03 Å) | Cite: | Hydrophilic, Potent, and Selective 7-Substituted 2-Aminoquinolines as Improved Human Neuronal Nitric Oxide Synthase Inhibitors. J. Med. Chem., 60, 2017
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7M0N
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![BU of 7m0n by Molmil](/molmil-images/mine/7m0n) | The crystal structure of wild type PA endonuclease (A/Vietnam/1203/2004) in complex with Raltegravir | Descriptor: | GLYCEROL, MANGANESE (II) ION, N-(4-fluorobenzyl)-5-hydroxy-1-methyl-2-(1-methyl-1-{[(5-methyl-1,3,4-oxadiazol-2-yl)carbonyl]amino}ethyl)-6-oxo-1,6-di hydropyrimidine-4-carboxamide, ... | Authors: | Cuypers, M.G, Slavish, P.J, Yun, M.K, Dubois, R, Rankovic, Z, White, S.W. | Deposit date: | 2021-03-11 | Release date: | 2022-03-02 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (2.4 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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8BFM
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![BU of 8bfm by Molmil](/molmil-images/mine/8bfm) | Crystal structure of human calmodulin-dependent protein kinase 1D (CAMK1D) in complex with FZ331 | Descriptor: | Calcium/calmodulin-dependent protein kinase type 1D, SULFATE ION, pyrazolo[5,1-a]phthalazin-6-amine | Authors: | Kraemer, A, Zhu, W.F, Hernandez-Olmos, V, Proschak, E, Knapp, S, Structural Genomics Consortium (SGC) | Deposit date: | 2022-10-26 | Release date: | 2022-11-23 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Structure of human WDR5 and pVHL:ElonginC:ElonginB bound to PROTAC with PEG linker (conformation #2) To Be Published
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7QNU
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![BU of 7qnu by Molmil](/molmil-images/mine/7qnu) | SMYD3 in complex with fragment FL08619 | Descriptor: | BENZOYL-FORMIC ACID, Histone-lysine N-methyltransferase SMYD3, S-ADENOSYLMETHIONINE, ... | Authors: | Lund, B.A, Cederfelt, D, Dobritzsch, D. | Deposit date: | 2021-12-22 | Release date: | 2023-04-05 | Last modified: | 2024-04-24 | Method: | X-RAY DIFFRACTION (1.64 Å) | Cite: | Identification of fragments targeting SMYD3 using highly sensitive kinetic and multiplexed biosensor-based screening Rsc Med Chem, 2024
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5HMC
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![BU of 5hmc by Molmil](/molmil-images/mine/5hmc) | Crystal structure of S. sahachiroi AziG complexed with 5-methyl naphthoic acid | Descriptor: | 5-methylnaphthalene-1-carboxylic acid, Azi13, SULFATE ION | Authors: | Zhang, Y, Erb, M.S, Ealick, S.E. | Deposit date: | 2016-01-15 | Release date: | 2016-02-03 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Polyketide Ring Expansion Mediated by a Thioesterase, Chain Elongation and Cyclization Domain, in Azinomycin Biosynthesis: Characterization of AziB and AziG. Biochemistry, 55, 2016
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6QOA
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![BU of 6qoa by Molmil](/molmil-images/mine/6qoa) | Crystal structure of TrmD, a tRNA-(N1G37) methyltransferase, from Mycobacterium abscessus in complex with Fragment 5 (Isoxazole-5-carboxamide) | Descriptor: | 1,2-oxazole-5-carboxamide, tRNA (guanine-N(1)-)-methyltransferase | Authors: | Thomas, S.E, Whitehouse, A.J, Coyne, A.G, Abell, C, Mendes, V, Blundell, T.L. | Deposit date: | 2019-02-12 | Release date: | 2020-03-04 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.93 Å) | Cite: | Fragment-based discovery of a new class of inhibitors targeting mycobacterial tRNA modification. Nucleic Acids Res., 48, 2020
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8T5W
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![BU of 8t5w by Molmil](/molmil-images/mine/8t5w) | |
8TCD
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![BU of 8tcd by Molmil](/molmil-images/mine/8tcd) | Structure of Alistipes sp. 3-Keto-beta-glucopyranoside-1,2-Lyase AL1 | Descriptor: | ACETATE ION, COBALT (II) ION, GLYCEROL, ... | Authors: | Lazarski, A.C, Worrall, L.J, Strynadka, N.C.J. | Deposit date: | 2023-06-30 | Release date: | 2024-06-12 | Last modified: | 2024-07-17 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | An alternative broad-specificity pathway for glycan breakdown in bacteria. Nature, 631, 2024
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