5G44
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![BU of 5g44 by Molmil](/molmil-images/mine/5g44) | Ligand complex of RORg LBD | Descriptor: | (4-pyrimidin-5-ylphenyl)methanol, 4-amino-N-(1,3-thiazol-2-yl)benzenesulfonamide, 8-methoxy-2,3-dimethylquinoxalin-5-ol, ... | Authors: | Xue, Y, Guo, H, Hillertz, P. | Deposit date: | 2016-05-04 | Release date: | 2016-08-03 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.84 Å) | Cite: | Fragment Screening of Rorgammat Using Cocktail Crystallography: Identification of Simultaneous Binding of Multiple Fragments. Chemmedchem, 11, 2016
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3LEF
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![BU of 3lef by Molmil](/molmil-images/mine/3lef) | Crystal structure of HIV epitope-scaffold 4E10_S0_1Z6NA_001 | Descriptor: | 1,2-ETHANEDIOL, Uncharacterized protein 4E10_S0_1Z6NA_001 (T18) | Authors: | Holmes, M.A. | Deposit date: | 2010-01-14 | Release date: | 2010-09-22 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Computational Design of Epitope-Scaffolds Allows Induction of Antibodies Specific for a Poorly Immunogenic HIV Vaccine Epitope. Structure, 18, 2010
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5HJ2
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![BU of 5hj2 by Molmil](/molmil-images/mine/5hj2) | Integrin alpha2beta1 I-domain | Descriptor: | CALCIUM ION, CHLORIDE ION, DI(HYDROXYETHYL)ETHER, ... | Authors: | Brown, K.L, Banerjee, S. | Deposit date: | 2016-01-12 | Release date: | 2017-04-12 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (2.153 Å) | Cite: | Salt-bridge modulates differential calcium-mediated ligand binding to integrin alpha 1- and alpha 2-I domains. Sci Rep, 8, 2018
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3L9H
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![BU of 3l9h by Molmil](/molmil-images/mine/3l9h) | X-ray structure of mitotic kinesin-5 (KSP, KIF11, Eg5)in complex with the hexahydro-2H-pyrano[3,2-c]quinoline EMD 534085 | Descriptor: | 1-[2-(dimethylamino)ethyl]-3-{[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl}urea, ADENOSINE-5'-DIPHOSPHATE, Kinesin-like protein KIF11 | Authors: | Knoechel, T. | Deposit date: | 2010-01-05 | Release date: | 2010-03-02 | Last modified: | 2024-03-20 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | The discovery and optimization of hexahydro-2H-pyrano[3,2-c]quinolines (HHPQs) as potent and selective inhibitors of the mitotic kinesin-5. Bioorg.Med.Chem.Lett., 20, 2010
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5HEZ
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![BU of 5hez by Molmil](/molmil-images/mine/5hez) | JAK2 kinase (JH1 domain) mutant P1057A in complex with TG101209 | Descriptor: | CHLORIDE ION, N-tert-butyl-3-[(5-methyl-2-{[4-(4-methylpiperazin-1-yl)phenyl]amino}pyrimidin-4-yl)amino]benzenesulfonamide, Tyrosine-protein kinase JAK2, ... | Authors: | Ultsch, M, Eigenbrot, C. | Deposit date: | 2016-01-06 | Release date: | 2016-11-09 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (2.66 Å) | Cite: | Resolving TYK2 locus genotype-to-phenotype differences in autoimmunity. Sci Transl Med, 8, 2016
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5HG1
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![BU of 5hg1 by Molmil](/molmil-images/mine/5hg1) | Crystal Structure of Human Hexokinase 2 with cmpd 1, a C-2-substituted glucosamine | Descriptor: | 2-deoxy-2-{[(2E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino}-alpha-D-glucopyranose, 6-O-phosphono-beta-D-glucopyranose, CITRATE ANION, ... | Authors: | Campobasso, N, Zhao, B, Smallwood, A. | Deposit date: | 2016-01-07 | Release date: | 2016-03-30 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (2.76 Å) | Cite: | Discovery of a Novel 2,6-Disubstituted Glucosamine Series of Potent and Selective Hexokinase 2 Inhibitors. Acs Med.Chem.Lett., 7, 2016
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3LPB
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![BU of 3lpb by Molmil](/molmil-images/mine/3lpb) | Crystal structure of Jak2 complexed with a potent 2,8-diaryl-quinoxaline inhibitor | Descriptor: | N-methyl-4-[3-(3,4,5-trimethoxyphenyl)quinoxalin-5-yl]benzenesulfonamide, Tyrosine-protein kinase JAK2 | Authors: | Tavares, G.A, Pissot-Soldermann, C, Gerspacher, M, Furet, P, Kroemer, M. | Deposit date: | 2010-02-05 | Release date: | 2010-04-28 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Discovery and SAR of potent, orally available 2,8-diaryl-quinoxalines as a new class of JAK2 inhibitors Bioorg.Med.Chem.Lett., 20, 2010
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5HH5
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![BU of 5hh5 by Molmil](/molmil-images/mine/5hh5) | |
6UFD
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![BU of 6ufd by Molmil](/molmil-images/mine/6ufd) | |
7LXA
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![BU of 7lxa by Molmil](/molmil-images/mine/7lxa) | T4 lysozyme mutant L99A | Descriptor: | (2-methylprop-2-en-1-yl)benzene, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, BETA-MERCAPTOETHANOL, ... | Authors: | Kamenik, A.S, Singh, I, Lak, P, Balius, T.E, Liedl, K.R, Shoichet, B.K. | Deposit date: | 2021-03-03 | Release date: | 2021-08-25 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.07 Å) | Cite: | Energy penalties enhance flexible receptor docking in a model cavity. Proc.Natl.Acad.Sci.USA, 118, 2021
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6TYM
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![BU of 6tym by Molmil](/molmil-images/mine/6tym) | KEAP1 Kelch domain in complex with Compound 9 | Descriptor: | (3S)-3-[2-(benzenecarbonyl)-5-methyl-1,2,3,4-tetrahydroisoquinolin-7-yl]-3-(1-ethyl-4-methyl-1H-benzotriazol-5-yl)propanoic acid, DIMETHYL SULFOXIDE, GLYCEROL, ... | Authors: | Marcotte, D.J. | Deposit date: | 2019-08-09 | Release date: | 2020-01-15 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.422 Å) | Cite: | Design, synthesis and identification of novel, orally bioavailable non-covalent Nrf2 activators. Bioorg.Med.Chem.Lett., 30, 2020
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3LHP
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![BU of 3lhp by Molmil](/molmil-images/mine/3lhp) | |
6UFC
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![BU of 6ufc by Molmil](/molmil-images/mine/6ufc) | |
6TYP
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![BU of 6typ by Molmil](/molmil-images/mine/6typ) | KEAP1 Kelch domain in complex with Compound 2 | Descriptor: | (3S)-3-[2-(benzenecarbonyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]-3-(1-ethyl-4-methyl-1H-benzotriazol-5-yl)propanoic acid, FORMIC ACID, Kelch-like ECH-associated protein 1 | Authors: | Marcotte, D.J. | Deposit date: | 2019-08-09 | Release date: | 2020-01-15 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Design, synthesis and identification of novel, orally bioavailable non-covalent Nrf2 activators. Bioorg.Med.Chem.Lett., 30, 2020
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3LH2
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![BU of 3lh2 by Molmil](/molmil-images/mine/3lh2) | |
5HNE
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![BU of 5hne by Molmil](/molmil-images/mine/5hne) | X-RAY CRYSTAL STRUCTURE OF HUMAN MITOCHONDRIAL BRANCHED CHAIN AMINOTRANSFERASE (BCATM) COMPLEXED WITH A 2-ARYL BENZIMIDAZOLE COMPOUND AND AN INTERNAL ALDIMINE LINKED PLP COFACTOR | Descriptor: | 1,2-ETHANEDIOL, 1-[(1R,3S)-3-{[(5-bromothiophen-2-yl)carbonyl]amino}cyclohexyl]-N-methyl-2-(pyridin-2-yl)-1H-benzimidazole-5-carboxamide, Branched-chain-amino-acid aminotransferase, ... | Authors: | Somers, D.O. | Deposit date: | 2016-01-18 | Release date: | 2016-05-04 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (2.04 Å) | Cite: | Discovery and Optimization of Potent, Selective, and in Vivo Efficacious 2-Aryl Benzimidazole BCATm Inhibitors. Acs Med.Chem.Lett., 7, 2016
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6U9X
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![BU of 6u9x by Molmil](/molmil-images/mine/6u9x) | Structure of T. brucei MERS1-RNA complex | Descriptor: | Mitochondrial edited mRNA stability factor 1, RNA (5'-R(*GP*AP*GP*AP*GP*GP*GP*GP*GP*UP*U)-3') | Authors: | Schumacher, M.A. | Deposit date: | 2019-09-09 | Release date: | 2019-11-06 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Structures of MERS1, the 5' processing enzyme of mitochondrial mRNAs inTrypanosoma brucei. Rna, 26, 2020
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7LQD
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![BU of 7lqd by Molmil](/molmil-images/mine/7lqd) | Structure of Human MPS1 (TTK) covalently bound to RMS-07 inhibitor | Descriptor: | 2-[2-(2-METHOXY-ETHOXY)-ETHOXY]-ETHOXYL, Dual specificity protein kinase TTK or monopolar spindle 1 kinase, GLYCEROL, ... | Authors: | Santiago, A.S, dos Reis, C.V, Serafim, R.A.M, Massirer, K.B, Arruda, P, Edwards, A.M, Counago, R.M, Structural Genomics Consortium (SGC) | Deposit date: | 2021-02-13 | Release date: | 2022-02-16 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Development of the First Covalent Monopolar Spindle Kinase 1 (MPS1/TTK) Inhibitor. J.Med.Chem., 65, 2022
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3LF9
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![BU of 3lf9 by Molmil](/molmil-images/mine/3lf9) | Crystal structure of HIV epitope-scaffold 4E10_D0_1IS1A_001_C | Descriptor: | 4E10_D0_1IS1A_001_C (T161) | Authors: | Holmes, M.A. | Deposit date: | 2010-01-16 | Release date: | 2010-09-22 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Computational Design of Epitope-Scaffolds Allows Induction of Antibodies Specific for a Poorly Immunogenic HIV Vaccine Epitope. Structure, 18, 2010
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3LN1
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![BU of 3ln1 by Molmil](/molmil-images/mine/3ln1) | Structure of celecoxib bound at the COX-2 active site | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 4-[5-(4-METHYLPHENYL)-3-(TRIFLUOROMETHYL)-1H-PYRAZOL-1-YL]BENZENESULFONAMIDE, ... | Authors: | Kiefer, J.R, Kurumbail, R.G, Stallings, W.C, Pawlitz, J.L. | Deposit date: | 2010-02-01 | Release date: | 2010-10-27 | Last modified: | 2020-07-29 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | The novel benzopyran class of selective cyclooxygenase-2 inhibitors. Part 2: The second clinical candidate having a shorter and favorable human half-life. Bioorg.Med.Chem.Lett., 20, 2010
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6U4R
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![BU of 6u4r by Molmil](/molmil-images/mine/6u4r) | Crystal structure of Equine Serum Albumin complex with ketoprofen | Descriptor: | (2S)-2-[3-(benzenecarbonyl)phenyl]propanoic acid, SULFATE ION, Serum albumin, ... | Authors: | Czub, M.P, Handing, K.B, Shabalin, I.G, Satchell, K.J, Joachimiak, A, Minor, W, Center for Structural Genomics of Infectious Diseases (CSGID) | Deposit date: | 2019-08-26 | Release date: | 2019-09-04 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.45 Å) | Cite: | Albumin-Based Transport of Nonsteroidal Anti-Inflammatory Drugs in Mammalian Blood Plasma. J.Med.Chem., 63, 2020
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5HP7
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![BU of 5hp7 by Molmil](/molmil-images/mine/5hp7) | Crystal structures of RidA in the apo form | Descriptor: | Reactive Intermediate Deaminase A, chloroplastic | Authors: | Xie, W, Liu, X. | Deposit date: | 2016-01-20 | Release date: | 2016-10-12 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Crystal structures of RidA, an important enzyme for the prevention of toxic side products Sci Rep, 6, 2016
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6U08
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![BU of 6u08 by Molmil](/molmil-images/mine/6u08) | |
7MBL
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![BU of 7mbl by Molmil](/molmil-images/mine/7mbl) | Crystal structure of Equine Serum Albumin in complex with Cobalt (II) | Descriptor: | COBALT (II) ION, SULFATE ION, Serum albumin | Authors: | Shabalin, I.G, Czub, M.P, Handing, K.B, Cymborowski, M.T, Grabowski, M, Cooper, D.R, Minor, W, Center for Structural Genomics of Infectious Diseases (CSGID) | Deposit date: | 2021-03-31 | Release date: | 2021-04-14 | Last modified: | 2024-07-03 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Structural and biochemical characterisation of Co 2+ -binding sites on serum albumins and their interplay with fatty acids. Chem Sci, 14, 2023
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5HYM
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![BU of 5hym by Molmil](/molmil-images/mine/5hym) | 3-Hydroxybenzoate 6-hydroxylase from Rhodococcus jostii in complex with phosphatidylinositol | Descriptor: | CHLORIDE ION, FLAVIN-ADENINE DINUCLEOTIDE, Phosphatidylinositol, ... | Authors: | Orru, R, Montersino, S, Mattevi, A, van Berkel, W.J.H. | Deposit date: | 2016-02-01 | Release date: | 2017-02-01 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | 3-Hydroxybenzoate 6-Hydroxylase from Rhodococcus jostii RHA1 Contains a Phosphatidylinositol Cofactor. Front Microbiol, 8, 2017
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