7RG6
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![BU of 7rg6 by Molmil](/molmil-images/mine/7rg6) | Importin alpha2 in complex with ORF4B Bat coronavirus HKU5 | Descriptor: | Importin subunit alpha-1, Non-structural protein ORF4b | Authors: | Foster, J.K, Tsimbalyuk, S, Roby, J.A, Aragao, D, Forwood, J.K. | Deposit date: | 2021-07-14 | Release date: | 2021-08-25 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | MERS-CoV ORF4b employs an unusual binding mechanism to target IMP alpha and block innate immunity. Nat Commun, 13, 2022
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8B47
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![BU of 8b47 by Molmil](/molmil-images/mine/8b47) | Crystal structure of NAD kinase 1 from Listeria monocytogenes in complex with a cyclic di-adenosine derivative | Descriptor: | (1~{R},23~{R},24~{S},25~{R})-14-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl]-7-azanyl-24,25-bis(oxidanyl)-20,20-bis(oxidanylidene)-26-oxa-20$l^{6}-thia-2,4,6,9,14,17,21-heptazatetracyclo[21.2.1.0^{2,10}.0^{3,8}]hexacosa-3,5,7,9-tetraen-11-yn-16-one, NAD kinase 1, PENTAETHYLENE GLYCOL, ... | Authors: | Gelin, M, Labesse, G. | Deposit date: | 2022-09-20 | Release date: | 2023-01-11 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.53 Å) | Cite: | Synthesis and structure-activity relationship studies of original cyclic diadenosine derivatives as nanomolar inhibitors of NAD kinase from pathogenic bacteria. Eur.J.Med.Chem., 246, 2023
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6BLE
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![BU of 6ble by Molmil](/molmil-images/mine/6ble) | Crystal Structure of the Human CAMKK2B in complex with CP673451 | Descriptor: | 1-{2-[5-(2-methoxyethoxy)-1H-benzimidazol-1-yl]quinolin-8-yl}piperidin-4-amine, Calcium/calmodulin-dependent protein kinase kinase 2, GLYCEROL | Authors: | Counago, R.M, dos Reis, C.V, de Souza, G.P, Ramos, P.Z, Drewry, D, Massirer, K.B, Arruda, P, Edwards, A.M, Elkins, J.M, Structural Genomics Consortium (SGC) | Deposit date: | 2017-11-10 | Release date: | 2017-11-29 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Crystal Structure of the Human CAMKK2B in complex with CP673451 To Be Published
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7RT0
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![BU of 7rt0 by Molmil](/molmil-images/mine/7rt0) | |
6Z62
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![BU of 6z62 by Molmil](/molmil-images/mine/6z62) | The RSL - sulfonato-calix[8]arene complex, P213 form, TRIS-HCl pH 8.5 | Descriptor: | Fucose-binding lectin protein, SULFATE ION, beta-D-fructopyranose, ... | Authors: | Ramberg, K, Engilberge, S, Crowley, P.B. | Deposit date: | 2020-05-27 | Release date: | 2021-04-14 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.156 Å) | Cite: | Facile Fabrication of Protein-Macrocycle Frameworks. J.Am.Chem.Soc., 143, 2021
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6QXA
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![BU of 6qxa by Molmil](/molmil-images/mine/6qxa) | Structure of membrane bound pyrophosphatase from Thermotoga maritima in complex with imidodiphosphate and N-[(2-amino-6-benzothiazolyl)methyl]-1H-indole-2-carboxamide (ATC) | Descriptor: | (4S,5S)-1,2-DITHIANE-4,5-DIOL, IMIDODIPHOSPHORIC ACID, K(+)-stimulated pyrophosphate-energized sodium pump, ... | Authors: | Vidilaseris, K, Goldman, A. | Deposit date: | 2019-03-07 | Release date: | 2019-04-10 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (3.41 Å) | Cite: | Asymmetry in catalysis byThermotoga maritimamembrane-bound pyrophosphatase demonstrated by a nonphosphorus allosteric inhibitor. Sci Adv, 5, 2019
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5VL8
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![BU of 5vl8 by Molmil](/molmil-images/mine/5vl8) | Coordination Chemistry within a Protein Host: Regulation of the Secondary Coordination Sphere | Descriptor: | COPPER (II) ION, GLYCEROL, Streptavidin, ... | Authors: | Mann, S.I, Heinisch, T, Ward, T.R, Borovik, A.S. | Deposit date: | 2017-04-25 | Release date: | 2018-04-18 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Coordination chemistry within a protein host: regulation of the secondary coordination sphere. Chem. Commun. (Camb.), 54, 2018
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7RG4
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![BU of 7rg4 by Molmil](/molmil-images/mine/7rg4) | Importin alpha2 in complex with p50 NLS | Descriptor: | Importin subunit alpha-1, Isoform 3 of Nuclear factor NF-kappa-B p105 subunit | Authors: | Smith, K.M, Tsimbalyuk, S, Aragao, D, Forwood, J.K. | Deposit date: | 2021-07-14 | Release date: | 2021-08-25 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | MERS-CoV ORF4b employs an unusual binding mechanism to target IMP alpha and block innate immunity. Nat Commun, 13, 2022
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8SZV
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![BU of 8szv by Molmil](/molmil-images/mine/8szv) | Crystal structure of pregnane X receptor ligand binding domain complexed with T0901317 analog SJPYT-318 | Descriptor: | N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-N-[(4-phenoxyphenyl)methyl]benzenesulfonamide, Nuclear receptor subfamily 1 group I member 2 | Authors: | Huber, A.D, Poudel, S, Miller, D.J, Li, Y, Chen, T. | Deposit date: | 2023-05-30 | Release date: | 2023-10-11 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Ligand flexibility and binding pocket malleability cooperate to allow selective PXR activation by analogs of a promiscuous nuclear receptor ligand. Structure, 31, 2023
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7RG3
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![BU of 7rg3 by Molmil](/molmil-images/mine/7rg3) | Importin alpha2 in complex with MERS ORF4B R37A mutant | Descriptor: | Importin subunit alpha-1, ORF4b | Authors: | Munasinghe, T.S, Tsimbalyuk, S, Roby, J.A, Aragao, D, Forwood, J.K. | Deposit date: | 2021-07-14 | Release date: | 2021-08-25 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | MERS-CoV ORF4b employs an unusual binding mechanism to target IMP alpha and block innate immunity. Nat Commun, 13, 2022
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6QTV
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![BU of 6qtv by Molmil](/molmil-images/mine/6qtv) | |
8T7Q
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![BU of 8t7q by Molmil](/molmil-images/mine/8t7q) | Identification of GDC-1971 (RLY-1971), a SHP2 inhibitor designed for the treatment of solid tumors | Descriptor: | 1-{3-[(2-chlorophenyl)sulfanyl]-1H-pyrazolo[3,4-b]pyrazin-6-yl}-4-methylpiperidin-4-amine, Tyrosine-protein phosphatase non-receptor type 11 | Authors: | Tang, Y, Nguyen, V, Wilbur, J.D. | Deposit date: | 2023-06-21 | Release date: | 2023-10-11 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Identification of GDC-1971 (RLY-1971), a SHP2 Inhibitor Designed for the Treatment of Solid Tumors. J.Med.Chem., 66, 2023
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7LDT
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6K97
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![BU of 6k97 by Molmil](/molmil-images/mine/6k97) | Crystal structure of fusion DH domain | Descriptor: | Fusion DH, SULFATE ION | Authors: | Kawasaki, D, Miyanaga, A, Chisuga, T, Kudo, F, Eguchi, T. | Deposit date: | 2019-06-14 | Release date: | 2019-11-27 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Functional and Structural Analyses of the Split-Dehydratase Domain in the Biosynthesis of Macrolactam Polyketide Cremimycin. Biochemistry, 58, 2019
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6BPD
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8BV0
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![BU of 8bv0 by Molmil](/molmil-images/mine/8bv0) | Binary complex between the NB-ARC domain from the Tomato immune receptor NRC1 and the SPRY domain-containing effector SS15 from the potato cyst nematode | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, NRC1, Truncated secreted SPRY domain-containing protein 15 (Fragment) | Authors: | Contreras, M.P, Pai, H, Muniyandi, S, Toghani, A, Lawson, D.M, Tumtas, Y, Duggan, C, Yuen, E.L.H, Stevenson, C.E.M, Harant, A, Wu, C.H, Bozkurt, T.O, Kamoun, S, Derevnina, L. | Deposit date: | 2022-12-01 | Release date: | 2022-12-21 | Last modified: | 2024-06-19 | Method: | X-RAY DIFFRACTION (4.5 Å) | Cite: | Resurrection of plant disease resistance proteins via helper NLR bioengineering. Sci Adv, 9, 2023
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5FVO
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![BU of 5fvo by Molmil](/molmil-images/mine/5fvo) | Structure of rat neuronal nitric oxide synthase heme domain in complex with 6-(2-(5-(3-methoxypropylamino)pyridin-3-yl)ethyl)-4- methylpyridin-2-amine | Descriptor: | 5,6,7,8-TETRAHYDROBIOPTERIN, 6-(2-(5-(3-methoxypropylamino)pyridin-3-yl)ethyl)-4-methylpyridin-2-amine, NITRIC OXIDE SYNTHASE, ... | Authors: | Li, H, Poulos, T.L. | Deposit date: | 2016-02-10 | Release date: | 2016-04-20 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.12 Å) | Cite: | Potent and Selective Human Neuronal Nitric Oxide Synthase Inhibition by Optimization of the 2-Aminopyridine-Based Scaffold with a Pyridine Linker. J.Med.Chem., 59, 2016
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6QU5
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![BU of 6qu5 by Molmil](/molmil-images/mine/6qu5) | Crystal Structure of Phosphofructokinase from Trypanosoma brucei in complex with an allosteric inhibitor ctcb12 | Descriptor: | 1-[(3,4-dichlorophenyl)methyl]imidazole, ATP-dependent 6-phosphofructokinase, CITRIC ACID, ... | Authors: | McNae, I.W, Dornan, J, Walkinshaw, M.D. | Deposit date: | 2019-02-26 | Release date: | 2020-03-18 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (3.4 Å) | Cite: | Fast acting allosteric phosphofructokinase inhibitors block trypanosome glycolysis and cure acute African trypanosomiasis in mice. Nat Commun, 12, 2021
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7RG5
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![BU of 7rg5 by Molmil](/molmil-images/mine/7rg5) | Importin alpha3 in complex with p50 NLS | Descriptor: | Importin subunit alpha-3, Isoform 3 of Nuclear factor NF-kappa-B p105 subunit | Authors: | Smith, K.M, Tsimbalyuk, S, Aragao, D, Forwood, J.K. | Deposit date: | 2021-07-14 | Release date: | 2021-08-25 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (2.15 Å) | Cite: | MERS-CoV ORF4b employs an unusual binding mechanism to target IMP alpha and block innate immunity. Nat Commun, 13, 2022
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6QP2
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![BU of 6qp2 by Molmil](/molmil-images/mine/6qp2) | Crystal structure of the PLP-bound C-S lyase from Staphylococcus hominis | Descriptor: | Aminotransferase, PYRIDOXAL-5'-PHOSPHATE, Polyhistidine tag | Authors: | Herman, R, Rudden, M, Wilkinson, A.J, Hanai, S, Thomas, G.H. | Deposit date: | 2019-02-13 | Release date: | 2020-03-04 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | The molecular basis of thioalcohol production in human body odour. Sci Rep, 10, 2020
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6GG5
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![BU of 6gg5 by Molmil](/molmil-images/mine/6gg5) | Crystal structure of M2 PYK in complex with Tryptophan. | Descriptor: | PHOSPHATE ION, POTASSIUM ION, Pyruvate kinase PKM, ... | Authors: | McNae, I.W, Yuan, M, Walkinshaw, M.D. | Deposit date: | 2018-05-02 | Release date: | 2018-05-23 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (3.2 Å) | Cite: | An allostatic mechanism for M2 pyruvate kinase as an amino-acid sensor. Biochem. J., 475, 2018
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6BPN
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![BU of 6bpn by Molmil](/molmil-images/mine/6bpn) | The crystal structure of the Ferric-Catecholate import receptor Fiu from E. coli K12: Open form (C2221) | Descriptor: | (20S)-2,5,8,11,14,17-HEXAMETHYL-3,6,9,12,15,18-HEXAOXAHENICOSANE-1,20-DIOL, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, CHLORIDE ION, ... | Authors: | Grinter, R. | Deposit date: | 2017-11-23 | Release date: | 2018-11-28 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | 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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5FHE
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![BU of 5fhe by Molmil](/molmil-images/mine/5fhe) | Crystal structure of Bacteroides Pif1 bound to ssDNA | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, DNA (5'-D(P*TP*TP*TP*TP*TP*TP*TP*TP*TP*T)-3'), MAGNESIUM ION, ... | Authors: | Zhou, X, Ren, W, Bharath, S.R, Song, H. | Deposit date: | 2015-12-22 | Release date: | 2016-03-30 | Last modified: | 2024-03-20 | Method: | X-RAY DIFFRACTION (2.9 Å) | Cite: | Structural and Functional Insights into the Unwinding Mechanism of Bacteroides sp Pif1 Cell Rep, 14, 2016
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6GIZ
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![BU of 6giz by Molmil](/molmil-images/mine/6giz) | PURPLE ACID PHYTASE FROM WHEAT ISOFORM B2 - SUBSTRATE COMPLEX | Descriptor: | 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | Authors: | Faba-Rodriguez, R, Brearley, C.A, Hemmings, A.M. | Deposit date: | 2018-05-15 | Release date: | 2019-11-27 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.54 Å) | Cite: | Structure of a cereal purple acid phytase provides new insights to phytate degradation in plants. Plant Commun., 3, 2022
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8Q2Z
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![BU of 8q2z by Molmil](/molmil-images/mine/8q2z) | |