7ZVQ
 
 | | Crystal structure of the carotenoid-binding protein domain from silkworm Bombyx mori (BmCBP) in the apoform, S206V mutant | | Descriptor: | Carotenoid-binding protein | | Authors: | Sluchanko, N.N, Boyko, K.M, Varfolomeeva, L.A, Slonimskiy, Y.B, Egorkin, N.A, Maksimov, E.G, Popov, V.O. | | Deposit date: | 2022-05-17 | | Release date: | 2022-10-26 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Structural basis for the carotenoid binding and transport function of a START domain.
Structure, 30, 2022
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5FZC
 | | Crystal structure of the catalytic domain of human JARID1B in complex with Maybridge fragment 4,5-dihydronaphtho(1,2-b)thiophene-2- carboxylicacid (N11181a) (ligand modelled based on PANDDA event map, SGC - Diamond I04-1 fragment screening) | | Descriptor: | 1,2-ETHANEDIOL, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, CHLORIDE ION, ... | | Authors: | Nowak, R, Krojer, T, Johansson, C, Kupinska, K, Szykowska, A, Pearce, N, Talon, R, Collins, P, Gileadi, C, Strain-Damerell, C, Burgess-Brown, N.A, Arrowsmith, C.H, Bountra, C, Edwards, A.M, von Delft, F, Brennan, P.E, Oppermann, U. | | Deposit date: | 2016-03-14 | | Release date: | 2016-03-30 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | Crystal Structure of the Catalytic Domain of Human Jarid1B in Complex with Maybridge Fragment 4,5-Dihydronaphtho(1,2-B)Thiophene-2-Carboxylicacid (N11181A) (Ligand Modelled Based on Pandda Event Map, Sgc - Diamond I04-1 Fragment Screening)
To be Published
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5FZL
 | | Crystal structure of the catalytic domain of human JARID1B in complex with 3D fragment 3-methyl-N-pyridin-4-yl-1,2-oxazole-5-carboxamide (N09954a) (ligand modelled based on PANDDA event map, SGC - Diamond I04-1 fragment screening) | | Descriptor: | 1,2-ETHANEDIOL, 3-methyl-N-(pyridin-4-yl)-1,2-oxazole-5-carboxamide, CHLORIDE ION, ... | | Authors: | Nowak, R, Krojer, T, Johansson, C, Kupinska, K, Szykowska, A, Pearce, N, Talon, R, Collins, P, Gileadi, C, Strain-Damerell, C, Burgess-Brown, N.A, Arrowsmith, C.H, Bountra, C, Edwards, A.M, von Delft, F, Brennan, P.E, Oppermann, U. | | Deposit date: | 2016-03-14 | | Release date: | 2016-04-06 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.55 Å) | | Cite: | Crystal Structure of the Catalytic Domain of Human Jarid1B in Complex with 3D Fragment 3-Methyl-N-Pyridin-4-Yl-1,2-Oxazole-5-Carboxamide (N09954A) (Ligand Modelled Based on Pandda Event Map, Sgc - Diamond I04-1 Fragment Screening)
To be Published
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7BLO
 | | VPS26 dimer region of metazoan membrane-assembled retromer:SNX3 complex modelled with human proteins | | Descriptor: | 2-(BUTANOYLOXY)-1-{[(HYDROXY{[2,3,4,6-TETRAHYDROXY-5-(PHOSPHONOOXY)CYCLOHEXYL]OXY}PHOSPHORYL)OXY]METHYL}ETHYL BUTANOATE, C-term (residues 493-54) of Wls (fitted sequence corresponds to hDMT1-II), Sorting nexin-3, ... | | Authors: | Leneva, N, Kovtun, O, Morado, D.R, Briggs, J.A.G, Owen, D.J. | | Deposit date: | 2021-01-18 | | Release date: | 2021-03-03 | | Last modified: | 2021-04-07 | | Method: | ELECTRON MICROSCOPY (9.5 Å) | | Cite: | Architecture and mechanism of metazoan retromer:SNX3 tubular coat assembly.
Sci Adv, 7, 2021
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6NN4
 | | The structure of human liver pyruvate kinase, hLPYK-D499N, in complex with Fru-1,6-BP | | Descriptor: | 1,2-ETHANEDIOL, 1,6-di-O-phosphono-beta-D-fructofuranose, PHOSPHOENOLPYRUVATE, ... | | Authors: | McFarlane, J.S, Ronnebaum, T.A, Meneely, K.M, Fenton, A.W, Lamb, A.L. | | Deposit date: | 2019-01-14 | | Release date: | 2019-06-19 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.15 Å) | | Cite: | Changes in the allosteric site of human liver pyruvate kinase upon activator binding include the breakage of an intersubunit cation-pi bond.
Acta Crystallogr.,Sect.F, 75, 2019
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6GAI
 | | BACTERIORHODOPSIN, 740 FS STATE, REAL-SPACE REFINED AGAINST 15% EXTRAPOLATED STRUCTURE FACTORS | | Descriptor: | 2,3-DI-PHYTANYL-GLYCEROL, Bacteriorhodopsin, DECANE, ... | | Authors: | Nass Kovacs, G, Colletier, J.-P, Gruenbein, M.L, Stensitzki, T, Batyuk, A, Carbajo, S, Doak, R.B, Ehrenberg, D, Foucar, L, Gasper, R, Gorel, A, Hilpert, M, Kloos, M, Koglin, J, Reinstein, J, Roome, C.M, Schlesinger, R, Seaberg, M, Shoeman, R.L, Stricker, M, Boutet, S, Haacke, S, Heberle, J, Domratcheva, T, Schlichting, I. | | Deposit date: | 2018-04-11 | | Release date: | 2019-04-24 | | Last modified: | 2019-07-31 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Three-dimensional view of ultrafast dynamics in photoexcited bacteriorhodopsin.
Nat Commun, 10, 2019
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8PXL
 | | Structure of NADH-DEPENDENT FERREDOXIN REDUCTASE, BPHA4, solved at wavelength 1.37 A | | Descriptor: | FLAVIN-ADENINE DINUCLEOTIDE, FORMIC ACID, Ferredoxin reductase, ... | | Authors: | El Omari, K, Duman, R, Mykhaylyk, V, Orr, C, Senda, M, Matsugaki, N, Kawano, Y, Wagner, A. | | Deposit date: | 2023-07-23 | | Release date: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Experimental phasing opportunities for macromolecular crystallography at very long wavelengths.
Commun Chem, 6, 2023
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6YQD
 | | Human histidine triad nucleotide-binding protein 2 (hHINT2) refined to 1.41 A in P212121 space group | | Descriptor: | Histidine triad nucleotide-binding protein 2, mitochondrial, POTASSIUM ION | | Authors: | Dolot, R.D, Wlodarczyk, A, Bujacz, G.D, Nawrot, B.C. | | Deposit date: | 2020-04-16 | | Release date: | 2020-04-29 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.407 Å) | | Cite: | Biochemical, crystallographic and biophysical characterization of histidine triad nucleotide-binding protein 2 with different ligands including a non-hydrolyzable analog of Ap4A.
Biochim Biophys Acta Gen Subj, 1865, 2021
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5G0T
 | | InhA in complex with a DNA encoded library hit | | Descriptor: | 1-benzyl-N-[cis-4-(2-{[(4-fluorophenyl)methyl][2-(methylamino)-2-oxoethyl]amino}-2-oxoethyl)cyclohexyl]-5-methyl-1H-1,2,3-triazole-4-carboxamide, ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE [NADH], NICOTINAMIDE-ADENINE-DINUCLEOTIDE | | Authors: | Read, J.A, Breed, J. | | Deposit date: | 2016-03-22 | | Release date: | 2016-11-30 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.54 Å) | | Cite: | Discovery of Cofactor-Specific, Bactericidal Mycobacterium Tuberculosis Inha Inhibitors Using DNA-Encoded Library Technology
Proc.Natl.Acad.Sci.USA, 113, 2016
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8PXG
 | | Structure of Streptactin, solved at wavelength 2.75 A | | Descriptor: | CHLORIDE ION, GLYCEROL, Streptavidin | | Authors: | El Omari, K, Duman, R, Mykhaylyk, V, Orr, C, Vecchia, L, Jones, E.Y, Wagner, A. | | Deposit date: | 2023-07-23 | | Release date: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Experimental phasing opportunities for macromolecular crystallography at very long wavelengths.
Commun Chem, 6, 2023
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6AZV
 | | IDO1/BMS-978587 crystal structure | | Descriptor: | (1R,2S)-2-(4-[bis(2-methylpropyl)amino]-3-{[(4-methylphenyl)carbamoyl]amino}phenyl)cyclopropane-1-carboxylic acid, Indoleamine 2,3-dioxygenase 1 | | Authors: | Lewis, H.A. | | Deposit date: | 2017-09-13 | | Release date: | 2018-03-21 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.755 Å) | | Cite: | Immune-modulating enzyme indoleamine 2,3-dioxygenase is effectively inhibited by targeting its apo-form.
Proc. Natl. Acad. Sci. U.S.A., 115, 2018
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7ZUK
 | | PENICILLIN-BINDING PROTEIN 1B (PBP-1B) in complex with lactone 7Az - Streptococcus pneumoniae R6 | | Descriptor: | 6-azido-N-[(2S)-1-oxidanylidene-1-[[(2S,3R)-3-oxidanyl-1-oxidanylidene-butan-2-yl]amino]-3-phenyl-propan-2-yl]hexanamide, CHLORIDE ION, DIMETHYL SULFOXIDE, ... | | Authors: | Flanders, P.L, Contreras-Martel, C, Martins, A, Brown, N.W, Shirley, J.D, Nauta, K.M, Dessen, A, Carlson, E.E, Ambrose, E.A. | | Deposit date: | 2022-05-12 | | Release date: | 2022-11-02 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.631 Å) | | Cite: | Combined Structural Analysis and Molecular Dynamics Reveal Penicillin-Binding Protein Inhibition Mode with beta-Lactones.
Acs Chem.Biol., 17, 2022
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7ZUJ
 | | PENICILLIN-BINDING PROTEIN 1B (PBP-1B) in complex with lactone 6Az - Streptococcus pneumoniae R6 | | Descriptor: | 6-azido-N-[(2S)-1-oxidanylidene-1-[[(2S,3R)-3-oxidanyl-1-oxidanylidene-butan-2-yl]amino]propan-2-yl]hexanamide, CHLORIDE ION, DIMETHYL SULFOXIDE, ... | | Authors: | Flanders, P.L, Contreras-Martel, C, Martins, A, Brown, N.W, Shirley, J.D, Nauta, K.M, Dessen, A, Carlson, E.E, Ambrose, E.A. | | Deposit date: | 2022-05-12 | | Release date: | 2022-11-02 | | Last modified: | 2024-10-09 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | Combined Structural Analysis and Molecular Dynamics Reveal Penicillin-Binding Protein Inhibition Mode with beta-Lactones.
Acs Chem.Biol., 17, 2022
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6QRQ
 | | Apo conformation of chemotaxis sensor ODP | | Descriptor: | Oxygen-binding diiron protein | | Authors: | Muok, A.R, Crane, B.R. | | Deposit date: | 2019-02-19 | | Release date: | 2019-06-19 | | Last modified: | 2024-06-19 | | Method: | X-RAY DIFFRACTION (2.562 Å) | | Cite: | A di-iron protein recruited as an Fe[II] and oxygen sensor for bacterial chemotaxis functions by stabilizing an iron-peroxy species.
Proc.Natl.Acad.Sci.USA, 116, 2019
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6R89
 | | Structure of Arabidopsis thaliana GLR3.3 ligand-binding domain in complex with L-cysteine | | Descriptor: | CHLORIDE ION, CYSTEINE, GLYCEROL, ... | | Authors: | Alfieri, A, Pederzoli, R, Costa, A. | | Deposit date: | 2019-04-01 | | Release date: | 2020-01-01 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | The structural bases for agonist diversity in anArabidopsis thalianaglutamate receptor-like channel.
Proc.Natl.Acad.Sci.USA, 117, 2020
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8PWN
 | | Structure of A2A adenosine receptor A2AR-StaR2-bRIL, solved at wavelength 2.75 A | | Descriptor: | Adenosine receptor A2a,Soluble cytochrome b562, CHOLESTEROL, OLEIC ACID, ... | | Authors: | El Omari, K, Duman, R, Mykhaylyk, V, Orr, C, Romano, M, Moraes, I, Wagner, A. | | Deposit date: | 2023-07-20 | | Release date: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Experimental phasing opportunities for macromolecular crystallography at very long wavelengths.
Commun Chem, 6, 2023
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7ZUL
 | | PENICILLIN-BINDING PROTEIN 1B (PBP-1B) in complex with 8Az lactone - Streptococcus pneumoniae R6 | | Descriptor: | 6-azido-N-[(2R)-1-oxidanylidene-1-[[(2S,3R)-3-oxidanyl-1-oxidanylidene-butan-2-yl]amino]-3-phenyl-propan-2-yl]hexanamide, CHLORIDE ION, Penicillin-binding protein 1b | | Authors: | Flanders, P.L, Contreras-Martel, C, Martins, A, Brown, N.W, Shirley, J.D, Nauta, K.M, Dessen, A, Carlson, E.E, Ambrose, E.A. | | Deposit date: | 2022-05-12 | | Release date: | 2022-11-02 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.744 Å) | | Cite: | Combined Structural Analysis and Molecular Dynamics Reveal Penicillin-Binding Protein Inhibition Mode with beta-Lactones.
Acs Chem.Biol., 17, 2022
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5FXE
 | | Crystal structure of eugenol oxidase in complex with coniferyl alcohol | | Descriptor: | (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enal, EUGENOL OXIDASE, FLAVIN-ADENINE DINUCLEOTIDE, ... | | Authors: | Nguyen, Q.-T, de Gonzalo, G, Binda, C, Martinez, A.R, Mattevi, A, Fraaije, M.W. | | Deposit date: | 2016-03-01 | | Release date: | 2016-07-27 | | Last modified: | 2024-10-09 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Biocatalytic Properties and Structural Analysis of Eugenol Oxidase from Rhodococcus Jostii Rha1: A Versatile Oxidative Biocatalyst.
Chembiochem, 17, 2016
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5FPQ
 | | Structure of Homo sapiens acetylcholinesterase phosphonylated by sarin. | | Descriptor: | ACETYLCHOLINESTERASE, PENTAETHYLENE GLYCOL | | Authors: | Allgardsson, A, Berg, L, Akfur, C, Hornberg, A, Worek, F, Linusson, A, Ekstrom, F. | | Deposit date: | 2015-12-02 | | Release date: | 2016-05-11 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Structure of a Prereaction Complex between the Nerve Agent Sarin, its Biological Target Acetylcholinesterase, and the Antidote Hi-6.
Proc.Natl.Acad.Sci.USA, 113, 2016
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8PXK
 | | Structure of NADH-DEPENDENT FERREDOXIN REDUCTASE, BPHA4, solved at wavelength 5.76 A | | Descriptor: | FLAVIN-ADENINE DINUCLEOTIDE, Ferredoxin reductase | | Authors: | El Omari, K, Duman, R, Mykhaylyk, V, Orr, C, Senda, M, Matsugaki, N, Kawano, Y, Wagner, A. | | Deposit date: | 2023-07-23 | | Release date: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (3.77 Å) | | Cite: | Experimental phasing opportunities for macromolecular crystallography at very long wavelengths.
Commun Chem, 6, 2023
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4S0I
 | | Biphenylalanine modified threonyl-tRNA synthetase from Pyrococcus abyssi: 11BIF, 42F, 79S, and 123A mutant | | Descriptor: | Threonine--tRNA ligase | | Authors: | Pearson, A.D, Mills, J.H, Song, Y, Nasertorabi, F, Han, G.W, Baker, D, Stevens, R.C, Schultz, P.G. | | Deposit date: | 2014-12-31 | | Release date: | 2015-03-18 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.36 Å) | | Cite: | Transition states. Trapping a transition state in a computationally designed protein bottle.
Science, 347, 2015
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6WOQ
 | | Structure of Hepatitis C Virus Envelope Glycoprotein E2 core from genotype 1a bound to neutralizing antibody HC1AM and non neutralizing antibody E1 | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Envelope glycoprotein E2, ... | | Authors: | Tzarum, N, Wilson, I.A, Law, M. | | Deposit date: | 2020-04-25 | | Release date: | 2020-08-19 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (3.667 Å) | | Cite: | An alternate conformation of HCV E2 neutralizing face as an additional vaccine target.
Sci Adv, 6, 2020
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8PX7
 | | Structure of Bacterial Multidrug Efflux transporter AcrB, solved at wavelength 3.02 A | | Descriptor: | Multidrug efflux pump subunit AcrB | | Authors: | El Omari, K, Duman, R, Mykhaylyk, V, Orr, C, Qu, F, Beis, K, Wagner, A. | | Deposit date: | 2023-07-22 | | Release date: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (3.4 Å) | | Cite: | Experimental phasing opportunities for macromolecular crystallography at very long wavelengths.
Commun Chem, 6, 2023
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6GCV
 | | Ligand binding domain (LBD) of the p. aeruginosa nitrate receptor McpN | | Descriptor: | ACETATE ION, Chemotaxis transducer, NITRATE ION, ... | | Authors: | Gavira, J.A, Krell, T, Martin-Mora, D, Ortega, A. | | Deposit date: | 2018-04-19 | | Release date: | 2018-09-19 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.3 Å) | | Cite: | The Molecular Mechanism of Nitrate Chemotaxis via Direct Ligand Binding to the PilJ Domain of McpN.
MBio, 10, 2019
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8PYZ
 | | Structure of Ompk36GD from Klebsiella pneumonia, solved at wavelength 4.13 A | | Descriptor: | (HYDROXYETHYLOXY)TRI(ETHYLOXY)OCTANE, LAURYL DIMETHYLAMINE-N-OXIDE, OmpK36 | | Authors: | Duman, R, El Omari, K, Mykhaylyk, V, Orr, C, Kwong, H, Beis, K, Wagner, A. | | Deposit date: | 2023-07-26 | | Release date: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Experimental phasing opportunities for macromolecular crystallography at very long wavelengths.
Commun Chem, 6, 2023
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