7AIO
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![BU of 7aio by Molmil](/molmil-images/mine/7aio) | Structure of Human Potassium Chloride Transporter KCC3 S45D/T940D/T997D in NaCl (Subclass) | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Solute carrier family 12 member 6, beta-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose | Authors: | Chi, G, Man, H, Ebenhoch, R, Reggiano, G, Pike, A.C.W, Wang, D, McKinley, G, Mukhopadhyay, S.M.M, MacLean, E.M, Chalk, R, Moreau, C, Snee, M, Bohstedt, T, Singh, N.K, Abrusci, P, Arrowsmith, C.H, Bountra, C, Edwards, A.M, Marsden, B.D, Burgess-Brown, N.A, DiMaio, F, Duerr, K.L, Structural Genomics Consortium (SGC) | Deposit date: | 2020-09-28 | Release date: | 2021-06-02 | Last modified: | 2021-07-28 | Method: | ELECTRON MICROSCOPY (3.31 Å) | Cite: | Phospho-regulation, nucleotide binding and ion access control in potassium-chloride cotransporters. Embo J., 40, 2021
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6VKT
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8I6D
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![BU of 8i6d by Molmil](/molmil-images/mine/8i6d) | Crystal structure of Mycobacterium tuberculosis Uracil-DNA glycosylase in complex with 5-Hydroxy-2,4(1H,3H)-pyrimidinedione, Form VI | Descriptor: | 1,2-ETHANEDIOL, 5-oxidanyl-1~{H}-pyrimidine-2,4-dione, DI(HYDROXYETHYL)ETHER, ... | Authors: | Raj, P, Paul, A, Gopal, B. | Deposit date: | 2023-01-27 | Release date: | 2023-07-12 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Crystal structures of non-uracil ring fragments in complex with Mycobacterium tuberculosis uracil DNA glycosylase (MtUng) as a starting point for novel inhibitor design: A case study with the barbituric acid fragment. Eur.J.Med.Chem., 258, 2023
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4R4P
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![BU of 4r4p by Molmil](/molmil-images/mine/4r4p) | Crystal Structure of the VS ribozyme-A756G mutant | Descriptor: | MAGNESIUM ION, VS ribozyme RNA | Authors: | Piccirilli, J.A, Suslov, N.B, Dasgupta, S, Huang, H, Lilley, D.M.J, Rice, P.A. | Deposit date: | 2014-08-19 | Release date: | 2015-09-30 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (3.07 Å) | Cite: | Crystal structure of the Varkud satellite ribozyme. Nat.Chem.Biol., 11, 2015
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7AMZ
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![BU of 7amz by Molmil](/molmil-images/mine/7amz) | Crystal structure of human Butyrylcholinesterase in complex with N-((2S,3R)-4-((2,2-dimethylpropyl)amino)-3-hydroxy-1-phenylbutan-2-yl)-2,2-diphenylacetamide | Descriptor: | 2,2-dimethylpropyl-[(2~{R},3~{S})-3-(2,2-diphenylethanoylamino)-2-oxidanyl-4-phenyl-butyl]azanium, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | Authors: | Brazzolotto, X, Pasieka, A, Panek, D, Wieckowska, A. | Deposit date: | 2020-10-10 | Release date: | 2021-05-26 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.25 Å) | Cite: | Discovery of multifunctional anti-Alzheimer's agents with a unique mechanism of action including inhibition of the enzyme butyrylcholinesterase and gamma-aminobutyric acid transporters. Eur.J.Med.Chem., 218, 2021
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8S2Q
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![BU of 8s2q by Molmil](/molmil-images/mine/8s2q) | MSOX movie series dataset 2 (1.14 MGy) for as isolated BrJNiR (Cu containing nitrite reductase (NirK) from Bradyrhizobium japonicum USDA110) at pH 8. | Descriptor: | COPPER (II) ION, Copper-containing nitrite reductase, SULFATE ION, ... | Authors: | Rose, S.L, Ferroni, F.M, Horrell, S, Brondino, C.D, Eady, R.R, Jaho, S, Hough, M.A, Owen, A.L, Antonyuk, S.V, Hasnain, S.S. | Deposit date: | 2024-02-18 | Release date: | 2024-07-24 | Method: | X-RAY DIFFRACTION (1.05 Å) | Cite: | Spectroscopically validated pH-dependent MSOX movies provide detailed mechanism of copper nitrite reductases. J.Mol.Biol., 2024
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5UOW
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![BU of 5uow by Molmil](/molmil-images/mine/5uow) | Triheteromeric NMDA receptor GluN1/GluN2A/GluN2B in complex with glycine, glutamate, MK-801 and a GluN2B-specific Fab, at pH 6.5 | Descriptor: | (5S,10R)-5-methyl-10,11-dihydro-5H-5,10-epiminodibenzo[a,d][7]annulene, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, GLUTAMIC ACID, ... | Authors: | Lu, W, Du, J, Goehring, A, Gouaux, E. | Deposit date: | 2017-02-01 | Release date: | 2017-03-22 | Last modified: | 2020-07-29 | Method: | ELECTRON MICROSCOPY (4.5 Å) | Cite: | Cryo-EM structures of the triheteromeric NMDA receptor and its allosteric modulation. Science, 355, 2017
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8S5Y
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![BU of 8s5y by Molmil](/molmil-images/mine/8s5y) | MSOX movie series dataset 40 (22.8 MGy) for as isolated BrJNiR (Cu containing nitrite reductase (NirK) from Bradyrhizobium japonicum USDA110) at pH 8. | Descriptor: | COPPER (II) ION, Copper-containing nitrite reductase, SULFATE ION, ... | Authors: | Rose, S.L, Ferroni, F.M, Horrell, S, Brondino, C.D, Eady, R.R, Jaho, S, Hough, M.A, Owen, A.L, Antonyuk, S.V, Hasnain, S.S. | Deposit date: | 2024-02-26 | Release date: | 2024-07-24 | Method: | X-RAY DIFFRACTION (1.3 Å) | Cite: | Spectroscopically validated pH-dependent MSOX movies provide detailed mechanism of copper nitrite reductases. J.Mol.Biol., 2024
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7ZQC
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![BU of 7zqc by Molmil](/molmil-images/mine/7zqc) | Monomeric PSI of Chlamydomonas reinhardtii at 2.31 A resolution | Descriptor: | (1R,3R)-6-{(3E,5E,7E,9E,11E,13E,15E,17E)-18-[(1S,4R,6R)-4-HYDROXY-2,2,6-TRIMETHYL-7-OXABICYCLO[4.1.0]HEPT-1-YL]-3,7,12,16-TETRAMETHYLOCTADECA-1,3,5,7,9,11,13,15,17-NONAENYLIDENE}-1,5,5-TRIMETHYLCYCLOHEXANE-1,3-DIOL, (3R,3'R,6S)-4,5-DIDEHYDRO-5,6-DIHYDRO-BETA,BETA-CAROTENE-3,3'-DIOL, (3S,5R,6S,3'S,5'R,6'S)-5,6,5',6'-DIEPOXY-5,6,5',6'- TETRAHYDRO-BETA,BETA-CAROTENE-3,3'-DIOL, ... | Authors: | Naschberger, A, Amunts, A. | Deposit date: | 2022-04-29 | Release date: | 2022-11-23 | Method: | ELECTRON MICROSCOPY (2.31 Å) | Cite: | Algal photosystem I dimer and high-resolution model of PSI-plastocyanin complex. Nat.Plants, 8, 2022
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2VMF
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![BU of 2vmf by Molmil](/molmil-images/mine/2vmf) | Structural and biochemical evidence for a boat-like transition state in beta-mannosidases | Descriptor: | (5R,6R,7S,8R)-5-(HYDROXYMETHYL)-5,6,7,8-TETRAHYDROIMIDAZO[1,2-A]PYRIDINE-6,7,8-TRIOL, 1,2-ETHANEDIOL, BETA-MANNOSIDASE, ... | Authors: | Tailford, L.E, Offen, W.A, Smith, N.L, Dumon, C, Moreland, C, Gratien, J, Heck, M.P, Stick, R.V, Bleriot, Y, Vasella, A, Gilbert, H.J, Davies, G.J. | Deposit date: | 2008-01-25 | Release date: | 2008-04-01 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Structural and Biochemical Evidence for a Boat-Like Transition State in Beta-Mannosidases. Nat.Chem.Biol., 4, 2008
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7ZQD
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![BU of 7zqd by Molmil](/molmil-images/mine/7zqd) | Dimeric PSI of Chlamydomonas reinhardtii at 2.97 A resolution | Descriptor: | (1R,3R)-6-{(3E,5E,7E,9E,11E,13E,15E,17E)-18-[(1S,4R,6R)-4-HYDROXY-2,2,6-TRIMETHYL-7-OXABICYCLO[4.1.0]HEPT-1-YL]-3,7,12,16-TETRAMETHYLOCTADECA-1,3,5,7,9,11,13,15,17-NONAENYLIDENE}-1,5,5-TRIMETHYLCYCLOHEXANE-1,3-DIOL, (3R,3'R,6S)-4,5-DIDEHYDRO-5,6-DIHYDRO-BETA,BETA-CAROTENE-3,3'-DIOL, (3S,5R,6S,3'S,5'R,6'S)-5,6,5',6'-DIEPOXY-5,6,5',6'- TETRAHYDRO-BETA,BETA-CAROTENE-3,3'-DIOL, ... | Authors: | Naschberger, A, Amunts, A. | Deposit date: | 2022-04-29 | Release date: | 2022-11-23 | Method: | ELECTRON MICROSCOPY (2.97 Å) | Cite: | Algal photosystem I dimer and high-resolution model of PSI-plastocyanin complex. Nat.Plants, 8, 2022
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5V69
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6VS8
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4IBA
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![BU of 4iba by Molmil](/molmil-images/mine/4iba) | Bovine beta-lactoglobulin (isoform B) in complex with dodecyl sulphate (SDS) | Descriptor: | DODECYL SULFATE, GLYCEROL, beta-lactoglobulin | Authors: | Loch, J.I, Bonarek, P, Polit, A, Swiatek, S, Dziedzicka-Wasylewska, M, Lewinski, K. | Deposit date: | 2012-12-08 | Release date: | 2013-06-26 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | The differences in binding 12-carbon aliphatic ligands by bovine beta-lactoglobulin isoform A and B studied by isothermal titration calorimetry and X-ray crystallography J.Mol.Recognit., 26, 2013
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5CYI
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![BU of 5cyi by Molmil](/molmil-images/mine/5cyi) | CDK2/Cyclin A covalent complex with 6-(cyclohexylmethoxy)-N-(4-(vinylsulfonyl)phenyl)-9H-purin-2-amine (NU6300) | Descriptor: | 6-(cyclohexylmethoxy)-N-[4-(ethylsulfonyl)phenyl]-9H-purin-2-amine, Cyclin-A2, Cyclin-dependent kinase 2 | Authors: | Anscombe, E, Meschini, E, Vidal, R.M, Martin, M.P, Staunton, D, Geitmann, M, Danielson, U.H, Stanley, W.A, Wang, L.Z, Reuillon, T, Golding, B.T, Cano, C, Newell, D.R, Noble, M.E.M, Wedge, S.R, Endicott, J.A, Griffin, R.J. | Deposit date: | 2015-07-30 | Release date: | 2015-09-16 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Identification and Characterization of an Irreversible Inhibitor of CDK2. Chem.Biol., 22, 2015
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6VSF
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![BU of 6vsf by Molmil](/molmil-images/mine/6vsf) | Mycobacterium tuberculosis dihydrofolate reductase in complex with 4-(3,4-dihydro-2H-benzo[b][1,4]dioxepin-7-yl)-4-oxobutanoic acid(fragment 16) | Descriptor: | 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-oxobutanoic acid, COBALT (II) ION, Dihydrofolate reductase, ... | Authors: | Ribeiro, J.A, Dias, M.V.B. | Deposit date: | 2020-02-11 | Release date: | 2020-07-15 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.012 Å) | Cite: | Using a Fragment-Based Approach to Identify Alternative Chemical Scaffolds Targeting Dihydrofolate Reductase fromMycobacterium tuberculosis. Acs Infect Dis., 6, 2020
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4ID0
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![BU of 4id0 by Molmil](/molmil-images/mine/4id0) | Crystal structure of a glutathione transferase family member from Pseudomonas fluorescens Pf-5, target EFI-900011, with bound glutathione sulfinic acid (gso2h) and acetate | Descriptor: | ACETATE ION, GLYCEROL, Glutathione S-transferase-like protein YibF, ... | Authors: | Vetting, M.W, Sauder, J.M, Morisco, L.L, Wasserman, S.R, Sojitra, S, Imker, H.J, Burley, S.K, Gerlt, J.A, Almo, S.C, Enzyme Function Initiative (EFI) | Deposit date: | 2012-12-11 | Release date: | 2012-12-26 | Last modified: | 2023-12-06 | Method: | X-RAY DIFFRACTION (1.1 Å) | Cite: | Crystal structure of a glutathione transferase family member from Pseudomonas fluorescens Pf-5, target EFI-900011, with bound glutathione sulfinic acid (gso2h) and acetate To be Published
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4IB7
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![BU of 4ib7 by Molmil](/molmil-images/mine/4ib7) | Bovine beta-lactoglobulin (isoform A) in complex with dodecyltrimethylammonium (DTAC) | Descriptor: | DODECANE-TRIMETHYLAMINE, beta-lactoglobulin | Authors: | Loch, J.I, Bonarek, P, Polit, A, Swiatek, S, Dziedzicka-Wasylewska, M, Lewinski, K. | Deposit date: | 2012-12-08 | Release date: | 2013-06-26 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | The differences in binding 12-carbon aliphatic ligands by bovine beta-lactoglobulin isoform A and B studied by isothermal titration calorimetry and X-ray crystallography J.Mol.Recognit., 26, 2013
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6VVV
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![BU of 6vvv by Molmil](/molmil-images/mine/6vvv) | Crystal structure of a Mycobacterium smegmatis transcription initiation complex with Rifampicin-resistant RNA polymerase | Descriptor: | DNA (26-MER), DNA (31-MER), DNA-directed RNA polymerase subunit alpha, ... | Authors: | Lilic, M, Darst, S.A, Campbell, E.A. | Deposit date: | 2020-02-18 | Release date: | 2020-10-21 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (3.2 Å) | Cite: | The antibiotic sorangicin A inhibits promoter DNA unwinding in a Mycobacterium tuberculosis rifampicin-resistant RNA polymerase. Proc.Natl.Acad.Sci.USA, 117, 2020
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5DFV
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4IEL
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![BU of 4iel by Molmil](/molmil-images/mine/4iel) | Crystal structure of a glutathione s-transferase family protein from burkholderia ambifaria, target efi-507141, with bound glutathione | Descriptor: | GLUTATHIONE, Glutathione S-transferase, N-terminal domain protein, ... | Authors: | Vetting, M.W, Toro, R, Bhosle, R, Al Obaidi, N.F, Morisco, L.L, Wasserman, S.R, Sojitra, S, Stead, M, Washington, E, Scott Glenn, A, Chowdhury, S, Evans, B, Hammonds, J, Hillerich, B, Love, J, Seidel, R.D, Imker, H.J, Armstrong, R.N, Gerlt, J.A, Almo, S.C, Enzyme Function Initiative (EFI) | Deposit date: | 2012-12-13 | Release date: | 2012-12-26 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Crystal structure of a glutathione s-transferase family protein from burkholderia ambifaria, target efi-507141, with bound glutathione To be Published
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5JRF
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![BU of 5jrf by Molmil](/molmil-images/mine/5jrf) | Crystal structure of the light-driven sodium pump KR2 bound with iodide ions | Descriptor: | EICOSANE, IODIDE ION, Sodium pumping rhodopsin | Authors: | Melnikov, I, Polovinkin, V, Kovalev, K, Shevchenko, V, Gushchin, I, Popov, A, Gordeliy, V. | Deposit date: | 2016-05-06 | Release date: | 2017-05-31 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Fast iodide-SAD phasing for high-throughput membrane protein structure determination. Sci Adv, 3, 2017
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3WL9
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![BU of 3wl9 by Molmil](/molmil-images/mine/3wl9) | HLA-A24 in complex with HIV-1 Nef126-10(8I10F) | Descriptor: | Beta-2-microglobulin, HLA class I histocompatibility antigen, A-24 alpha chain, ... | Authors: | Shimizu, A, Fukai, S, Yamagata, A, Iwamoto, A, Han, C. | Deposit date: | 2013-11-08 | Release date: | 2014-06-11 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (1.66 Å) | Cite: | Switching and emergence of CTL epitopes in HIV-1 infection Retrovirology, 11, 2014
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5D1K
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![BU of 5d1k by Molmil](/molmil-images/mine/5d1k) | Crystal Structure of UbcH5B in Complex with the RING-U5BR Fragment of AO7 | Descriptor: | 1,2-ETHANEDIOL, DI(HYDROXYETHYL)ETHER, E3 ubiquitin-protein ligase RNF25, ... | Authors: | Liang, Y.-H, Li, S, Weissman, A.M, Ji, X. | Deposit date: | 2015-08-04 | Release date: | 2015-10-28 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.78 Å) | Cite: | Insights into Ubiquitination from the Unique Clamp-like Binding of the RING E3 AO7 to the E2 UbcH5B. J.Biol.Chem., 290, 2015
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7ZHR
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![BU of 7zhr by Molmil](/molmil-images/mine/7zhr) | |